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
CAS Number
452342-67-5
TTD ID
D0C3AD

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]
Ephrin type-A receptor 3 (EPHA3) OTZJF3ML EPHA3_HUMAN Gene/Protein Processing [2]
Glutathione S-transferase Mu 2 (GSTM2) OTG4WT05 GSTM2_HUMAN Gene/Protein Processing [2]
Metallothionein-2 (MT2A) OTHOACHD MT2_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]
TGF-beta receptor type-2 (TGFBR2) OT3P7GZP TGFR2_HUMAN Gene/Protein Processing [3]
Transcription factor MafF (MAFF) OT9B7MX0 MAFF_HUMAN Gene/Protein Processing [2]
Wilms tumor protein OTP7KC3D WT1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.