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Compound Detail

CHEMBL4168048

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O=C(O)C[C@H](c1ccc2c(c1)OC(c1ccc(-c3cccc(O)c3)cc1)CC2)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168048
Phase Preclinical
Structure Type MOL
InChI Key PHEYUQCJRZQNEM-SKCDSABHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
6.09
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26O4
MW 414.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.69

Activity Summary

EC50 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 6.41 5.875 391.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 391.0 nM 6.41 Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... 30034601
Free fatty acid receptor 1 EC50 = 4580.0 nM 5.34 Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... 30034601

Literature References

PubMed DOI Target Context # Activities
30034601 10.1021/acsmedchemlett.8b00149 Free fatty acid receptor 1 4

Data from ChEMBL 36 via Core Engine