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Compound Detail

CHEMBL3218006

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COc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218006
Phase Preclinical
Structure Type MOL
InChI Key BDCUKYUIVYKXCQ-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.54
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O2S
MW 340.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.16

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 8.0 7.954 10.0 5
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.64 7.504 23.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 10.0 nM 8.0 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 2 IC50 = 10.0 nM 8.0 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 2 IC50 = 11.0 nM 7.96 Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRP... 23275831
Rho-associated protein kinase 2 IC50 = 11.0 nM 7.96 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 2 IC50 = 14.0 nM 7.85 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 1 IC50 = 23.0 nM 7.64 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 1 IC50 = 27.0 nM 7.57 Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRP... 23275831
Rho-associated protein kinase 1 IC50 = 27.0 nM 7.57 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 1 IC50 = 30.0 nM 7.52 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -
Rho-associated protein kinase 1 IC50 = 60.0 nM 7.22 Inhibition Assay: Attention was focused on exploring, in turn, the SAR around th... -

Literature References

PubMed DOI Target Context # Activities
23275831 10.1039/c2md00320a Rho-associated protein kinase 1 1
23275831 10.1039/c2md00320a Rho-associated protein kinase 2 1
23275831 10.1039/c2md00320a Unchecked 1

Data from ChEMBL 36 via Core Engine