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Compound Detail

CHEMBL5422928

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Cc1cccc(C)c1-c1cccc(COc2ccc([S@@+]([O-])CC(=O)O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422928
Phase Preclinical
Structure Type MOL
InChI Key MNEZFJYCAMIMED-NDEPHWFRSA-N
3
Targets
3
Activities
2
Assay Types
12
PK Parameters
8
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.74
ALogP
3
HBA
1
HBD
69.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22O4S
MW 394.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.16

Activity Summary

EC50 2 meas. best 7.56
IC50 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GPR40-Galpha16
CHEMBL5482994
 EC50 7.56 7.56 27.4 1
Free fatty acid receptor 1
CHEMBL4422
 EC50 7.34 7.34 45.3 1
Hepatocyte
CHEMBL613362
 IC50 4.26 4.26 55000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 870.9 ng.hr.mL-1 Rattus norvegicus
AUC 7620.9 ng.hr.mL-1 Rattus norvegicus
CL 6.3 mL.min-1.g-1 Rattus norvegicus
CL 8.8 mL.min-1.g-1 Homo sapiens
Cmax 2174.45 nM Rattus norvegicus
Cmax 3117.95 nM Rattus norvegicus
F 87.5 % Rattus norvegicus
T1/2 3.817 hr Rattus norvegicus
T1/2 0.105 hr Homo sapiens
T1/2 1.9 hr Rattus norvegicus
T1/2 3.2 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GPR40-Galpha16 EC50 = 27.4 nM 7.56 Agonist activity at human GPR40/Galpha-16 expressed in HEK293 cells by Fluo4-AM ... 36933395
Free fatty acid receptor 1 EC50 = 45.34 nM 7.34 Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based ... 36933395
Hepatocyte IC50 = 55000.0 nM 4.26 Cytotoxicity against rat primary hepatocytes assessed as cell viability incubate... 36933395

Literature References

PubMed DOI Target Context # Activities
36933395 10.1016/j.ejmech.2023.115267 ADMET 14
36933395 10.1016/j.ejmech.2023.115267 Hepatocyte 4
36933395 10.1016/j.ejmech.2023.115267 Free fatty acid receptor 1 2
36933395 10.1016/j.ejmech.2023.115267 GPR40-Galpha16 2
36933395 10.1016/j.ejmech.2023.115267 Free fatty acid receptor 4 1
36933395 10.1016/j.ejmech.2023.115267 Peroxisome proliferator-activated receptor gamma 1
36933395 10.1016/j.ejmech.2023.115267 Mus musculus 1
36933395 10.1016/j.ejmech.2023.115267 Unchecked 1

Data from ChEMBL 36 via Core Engine