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Compound Detail

CHEMBL5399781

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Cc1nc(NC(C)CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2scc(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399781
Phase Preclinical
Structure Type MOL
InChI Key IZUQRCIFDMGOBG-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
4.42
ALogP
7
HBA
1
HBD
78.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25Cl2N5O2S2
MW 514.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.17

Activity Summary

IC50 4 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 2
CHEMBL3724
 IC50 5.75 5.265 1778.3 2
Lysophosphatidic acid receptor 1
CHEMBL3819
 IC50 5.0 4.965 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 2 IC50 = 1778.28 nM 5.75 Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as in... 37017110
Lysophosphatidic acid receptor 1 IC50 = 10000.0 nM 5.0 Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as in... 37017110
Lysophosphatidic acid receptor 1 IC50 = 11748.98 nM 4.93 Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as in... 37017110
Lysophosphatidic acid receptor 2 IC50 = 16595.87 nM 4.78 Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as in... 37017110

Literature References

PubMed DOI Target Context # Activities
37017110 10.1021/acs.jmedchem.2c02087 ADMET 4
37017110 10.1021/acs.jmedchem.2c02087 Lysophosphatidic acid receptor 2 2
37017110 10.1021/acs.jmedchem.2c02087 Lysophosphatidic acid receptor 1 2

Data from ChEMBL 36 via Core Engine