Compound Detail

CHEMBL4879319

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Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)nc3)C2=S)cnc1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4879319
Phase	Preclinical
Structure Type	MOL
InChI Key	PMIXDFGOWWPZCA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.6

MW (Da)

2.85

ALogP

HBA

HBD

94.4

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	IC50	7.09	7.005	81.0	2
VCaP CHEMBL4296508	IC50	6.58	6.58	264.0	1

Parameter	Value	Units	Species
AUC	7800.0	ng.hr.mL-1	Mus musculus
CL	19.4	mL.min-1.kg-1	Mus musculus
Cmax	1880.0	nM	Mus musculus
F	92.0	%	Mus musculus
T1/2	3.0	hr	Mus musculus
T1/2	3.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	IC50	=	81.0	nM	7.09	Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNC...	33470111
Androgen receptor	IC50	=	120.0	nM	6.92	Antagonist activity at AR wild-type (unknown origin) transfected in human LNCAP ...	33470111
VCaP	IC50	=	264.0	nM	6.58	Antiproliferative activity against human VCaP cells expressing wild-type androge...	33470111

PubMed	DOI	Target Context	# Activities
33470111	10.1021/acs.jmedchem.0c01563	Androgen receptor	14
33470111	10.1021/acs.jmedchem.0c01563	ADMET	8
33470111	10.1021/acs.jmedchem.0c01563	VCaP	1

Data from ChEMBL 36 via Core Engine