Details of the Drug

General Information of Drug (ID: DMAWTG3)

Drug Name
LY2109761
Synonyms LY-2109761; LY 2109761
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 441.5
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H27N5O2
IUPAC Name
4-[2-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyethyl]morpholine
Canonical SMILES
C1CC2=C(C(=NN2C1)C3=CC=CC=N3)C4=C5C=CC(=CC5=NC=C4)OCCN6CCOCC6
InChI
InChI=1S/C26H27N5O2/c1-2-9-27-22(4-1)26-25(24-5-3-11-31(24)29-26)21-8-10-28-23-18-19(6-7-20(21)23)33-17-14-30-12-15-32-16-13-30/h1-2,4,6-10,18H,3,5,11-17H2
InChIKey
IHLVSLOZUHKNMQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11655119
ChEBI ID
CHEMBL260015
CAS Number
700874-71-1
TTD ID
D06KKN
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
TGF-beta receptor type I (TGFBR1) TTP4520 TGFR1_HUMAN Inhibitor [1]
TGF-beta receptor type II (TGFBR2) TTZE3P7 TGFR2_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Actin, aortic smooth muscle (ACTA2) OTEDLG8E ACTA_HUMAN Gene/Protein Processing [2]
Collagen alpha-1(I) chain (COL1A1) OTI31178 CO1A1_HUMAN Gene/Protein Processing [2]
DNA-binding protein inhibitor ID-1 (ID1) OTKGNZN5 ID1_HUMAN Gene/Protein Processing [2]
Metalloproteinase inhibitor 1 (TIMP1) OTOXC51H TIMP1_HUMAN Gene/Protein Processing [2]
Mothers against decapentaplegic homolog 1 (SMAD1) OTQSHR25 SMAD1_HUMAN Gene/Protein Processing [2]
Mothers against decapentaplegic homolog 2 (SMAD2) OTC6VB4K SMAD2_HUMAN Gene/Protein Processing [2]
Transforming growth factor beta-1 proprotein (TGFB1) OTV5XHVH TGFB1_HUMAN Gene/Protein Processing [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
TGF-beta receptor type I (TGFBR1) DTT TGFBR1 2.62E-01 0.27 1.01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 LY2109761, a novel transforming growth factor beta receptor type I and type II dual inhibitor, as a therapeutic approach to suppressing pancreatic cancer metastasis. Mol Cancer Ther. 2008 Apr;7(4):829-40.
2 In vitro and ex vivo anti-fibrotic effects of LY2109761, a small molecule inhibitor against TGF-. Toxicol Appl Pharmacol. 2018 Sep 15;355:127-137. doi: 10.1016/j.taap.2018.07.001. Epub 2018 Jul 3.