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Compound Detail

CHEMBL5279379

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Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)NC3=NC4CCN(C)CC4S3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279379
Phase Preclinical
Structure Type MOL
InChI Key PDYINJWAFUDMHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
1.81
ALogP
9
HBA
2
HBD
117.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N8O2S
MW 490.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.84

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 6.0 nM 8.22 Inhibition of ROCK2 (unknown origin) 26486225

Literature References

PubMed DOI Target Context # Activities
26486225 10.1021/acs.jmedchem.5b00683 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine