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Quick search ChEMBL 36
Compound Detail

CHEMBL1078052

CHOLIC ACID, METHYL ESTER
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COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1078052
Name CHOLIC ACID, METHYL ESTER
Phase Preclinical
Structure Type MOL
InChI Key DLYVTEULDNMQAR-SRNOMOOLSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
3.54
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H42O5
MW 422.61
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.64

Activity Summary

IC50 2 meas. best 5.43
Ki 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 Ki 5.54 5.54 2890.0 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 IC50 5.43 5.43 3715.3 1
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 Ki 5.34 5.34 4580.0 1
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 IC50 5.08 5.08 8317.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier organic anion transporter family member 1B3 Ki = 2890.0 nM 5.54 Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B3 IC50 = 3715.35 nM 5.43 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce... 23571415
Solute carrier organic anion transporter family member 1B1 Ki = 4580.0 nM 5.34 Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B1 IC50 = 8317.64 nM 5.08 pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce... 23571415

Literature References

PubMed DOI Target Context # Activities
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 3
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 3
19679476 10.1016/j.bmcl.2009.07.117 Escherichia coli 1
19679476 10.1016/j.bmcl.2009.07.117 Pseudomonas aeruginosa 1
19679476 10.1016/j.bmcl.2009.07.117 Staphylococcus aureus 1
19679476 10.1016/j.bmcl.2009.07.117 Candida albicans 1
19679476 10.1016/j.bmcl.2009.07.117 Cryptococcus neoformans 1
19679476 10.1016/j.bmcl.2009.07.117 Sporothrix schenckii 1
19679476 10.1016/j.bmcl.2009.07.117 Trichophyton mentagrophytes 1
19679476 10.1016/j.bmcl.2009.07.117 Aspergillus fumigatus 1
19679476 10.1016/j.bmcl.2009.07.117 Candida parapsilosis 1

Data from ChEMBL 36 via Core Engine