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Compound Detail

CHEMBL5986438

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O=C(COc1cccc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)c1)N1CCS(=O)(=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5986438
Phase Preclinical
Structure Type MOL
InChI Key WFKLFDCBQRLEGM-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

478.5
MW (Da)
2.40
ALogP
8
HBA
2
HBD
130.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O4S
MW 478.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.10

Activity Summary

IC50 4 meas. best 5.37
Ki 4 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 Ki 6.77 6.77 170.0 4
Rho-associated protein kinase 2
CHEMBL2973
 IC50 5.37 5.37 4250.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 Ki = 170.0 nM 6.77 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 Ki = 170.0 nM 6.77 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 2 Ki = 170.0 nM 6.77 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 Ki = 170.0 nM 6.77 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 4250.0 nM 5.37 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 4250.0 nM 5.37 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 2 IC50 = 4250.0 nM 5.37 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 IC50 = 4250.0 nM 5.37 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -

Data from ChEMBL 36 via Core Engine