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Compound Detail

CHEMBL5850835

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Cc1cnc(-c2cccc(OCC(=O)NC3CC3)c2)nc1Nc1ccc2[nH]ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5850835
Phase Preclinical
Structure Type MOL
InChI Key BZWZTDIGHSASNW-UHFFFAOYSA-N
2
Targets
22
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.73
ALogP
6
HBA
3
HBD
104.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O2
MW 414.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.93

Activity Summary

IC50 14 meas. best 7.52
Ki 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.52 6.5725 30.0 8
Rho-associated protein kinase 2
CHEMBL2973
 Ki 7.52 7.52 30.0 4
Rho-associated protein kinase 1
CHEMBL3231
 Ki 5.7 5.7 2010.0 4
Rho-associated protein kinase 1
CHEMBL3231
 IC50 5.46 4.6667 3500.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 30.0 nM 7.52 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 IC50 = 30.0 nM 7.52 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 30.0 nM 7.52 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 Ki = 30.0 nM 7.52 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 Ki = 30.0 nM 7.52 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 Ki = 30.0 nM 7.52 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 2 Ki = 30.0 nM 7.52 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 720.0 nM 6.14 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 720.0 nM 6.14 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 2 IC50 = 720.0 nM 6.14 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 IC50 = 720.0 nM 6.14 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 Ki = 2010.0 nM 5.7 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 Ki = 2010.0 nM 5.7 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 Ki = 2010.0 nM 5.7 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 1 Ki = 2010.0 nM 5.7 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 3500.0 nM 5.46 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 3500.0 nM 5.46 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 IC50 = 3500.0 nM 5.46 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 53450.0 nM 4.27 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 53450.0 nM 4.27 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -

Data from ChEMBL 36 via Core Engine