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Compound Detail

CHEMBL5846023

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CC(C)C1CCC(C(=O)Nc2ccncc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5846023
Phase Preclinical
Structure Type MOL
InChI Key ZOJWMHJRZRKSRN-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
3.48
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N2O
MW 246.35
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.20

Activity Summary

IC50 4 meas. best 5.95
Ki 4 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 Ki 7.4 7.4 40.0 2
Rho-associated protein kinase 2
CHEMBL2973
 Ki 7.22 7.22 60.0 2
Rho-associated protein kinase 1
CHEMBL3231
 IC50 5.95 5.95 1130.0 2
Rho-associated protein kinase 2
CHEMBL2973
 IC50 5.79 5.79 1630.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 1 Ki = 40.0 nM 7.4 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 Ki = 40.0 nM 7.4 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 Ki = 60.0 nM 7.22 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 Ki = 60.0 nM 7.22 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 1130.0 nM 5.95 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 IC50 = 1130.0 nM 5.95 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 1630.0 nM 5.79 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 IC50 = 1630.0 nM 5.79 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -

Data from ChEMBL 36 via Core Engine