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Compound Detail

CHEMBL361501

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Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361501
Phase Preclinical
Structure Type MOL
InChI Key LLIFMNUXGDHTRO-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

475.0
MW (Da)
6.32
ALogP
6
HBA
2
HBD
101.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN2O5S
MW 474.97
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

IC50 10 meas. best 7.34
Ki 3 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 1
CHEMBL3819
 IC50 7.34 6.53 46.0 5
Lysophosphatidic acid receptor 3
CHEMBL3250
 Ki 6.83 6.83 148.0 1
Lysophosphatidic acid receptor 1
CHEMBL4595
 IC50 6.8 6.8 160.0 1
Lysophosphatidic acid receptor 3
CHEMBL3250
 IC50 6.52 6.16 301.0 2
Lysophosphatidic acid receptor 1
CHEMBL3819
 Ki 6.37 6.37 425.0 1
Lysophosphatidic acid receptor 2
CHEMBL3724
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 Ki 5.76 5.76 1740.0 1
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3384.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 1 IC50 = 46.0 nM 7.34 Antagonist activity at LPA1 expressed in human chem1 cells assessed as effect on... 20056548
Lysophosphatidic acid receptor 3 Ki = 148.0 nM 6.83 Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat he... 16033271
Lysophosphatidic acid receptor 1 IC50 = 160.0 nM 6.8 Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as i... 17467986
Lysophosphatidic acid receptor 1 IC50 = 160.0 nM 6.8 Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of ... 22894757
Lysophosphatidic acid receptor 3 IC50 = 301.0 nM 6.52 Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expres... 16033271
Lysophosphatidic acid receptor 1 Ki = 425.0 nM 6.37 Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat he... 16033271
Lysophosphatidic acid receptor 1 IC50 = 510.0 nM 6.29 Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells ... 17467986
Lysophosphatidic acid receptor 1 IC50 = 762.0 nM 6.12 Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expres... 16033271
Lysophosphatidic acid receptor 1 IC50 = 800.0 nM 6.1 Antagonist activity at LPA1 receptor (unknown origin) expressed in cells assesse... 35948083
Lysophosphatidic acid receptor 2 IC50 = 1200.0 nM 5.92 Antagonist activity at LPA2 receptor (unknown origin) expressed in cells assesse... 35948083
Lysophosphatidic acid receptor 3 IC50 = 1600.0 nM 5.8 Antagonist activity at LPA3 receptor (unknown origin) expressed in cells assesse... 35948083
Unchecked Ki = 1740.0 nM 5.76 Binding affinity for Lysophosphatidic acid receptor in PC-3 cells 16033271
Unchecked IC50 = 3384.0 nM 5.47 Inhibition of LPA-induced calcium transients in PC-3 cells 16033271

Literature References

PubMed DOI Target Context # Activities
16033271 10.1021/jm049609r Unchecked 3
35948083 10.1021/acs.jmedchem.2c00046 Lysophosphatidic acid receptor 2 3
35948083 10.1021/acs.jmedchem.2c00046 Lysophosphatidic acid receptor 1 3
16033271 10.1021/jm049609r Lysophosphatidic acid receptor 3 3
16033271 10.1021/jm049609r Lysophosphatidic acid receptor 1 3
16033271 10.1021/jm049609r Lysophosphatidic acid receptor 2 3
17467986 10.1016/j.bmcl.2007.04.024 Lysophosphatidic acid receptor 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
35948083 10.1021/acs.jmedchem.2c00046 Lysophosphatidic acid receptor 3 2
20056548 10.1016/j.bmc.2009.12.020 Lysophosphatidic acid receptor 1 2
22658556 10.1016/j.bmcl.2012.05.012 Lysophosphatidic acid receptor 2 1
22658556 10.1016/j.bmcl.2012.05.012 Lysophosphatidic acid receptor 1 1
22658556 10.1016/j.bmcl.2012.05.012 Unchecked 1
22894757 10.1021/jm301022v Lysophosphatidic acid receptor 1 1
22180836 10.1039/c0md00273a Lysophosphatidic acid receptor 1 1
22180836 10.1039/c0md00273a Lysophosphatidic acid receptor 3 1
- 10.1039/C5MD00081E Lysophosphatidic acid receptor 1 1
- 10.1039/C5MD00081E Autotaxin 1
22801643 10.1016/j.bmcl.2012.06.057 Lysophosphatidic acid receptor 5 1
20056548 10.1016/j.bmc.2009.12.020 Lysophosphatidic acid receptor 5 1

Data from ChEMBL 36 via Core Engine