Compound Detail

CHEMBL218719

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CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL218719
Phase	Preclinical
Structure Type	MOL
InChI Key	PDSGDBHQLRAVID-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.4

MW (Da)

4.10

ALogP

HBA

HBD

86.9

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	IC50	8.3	8.3	5.0	1
Thoracic aorta CHEMBL2367449	IC50	7.41	7.41	39.0	1
Ribosomal protein S6 kinase alpha-1 CHEMBL2553	IC50	6.13	6.13	740.0	1

Parameter	Value	Units	Species
CL	51.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	760.15	nM	Rattus norvegicus
F	22.0	%	Rattus norvegicus
T1/2	0.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 1	IC50	=	5.0	nM	8.3	Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM	17201405
Thoracic aorta	IC50	=	39.0	nM	7.41	Dilatory activity against phenylephrine-induced contraction of Sprague-Dawley ra...	17201405
Ribosomal protein S6 kinase alpha-1	IC50	=	740.0	nM	6.13	Inhibition of RSK1	17201405

PubMed	DOI	Target Context	# Activities
17201405	10.1021/jm0609014	Rattus norvegicus	5
17201405	10.1021/jm0609014	Rho-associated protein kinase 1	1
17201405	10.1021/jm0609014	Thoracic aorta	1
17201405	10.1021/jm0609014	Ribosomal protein S6 kinase alpha-1	1
17201405	10.1021/jm0609014	Ribosomal protein S6 kinase beta-1	1

Data from ChEMBL 36 via Core Engine