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Drug-Target Interaction

Drug

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PubChem ID:2662
Structure:
Synonyms:
169590-42-5
184007-95-2
194044-54-7
1oq5
4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonami
4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE
4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1Hpyrazol-1-yl] benzenesulfonamide
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
AI-525
Benzenesulfonamide, 4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-
Benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-
Benzenesulfonamide,4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)
BSPBio_003596
C07589
C105934
C17H14F3N3O2S
CCRIS 8679
CEL
Celebra
Celebrex
Celebrex (TN)
Celecox
Celecoxib
Celecoxib (JAN/USAN/INN)
Celecoxib (SC-58635)
Celecoxib [USAN]
Celocoxib
CHEBI:41423
cMAP_000027
D00567
DB00482
DivK1c_000893
Heumann brand of celecoxib
HSDB 7038
I01-1033
IDI1_000893
KBio1_000893
KBio2_000912
KBio2_002351
KBio2_003480
KBio2_004919
KBio2_006048
KBio2_007487
KBio3_002830
KBio3_003037
KBioGR_000723
KBioGR_002351
KBioSS_000912
KBioSS_002354
KS-1041
LS-31667
Mack brand of celecoxib
MLS001165684
MLS001195656
MLS001304708
NCGC00091455-01
NCGC00091455-02
NCGC00091455-03
NCGC00091455-04
NCI60_041049
NINDS_000893
NSC719627
Onsenal
p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide
Parke Davis brand of celecoxib
Pfizer brand of celecoxib
Pharmacia brand of celecoxib
Pharmacia Spain brand of celecoxib
SC 58635
SC-58553, SC-58635
SC-58635
SC58635
Searle brand of celecoxib
SMR000550473
Solexa
SPBio_001512
SPECTRUM1503678
Spectrum2_001576
Spectrum3_001996
Spectrum4_000182
Spectrum5_001324
Spectrum_000432
STOCK6S-51468
TL8001323
TPI-336
UNM-0000305813
Xilebao
YM 177
YM-177
YM177
ZINC02570895
ATC-Codes:
Side-Effects:
Side-EffectFrequency
headache0.1465
hypertension0.125
dyspepsia0.0776
upper respiratory tract infection0.0754
diarrhea0.058166668
sinusitis0.0472
gastroesophageal reflux disease0.047
nausea0.036857147
abdominal pain0.035800003
back pain0.031200001
dyspnea0.028
insomnia0.023
rash0.021599999
pharyngitis0.0182
rhinitis0.017199999
flatulence0.017199999
peripheral edema0.016999999
vomiting0.0165
dizziness0.015833333
vasculitis0.0010
fever0.0010
pulmonary embolism0.0010
vascular disorders0.0010
gangrene0.0010
osteitis0.0010
myositis0.0010
interstitial nephritis0.0010
pancytopenia0.0010
ventricular fibrillation0.0010
ulceration0.0010
esophageal perforation0.0010
pain0.0010
pancreatitis0.0010
erythema multiforme0.0010
epilepsy0.0010
toxic epidermal necrolysis0.0010
gastrointestinal bleeding0.0010
myocardial infarction0.0010
cardiac disorders0.0010
hypoglycemia0.0010
thrombocytopenia0.0010
hyponatremia0.0010
intestinal perforation0.0010
jaundice0.0010
syncope0.0010
stevens johnson syndrome0.0010
acute renal failure0.0010
leukopenia0.0010
thrombophlebitis0.0010
heart failure0.0010
congestive heart failure0.0010
bleeding0.0010
hepatitis0.0010
menstrual disorder0.0010
skin erythema0.0010
mediastinal disorders0.0010
allergic reactions0.0010
cerebrovascular accident0.0010
bronchospasm0.0010
angioedema0.0010
anosmia0.0010
confusion0.0010
acute pancreatitis0.0010
connective tissue disorders0.0010
aseptic meningitis0.0010
colitis0.0010
cholelithiasis0.0010
arthritis0.0010
breast disorders0.0010
transient ischemic attacks0.0010
ataxia0.0010
sepsis0.0010
deep venous thrombosis0.0010
angina0.0010
aplastic anemia0.0010
hallucinations0.0010
exfoliative dermatitis0.0010
anaphylactic shock0.0010
agranulocytosis0.0010
dysmenorrhea0.0010
liver failure0.0010
intracranial hemorrhage0.0010
decreased hearing0.0010
increased sweating0
tinnitus0
neuropathy0
synovitis0
blurred vision0
photosensitivity0
pruritus0
hypophosphatemia0
thrombocythemia0
proteinuria0
pneumonia0
paresthesia0
urinary frequency0
skin nodule0
elevated blood pressure0
breast neoplasm0
stomatitis0
tachycardia0
vaginal hemorrhage0
weight gain0
uveitis0
neck rigidity0
vaginitis0
migraine0
bronchitis0
cataract0
sinus bradycardia0
vertigo0
viral infection0
liver function tests abnormal0
urticaria0
hyperchloremia0
tendinitis0
tenesmus0
abdominal pain upper0
tooth disorder0
myalgia0
dry skin0
urinary incontinence0
urinary tract infection0
sgot increased0
alkaline phosphatase increased0
eye pain0
dry mouth0
adenomas0
coronary artery disease0
cough0
cystitis0
cyst0
deafness0
dysphagia0
dermatitis0
contact dermatitis0
diabetes mellitus0
diverticulitis0
somnolence0
dysuria0
ear pain0
ecchymosis0
edema0
constipation0
conjunctivitis0
albuminuria0
alopecia0
anemia0
anorexia0
anxiety0
aortic valve incompetence0
arthralgia0
asthenia0
bacterial infections0
clotting0
moniliasis0
cellulitis0
cerebral infarction0
cerebrovascular disorder0
chest pain0
epicondylitis0
epistaxis0
eructation0
arthrosis0
kidney calculus0
labyrinthitis0
laryngitis0
leg cramps0
breast pain0
melena0
fungal infection0
nail disorder0
nasopharyngitis0
nervousness0
neuralgia0
gastroenteritis0
otitis media0
ovarian cyst0
influenza0
infection0
esophagitis0
fatigue0
vitreous floaters0
flushing0
gastritis0
glaucoma0
hematuria0
hemorrhoids0
hiatal hernia0
herpes simplex0
herpes zoster0
hypercholesterolemia0
hyperglycemia0
hypersensitivity0
hypokalemia0
palpitations0

