Compound Detail

CHEMBL1573309

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CCN(CC)CCn1c2ccccc2c2cnc(N)c(C#N)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1573309
Phase	Preclinical
Structure Type	MOL
InChI Key	YEVMYZBKILWGFV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.4

MW (Da)

2.99

ALogP

HBA

HBD

70.9

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.92

IC50 2 meas. best 4.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.92	5.1525	1206.0	4
G protein-coupled receptor kinase 6 CHEMBL6144	IC50	4.73	4.73	18750.0	2

Parameter	Value	Units	Species
CL	71.0	mL.min-1.g-1	Homo sapiens
CL	77.0	uL.min-1.(10^6cells)-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1206.0	nM	5.92	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	9469.0	nM	5.02	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	10151.0	nM	4.99	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti...	-
G protein-coupled receptor kinase 6	IC50	=	18750.0	nM	4.73	Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide ...	-
G protein-coupled receptor kinase 6	IC50	=	18750.0	nM	4.73	TBD: TBD	-
Unchecked	EC50	=	21014.0	nM	4.68	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301361	ADMET	3
-	10.6019/CHEMBL3301361	No relevant target	2

Data from ChEMBL 36 via Core Engine