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Compound Detail

CHEMBL5768727

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CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)cc(N3CCN(C)CC3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5768727
Phase Preclinical
Structure Type MOL
InChI Key NYHFQHJERQSETO-UHFFFAOYSA-N
2
Targets
22
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
3.42
ALogP
8
HBA
3
HBD
111.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N8O2
MW 500.61
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.08

Activity Summary

IC50 14 meas. best 6.52
Ki 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 Ki 8.0 8.0 10.0 4
Rho-associated protein kinase 2
CHEMBL2973
 Ki 7.7 7.7 20.0 4
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.52 6.23 300.0 8
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.52 6.4933 300.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 1 Ki = 10.0 nM 8.0 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 Ki = 10.0 nM 8.0 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 Ki = 10.0 nM 8.0 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 1 Ki = 10.0 nM 8.0 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 Ki = 20.0 nM 7.7 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 Ki = 20.0 nM 7.7 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 Ki = 20.0 nM 7.7 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 2 Ki = 20.0 nM 7.7 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 300.0 nM 6.52 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 IC50 = 300.0 nM 6.52 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 300.0 nM 6.52 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 330.0 nM 6.48 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 330.0 nM 6.48 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 IC50 = 330.0 nM 6.48 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 1 IC50 = 330.0 nM 6.48 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 470.0 nM 6.33 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 IC50 = 470.0 nM 6.33 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 470.0 nM 6.33 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 2 IC50 = 470.0 nM 6.33 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 1000.0 nM 6.0 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -

Data from ChEMBL 36 via Core Engine