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Compound Detail

CHEMBL429681

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Cc1ccccc1S(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(C)csc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429681
Phase Preclinical
Structure Type MOL
InChI Key QHZZKPZSTGOWRD-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
3.12
ALogP
7
HBA
1
HBD
78.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N5O2S2
MW 445.61
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.96

Activity Summary

IC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysophosphatidic acid receptor 2
CHEMBL3724
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysophosphatidic acid receptor 2 IC50 = 730.0 nM 6.14 Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequo... 18178086

Literature References

PubMed DOI Target Context # Activities
18178086 10.1016/j.bmcl.2007.12.024 Lysophosphatidic acid receptor 2 1

Data from ChEMBL 36 via Core Engine