Target

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Uniprot ID:Q6LCE7_HUMAN
Synonyms:
Cyclooxygenase-1
EC-Numbers:1.14.99.1
Organism:Homo sapiens
Human
PDB IDs:-

Binding Affinities:

Ki: Kd:Ic 50:Ec50/Ic50:
----

References:

15205346
From the cyclooxygenase-2 inhibitor celecoxib to a novel class of 3-phosphoinositide-dependent protein kinase-1 inhibitors.. Jiuxiang Zhu; Jui-Wen Huang; Ping-Hui Tseng; Ya-Ting Yang; Joseph Fowble; Chung-Wai Shiau; Yeng-Jeng Shaw; Samuel K Kulp; Ching-Shih Chen (2004) Cancer research display abstract
The blockade of Akt activation through the inhibition of 3-phosphoinositide-dependent kinase-1 (PDK-1) represents a major signaling mechanism whereby celecoxib mediates apoptosis. Celecoxib, however, is a weak PDK-1 inhibitor (IC(50), 48 microM), requiring at least 30 microM to exhibit discernable effects on the growth of tumor cells in vitro. Here, we report the structure-based optimization of celecoxib to develop PDK-1 inhibitors with greater potency in enzyme inhibition and growth inhibition. Kinetics of PDK-1 inhibition by celecoxib with respect to ATP suggest that celecoxib derivatives inhibit PDK-1 by competing with ATP for binding, a mechanism reminiscent to that of many kinase inhibitors. Structure-activity analysis together with molecular modeling was used to generate compounds that were tested for their potency in inhibiting PDK-1 kinase activity and in inducing apoptosis in PC-3 prostate cancer cells. Docking of potent compounds into the ATP-binding site of PDK-1 was performed for lead optimization, leading to two compounds, OSU-03012 and OSU-03013, with IC(50) values in PDK-1 inhibition and apoptosis induction in the low microM range. Exposure of PC-3 cells to these agents led to Akt dephosphorylation and inhibition of p70 S6 kinase activity. Moreover, overexpression of constitutively active forms of PDK-1 and Akt partially protected OSU-03012-induced apoptosis. Screening in a panel of 60 cell lines and more extensive testing in PC-3 cells indicated that the mean concentration for total growth inhibition was approximately 3 microM for both agents. Considering the conserved role of PDK-1/Akt signaling in promoting tumorigenesis, these celecoxib analogs are of translational relevance for cancer prevention and therapy.