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Compound Detail

CHEMBL5841511

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

Basic Information

ChEMBL ID CHEMBL5841511
Phase Preclinical
Structure Type MOL
InChI Key IODGZAZCPIZLOK-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.63
ALogP
6
HBA
3
HBD
118.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N6O2
MW 360.38
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.05

Activity Summary

IC50 6 meas. best 5.33
Ki 6 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 Ki 6.75 6.75 180.0 3
Rho-associated protein kinase 1
CHEMBL3231
 Ki 6.06 6.06 870.0 3
Rho-associated protein kinase 2
CHEMBL2973
 IC50 5.33 5.33 4640.0 3
Rho-associated protein kinase 1
CHEMBL3231
 IC50 4.65 4.65 22530.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 Ki = 180.0 nM 6.75 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 Ki = 180.0 nM 6.75 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 Ki = 180.0 nM 6.75 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 Ki = 870.0 nM 6.06 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 Ki = 870.0 nM 6.06 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 Ki = 870.0 nM 6.06 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 4640.0 nM 5.33 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 4640.0 nM 5.33 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 IC50 = 4640.0 nM 5.33 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 22530.0 nM 4.65 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 22530.0 nM 4.65 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 IC50 = 22530.0 nM 4.65 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -

Data from ChEMBL 36 via Core Engine