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Compound Detail

CHEMBL1084107

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CN(C)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084107
Phase Preclinical
Structure Type MOL
InChI Key SWUSXUHTTZKEQG-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
7
PK Parameters
15
Publications
0
Known Names

Molecular Properties

355.8
MW (Da)
3.42
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClN3O2
MW 355.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.17

Activity Summary

IC50 5 meas. best 7.72
EC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.72 7.65 19.0 2
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.72 7.72 19.0 1
Rattus norvegicus
CHEMBL376
 EC50 7.16 7.16 69.0 1
Rattus norvegicus
CHEMBL376
 IC50 7.05 7.05 90.0 1
Serine/threonine-protein kinase N2
CHEMBL3032
 IC50 5.64 5.64 2300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 30.0 ng.hr.mL-1 Rattus norvegicus
CL 123.0 mL.min-1.kg-1 Rattus norvegicus
F 2.0 % Rattus norvegicus
T1/2 0.05 hr Rattus norvegicus
T1/2 0.25 hr Homo sapiens
T1/2 2.5 hr Rattus norvegicus
T1/2 0.25 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 1 IC50 = 19.0 nM 7.72 Inhibition of ROCK1 20462760
Rho-associated protein kinase 2 IC50 = 19.0 nM 7.72 Inhibition of ROCK2 20678931
Rho-associated protein kinase 2 IC50 = 26.0 nM 7.58 Inhibition of ROCK2 20462760
Rattus norvegicus EC50 = 69.0 nM 7.16 Antihypertensive activity in spontaneously hypertensive rat aortic ring assessed... 20678931
Rattus norvegicus IC50 = 90.0 nM 7.05 Vasodilatory activity in Sprague-Dawley rat assessed as inhibition of aortic rin... 20462760
Serine/threonine-protein kinase N2 IC50 = 2300.0 nM 5.64 Inhibition of Prkcl2 20462760

Literature References

PubMed DOI Target Context # Activities
20462760 10.1016/j.bmcl.2010.04.070 Rattus norvegicus 5
20462760 10.1016/j.bmcl.2010.04.070 Liver microsomes 2
20462760 10.1016/j.bmcl.2010.04.070 Rho-associated protein kinase 2 1
20462760 10.1016/j.bmcl.2010.04.070 Rho-associated protein kinase 1 1
20462760 10.1016/j.bmcl.2010.04.070 Protein kinase C epsilon type 1
20462760 10.1016/j.bmcl.2010.04.070 Myotonin-protein kinase 1
20462760 10.1016/j.bmcl.2010.04.070 Cell division control protein 42 homolog 1
20462760 10.1016/j.bmcl.2010.04.070 Serine/threonine-protein kinase N2 1
20462760 10.1016/j.bmcl.2010.04.070 No relevant target 1
20462760 10.1016/j.bmcl.2010.04.070 Cytochrome P450 1A2 1
20462760 10.1016/j.bmcl.2010.04.070 Voltage-gated inwardly rectifying potassium channel KCNH2 1
20462760 10.1016/j.bmcl.2010.04.070 HeLa 1
20678931 10.1016/j.bmcl.2010.07.014 Rho-associated protein kinase 2 1
20678931 10.1016/j.bmcl.2010.07.014 Rattus norvegicus 1
20678931 10.1016/j.bmcl.2010.07.014 Liver microsomes 1

Data from ChEMBL 36 via Core Engine