Details of the Drug

General Information of Drug (ID: DMIBUW5)

Drug Name
GW-788388
Synonyms
452342-67-5; GW788388; 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)benzamide; GW-788388; GW 788388; UNII-N14114957J; CHEMBL202887; N14114957J; 4-[4-[3-(Pyridin-2-yl)-1H-pyrazol-4-yl]pyridin-2-yl]-N-(tetrahydropyran-4-yl)benzamide; N-(oxan-4-yl)-4-{4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]pyridin-2-yl}benzamide; 4-(4-(3-(Pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)-N-(tetrahydropyran-4-yl)benzamide; cc-69; SCHEMBL373524; SCHEMBL17926774; CTK8C0589; DTXSID70196444; EX-A122; AOB2606
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 425.5
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H23N5O2
IUPAC Name
N-(oxan-4-yl)-4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzamide
Canonical SMILES
C1COCCC1NC(=O)C2=CC=C(C=C2)C3=NC=CC(=C3)C4=C(NN=C4)C5=CC=CC=N5
InChI
InChI=1S/C25H23N5O2/c31-25(29-20-9-13-32-14-10-20)18-6-4-17(5-7-18)23-15-19(8-12-27-23)21-16-28-30-24(21)22-3-1-2-11-26-22/h1-8,11-12,15-16,20H,9-10,13-14H2,(H,28,30)(H,29,31)
InChIKey
SAGZIBJAQGBRQA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10202642
ChEBI ID
CHEMBL202887
CAS Number
452342-67-5
TTD ID
D0C3AD
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [1]
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_HUMAN Inhibitor [1]
TGF-beta receptor type I (TGFBR1) TTP4520 TGFR1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (CYP24A1) OTG2T749 CP24A_HUMAN Gene/Protein Processing [2]
Glutathione S-transferase Mu 2 (GSTM2) OTG4WT05 GSTM2_HUMAN Gene/Protein Processing [2]
Mothers against decapentaplegic homolog 2 (SMAD2) OTC6VB4K SMAD2_HUMAN Gene/Protein Processing [3]
Plasminogen activator inhibitor 1 (SERPINE1) OTT0MPQ3 PAI1_HUMAN Gene/Protein Processing [2]
Solute carrier family 2, facilitated glucose transporter member 1 (SLC2A1) OTA675TJ GTR1_HUMAN Gene/Protein Processing [2]
Transcription factor MafF (MAFF) OT9B7MX0 MAFF_HUMAN Gene/Protein Processing [2]
Wilms tumor protein OTP7KC3D WT1_HUMAN Gene/Protein Processing [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
LCK tyrosine protein kinase (LCK) DTT LCK 4.46E-02 -0.13 -1.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of 4-{4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]pyridin-2-yl}-N-(tetrahydro-2H- pyran-4-yl)benzamide (GW788388): a potent, selective, and orall... J Med Chem. 2006 Apr 6;49(7):2210-21.
2 Capturing time-dependent activation of genes and stress-response pathways using transcriptomics in iPSC-derived renal proximal tubule cells. Cell Biol Toxicol. 2023 Aug;39(4):1773-1793. doi: 10.1007/s10565-022-09783-5. Epub 2022 Dec 31.
3 T-2 toxin induces articular cartilage damage by increasing the expression of MMP-13 via the TGF- receptor pathway. Hum Exp Toxicol. 2022 Jan-Dec;41:9603271221075555. doi: 10.1177/09603271221075555.