Compound Detail

CHEMBL541973

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CC(C)CC(c1nnnn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL541973
Phase	Preclinical
Structure Type	MOL
InChI Key	DCCNEGBQLUHRSI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.9

MW (Da)

3.98

ALogP

HBA

HBD

70.6

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.8

EC50 1 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	EC50	8.02	8.02	9.5	1
Progesterone receptor CHEMBL208	IC50	7.8	7.8	16.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.06	5.06	8800.0	1

Parameter	Value	Units	Species
AUC	572.0	ng.hr.mL-1	Rattus norvegicus
Cmax	404.56	nM	Rattus norvegicus
F	100.0	%	Rattus norvegicus
T1/2	8.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	EC50	=	9.5	nM	8.02	Agonist activity at progesterone receptor in human T47D cells by alkaline phosph...	19376703
Progesterone receptor	IC50	=	16.0	nM	7.8	Binding affinity to progesterone receptor ligand binding domain by fluorimetric ...	19376703
Cytochrome P450 2C19	IC50	=	8800.0	nM	5.06	Inhibition of CYP2C19	19376703

PubMed	DOI	Target Context	# Activities
19376703	10.1016/j.bmcl.2009.03.146	Rattus norvegicus	4
19376703	10.1016/j.bmcl.2009.03.146	Progesterone receptor	3
19376703	10.1016/j.bmcl.2009.03.146	Cytochrome P450 2C19	1

Data from ChEMBL 36 via Core Engine