Details of the Drug

General Information of Drug (ID: DM9UZD7)

• Drug Name: Bile acid
• Synonyms: Bile Salts; Bile acid; Bile salt; CHEBI:22868

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 408.6
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C24H40O5
  IUPAC Name: 4-[(3R,5S,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
  InChI: BHQCQFFYRZLCQQ-UMZBRFQRSA-N
  InChIKey: 1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m0/s1
• Cross-matching ID:
  PubChem CID: 439520
  ChEBI ID: CHEBI:22868
  INTEDE ID: DR2509

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
G-protein coupled bile acid receptor 1 (GPBAR1)	TTSDVTR	GPBAR_HUMAN	Inhibitor	[1]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 7A1 (CYP7A1) Main DME	DEDZRQ1	CP7A1_HUMAN	Substrate	[2]

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
G-protein coupled bile acid receptor 1 (GPBAR1)	DTT	GPBAR1	4.60E-01	0.02	0.09
Cytochrome P450 7A1 (CYP7A1)	DME	CYP7A1	9.79E-01	-7.86E-01	-3.93E-01

References

• [1] Synthesis and SAR of 2-aryl-3-aminomethylquinolines as agonists of the bile acid receptor TGR5. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5718-21.
• [2] FGF15 activates Hippo signaling to suppress bile acid metabolism and liver tumorigenesis. Dev Cell. 2019 Feb 25;48(4):460-474.e9.