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Compound Detail

CHEMBL2048623

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Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048623
Phase Preclinical
Structure Type MOL
InChI Key RPAHCZZXEGWBDL-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
5.66
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.39
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C29H31FO6S
MW 526.63
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.55

Activity Summary

Ki 9 meas. best 8.19
EC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Free fatty acid receptor 1
CHEMBL1795180
 Ki 8.19 8.19 6.4 1
Free fatty acid receptor 1
CHEMBL4422
 Ki 7.8 7.8 16.0 2
Free fatty acid receptor 1
CHEMBL4422
 EC50 7.6 7.6 25.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.03 6.03 924.7 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.91 5.91 1225.5 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.12 5.12 7519.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Free fatty acid receptor 1 Ki = 6.4 nM 8.19 Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}met... 22428944
Free fatty acid receptor 1 Ki = 16.0 nM 7.8 Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}met... 22428944
Free fatty acid receptor 1 Ki = 16.0 nM 7.8 FFAR1 binding assay -
Free fatty acid receptor 1 EC50 = 25.0 nM 7.6 Agonist activity at human GPR40 receptor expressed in CHO cells assessed as incr... 22428944
Free fatty acid receptor 1 EC50 = 25.0 nM 7.6 FLIPR functional assay (Ca influx activity of CHO cells) -
D(3) dopamine receptor Ki = 924.7 nM 6.03 GPCRScan assay: inhibition of D3 -
D(3) dopamine receptor Ki = 933.25 nM 6.03 GPCRScan assay: inhibition of D3 -
D(4) dopamine receptor Ki = 1225.46 nM 5.91 GPCRScan assay: inhibition of D4 -
D(4) dopamine receptor Ki = 1230.27 nM 5.91 GPCRScan assay: inhibition of D4 -
Alpha-1D adrenergic receptor Ki = 7519.69 nM 5.12 GPCRScan assay: inhibition of Alpha1D -
Alpha-1D adrenergic receptor Ki = 7585.78 nM 5.12 GPCRScan assay: inhibition of Alpha1D -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058642 Unchecked 44
- 10.6019/CHEMBL5303304 U2OS 7
22428944 10.1021/jm2016123 Unchecked 6
- 10.6019/CHEMBL5303304 Fibroblast 5
- 10.6019/CHEMBL5303304 HEK-293T 5
22428944 10.1021/jm2016123 HepG2 4
- 10.6019/CHEMBL5058642 Beta-2 adrenergic receptor 4
- 10.6019/CHEMBL5058642 D(4) dopamine receptor 4
- 10.6019/CHEMBL5058642 D(3) dopamine receptor 4
- 10.6019/CHEMBL5058642 Sodium-dependent dopamine transporter 4
- 10.6019/CHEMBL5058642 Voltage-dependent L-type calcium channel subunit alpha-1C 3
- 10.6019/CHEMBL5058642 Alpha-1D adrenergic receptor 3
22428944 10.1021/jm2016123 Free fatty acid receptor 1 3
- 10.6019/CHEMBL5058642 Muscarinic acetylcholine receptor M2 2
- 10.6019/CHEMBL5058642 Mu-type opioid receptor 2
- 10.6019/CHEMBL5058642 Muscarinic acetylcholine receptor M1 2
- 10.6019/CHEMBL5058642 Histamine H2 receptor 2
- 10.6019/CHEMBL5058642 D(2) dopamine receptor 2
- 10.6019/CHEMBL5058642 Gamma-aminobutyric acid type B receptor subunit 1 2
- 10.6019/CHEMBL5058642 Muscarinic acetylcholine receptor M3 2

Data from ChEMBL 36 via Core Engine