Compound Detail

CHEMBL229860

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Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL229860
Phase	Preclinical
Structure Type	MOL
InChI Key	CISLHASSAIGRLX-DUFXMDAXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.8

MW (Da)

2.28

ALogP

HBA

HBD

67.6

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.28

Ki 2 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	Ki	8.82	8.81	1.5	2
Androgen receptor CHEMBL1871	EC50	8.28	8.28	5.2	1
Androgen receptor CHEMBL3072	EC50	8.27	8.27	5.4	1

Parameter	Value	Units	Species
AUC	884.59	ng.hr.mL-1	Rattus norvegicus
Cmax	1625.0	nM	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	Ki	=	1.5	nM	8.82	Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells	17552509
Androgen receptor	Ki	=	1.6	nM	8.8	Displacement of [3H[DHT from androgen receptor endogenously expressed in human M...	19351168
Androgen receptor	EC50	=	5.2	nM	8.28	Agonist activity at androgen receptor expressed in C2C12 mouse cells by lucifera...	17552509
Androgen receptor	EC50	=	5.4	nM	8.27	Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C...	19351168

PubMed	DOI	Target Context	# Activities
17552509	10.1021/jm070312d	Rattus norvegicus	4
17552509	10.1021/jm070312d	Androgen receptor	3
19351168	10.1021/jm801583j	Androgen receptor	2
17552509	10.1021/jm070312d	No relevant target	1

Data from ChEMBL 36 via Core Engine