Compound Detail

CHEMBL4060271

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Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4060271
Phase	Preclinical
Structure Type	MOL
InChI Key	SNXSUBYHKSATAO-HZMBPMFUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.8

MW (Da)

2.87

ALogP

HBA

HBD

47.3

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.7

EC50 1 meas. best 9.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	IC50	9.7	9.3367	0.2	3
Androgen receptor CHEMBL1871	EC50	9.54	9.54	0.3	1

Parameter	Value	Units	Species
AUC	236.7	ng.hr.mL-1	Rattus norvegicus
CL	31.43	mL.min-1.kg-1	Rattus norvegicus
F	44.5	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	IC50	=	0.2	nM	9.7	Agonist activity at androgen receptor (unknown origin) expressed in African gree...	28363748
Androgen receptor	EC50	=	0.29	nM	9.54	Agonist activity to human Androgen receptor in African green monkey COS-7 cells ...	35786895
Androgen receptor	IC50	=	0.49	nM	9.31	Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen recepto...	28363748
Androgen receptor	IC50	=	1.0	nM	9.0	Binding affinity to human Androgen receptor	35786895

PubMed	DOI	Target Context	# Activities
28363748	10.1016/j.bmcl.2017.03.038	Rattus norvegicus	3
28363748	10.1016/j.bmcl.2017.03.038	Androgen receptor	2
28363748	10.1016/j.bmcl.2017.03.038	Liver	2
35786895	10.1021/acs.jmedchem.2c00716	Androgen receptor	2

Data from ChEMBL 36 via Core Engine