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Compound Detail

CHEMBL6016872

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Cc1cnc(-c2cccc(OCC(=O)NC3CCNCC3)c2)nc1Nc1ccc2[nH]ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6016872
Phase Preclinical
Structure Type MOL
InChI Key MPLCIPBYGVWSAJ-UHFFFAOYSA-N
2
Targets
22
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
3.32
ALogP
7
HBA
4
HBD
116.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N7O2
MW 457.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.70

Activity Summary

IC50 14 meas. best 7.16
Ki 8 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.16 6.24 70.0 8
Rho-associated protein kinase 2
CHEMBL2973
 Ki 7.1 7.1 80.0 4
Rho-associated protein kinase 1
CHEMBL3231
 Ki 6.58 6.58 260.0 4
Rho-associated protein kinase 1
CHEMBL3231
 IC50 5.6 5.3133 2500.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 IC50 = 70.0 nM 7.16 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 IC50 = 70.0 nM 7.16 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 70.0 nM 7.16 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 Ki = 80.0 nM 7.1 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 Ki = 80.0 nM 7.1 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 Ki = 80.0 nM 7.1 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 2 Ki = 80.0 nM 7.1 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 Ki = 260.0 nM 6.58 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 Ki = 260.0 nM 6.58 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 Ki = 260.0 nM 6.58 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 1 Ki = 260.0 nM 6.58 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 1960.0 nM 5.71 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 1960.0 nM 5.71 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 2 IC50 = 1960.0 nM 5.71 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 2 IC50 = 1960.0 nM 5.71 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 2500.0 nM 5.6 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 2 IC50 = 2500.0 nM 5.6 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -
Rho-associated protein kinase 1 IC50 = 2500.0 nM 5.6 ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibi... -
Rho-associated protein kinase 1 IC50 = 6690.0 nM 5.17 Kinase Inhibition Assay: Kinase inhibition can be determined using an IMAP® assa... -
Rho-associated protein kinase 1 IC50 = 6690.0 nM 5.17 Z′-LYTE Kinase Assay: Purified active ROCK1 and ROCK2 were obtained from Invitro... -

Data from ChEMBL 36 via Core Engine