Compound Detail

CHEMBL17551

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Nc1ccc2[nH]ncc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL17551
Phase	Preclinical
Structure Type	MOL
InChI Key	XBTOSRUBOXQWBO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

133.2

MW (Da)

1.15

ALogP

HBA

HBD

54.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 3.92

EC50 1 meas. best 4.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	4.44	4.44	36100.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	3.92	3.92	119700.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	3.74	3.74	181300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	36100.0	nM	4.44	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Rho-associated protein kinase 2	IC50	=	119700.0	nM	3.92	Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay	22272748
Rho-associated protein kinase 1	IC50	=	181300.0	nM	3.74	Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr b...	22272748

PubMed	DOI	Target Context	# Activities
33257173	10.1016/j.ejmech.2020.113042	Mus musculus	11
33257173	10.1016/j.ejmech.2020.113042	ADMET	5
7205868	10.1021/jm00133a025	Rattus norvegicus	2
19679481	10.1016/j.bmc.2009.07.067	Nitric oxide synthase 1	1
22272748	10.1021/jm201289r	Rho-associated protein kinase 2	1
22272748	10.1021/jm201289r	Rho-associated protein kinase 1	1
33257173	10.1016/j.ejmech.2020.113042	Fatty-acid amide hydrolase 1	1
33257173	10.1016/j.ejmech.2020.113042	Unchecked	1

Data from ChEMBL 36 via Core Engine