Compound Detail

CHEMBL229808

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Cc1c(N2C[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL229808
Phase	Preclinical
Structure Type	MOL
InChI Key	INWVYYLEFLPGMU-VXGBXAGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.7

MW (Da)

1.90

ALogP

HBA

HBD

67.6

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.19

Ki 2 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	Ki	8.7	8.46	2.0	2
Androgen receptor CHEMBL3072	EC50	8.19	8.19	6.4	1
Androgen receptor CHEMBL1871	EC50	7.82	7.82	15.0	1

Parameter	Value	Units	Species
AUC	1860.72	ng.hr.mL-1	Rattus norvegicus
Cmax	3972.0	nM	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	Ki	=	2.0	nM	8.7	Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells	17552509
Androgen receptor	Ki	=	6.0	nM	8.22	Displacement of [3H[DHT from androgen receptor endogenously expressed in human M...	19351168
Androgen receptor	EC50	=	6.4	nM	8.19	Agonist activity at rat androgen receptor expressed in mouse skeletal muscle C2C...	19351168
Androgen receptor	EC50	=	15.0	nM	7.82	Agonist activity at androgen receptor expressed in C2C12 mouse cells by lucifera...	17552509

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
19351168	10.1021/jm801583j	No relevant target	1

Data from ChEMBL 36 via Core Engine