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Compound Detail

CHEMBL2047159

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Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047159
Phase Preclinical
Structure Type MOL
InChI Key FOFXXEHXOCAJIW-GNAFDRTKSA-N
Parent Compound CHEMBL1829174
Active Moiety CHEMBL1829174
2
Targets
7
Activities
2
Assay Types
10
PK Parameters
11
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
5.31
ALogP
6
HBA
1
HBD
99.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34O8S
MW 542.65
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.01

Activity Summary

Ki 4 meas. best 7.42
EC50 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL4422
 EC50 7.85 7.615 14.0 2
Free fatty acid receptor 1
CHEMBL4422
 Ki 7.42 7.42 38.0 2
Free fatty acid receptor 1
CHEMBL1795180
 EC50 7.03 7.03 93.0 1
Free fatty acid receptor 1
CHEMBL1795180
 Ki 6.85 6.85 140.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 29450.0 ng.hr.mL-1 Canis lupus familiaris
AUC 65000.0 ng.hr.mL-1 Rattus norvegicus
CL 0.4965 mL.min-1.kg-1 Canis lupus familiaris
CL 0.5693 mL.min-1.kg-1 Rattus norvegicus
Cmax 6270.97 nM Canis lupus familiaris
Cmax 10998.02 nM Rattus norvegicus
F 92.4 % Canis lupus familiaris
F 76.0 % Rattus norvegicus
Tmax 2.0 hr Canis lupus familiaris
Tmax 1.0 hr Rattus norvegicus

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 GPR40 expressed in CHO cells assessed as calcium influ... 24900210
Free fatty acid receptor 1 Ki = 38.0 nM 7.42 Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}me... 22490067
Free fatty acid receptor 1 Ki = 38.0 nM 7.42 Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}met... 24900210
Free fatty acid receptor 1 EC50 = 41.8 nM 7.38 Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay 23582779
Free fatty acid receptor 1 EC50 = 93.0 nM 7.03 Agonist activity at GPR40 in rat INS-1 cells assessed as glucose-stimulated insu... 23582779
Free fatty acid receptor 1 Ki = 140.0 nM 6.85 Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}me... 22490067
Free fatty acid receptor 1 Ki = 140.0 nM 6.85 Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}met... 24900210

Literature References

PubMed DOI Target Context # Activities
24900210 10.1021/ml1000855 Rattus norvegicus 12
22490067 10.1021/jm300170m Rattus norvegicus 9
24900210 10.1021/ml1000855 Canis familiaris 8
22490067 10.1021/jm300170m Free fatty acid receptor 1 3
24900210 10.1021/ml1000855 Free fatty acid receptor 1 3
23582779 10.1016/j.bmcl.2013.03.060 Rhesus monkey 2
23582779 10.1016/j.bmcl.2013.03.060 Free fatty acid receptor 1 2
24900210 10.1021/ml1000855 Free fatty acid receptor 4 1
24900210 10.1021/ml1000855 Free fatty acid receptor 2 1
24900210 10.1021/ml1000855 Free fatty acid receptor 3 1
23582779 10.1016/j.bmcl.2013.03.060 Mus musculus 1

Data from ChEMBL 36 via Core Engine