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Compound Detail

CHEMBL4778264

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O=C(O)C[C@@H](c1ccc(OCc2ccc3nc(-c4ccccc4)nn3c2)cc1)c1ccon1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778264
Phase Preclinical
Structure Type MOL
InChI Key KIZDOKWMTBVGAP-NRFANRHFSA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.57
ALogP
7
HBA
1
HBD
102.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N4O4
MW 440.46
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.20

Activity Summary

EC50 5 meas. best 7.85
Kd 1 meas. best 7.43
Ki 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 7.85 7.08 14.0 3
Free fatty acid receptor 1
CHEMBL4422
 Kd 7.43 7.43 37.0 1
Free fatty acid receptor 1
CHEMBL4422
 Ki 7.1 7.1 79.0 1
Free fatty acid receptor 1
CHEMBL5411
 EC50 5.42 5.42 3800.0 1
Free fatty acid receptor 1
CHEMBL1795180
 EC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 EC50 = 14.0 nM 7.85 Agonist activity at human recombinant full length GPR40 overexpressed in human H... 27749056
Free fatty acid receptor 1 Kd = 37.0 nM 7.43 Displacement of [3H]-(S)-2-(6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)bip... 27749056
Free fatty acid receptor 1 EC50 = 68.0 nM 7.17 Agonist activity at human recombinant full length GPR40 overexpressed in human H... 27749056
Free fatty acid receptor 1 Ki = 79.0 nM 7.1 Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed ... 27749056
Free fatty acid receptor 1 EC50 = 600.0 nM 6.22 Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused wit... 27749056
Free fatty acid receptor 1 EC50 = 3800.0 nM 5.42 Agonist activity at Prolink-tagged mouse GPR40 fused with EA-tagged beta-arresti... 27749056
Free fatty acid receptor 1 EC50 = 14000.0 nM 4.85 Agonist activity at Prolink-tagged rat GPR40 fused with EA-tagged beta-arrestin ... 27749056

Literature References

PubMed DOI Target Context # Activities
27749056 10.1021/acs.jmedchem.6b00892 Free fatty acid receptor 1 15
27749056 10.1021/acs.jmedchem.6b00892 Mus musculus 1
27749056 10.1021/acs.jmedchem.6b00892 ADMET 1
27749056 10.1021/acs.jmedchem.6b00892 Peroxisome proliferator-activated receptor alpha 1
27749056 10.1021/acs.jmedchem.6b00892 Peroxisome proliferator-activated receptor delta 1
27749056 10.1021/acs.jmedchem.6b00892 Peroxisome proliferator-activated receptor gamma 1
27749056 10.1021/acs.jmedchem.6b00892 No relevant target 1

Data from ChEMBL 36 via Core Engine