Compound Detail

CHEMBL4541575

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C[C@]12CC[C@H](OCc3ccncc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4541575
Phase	Preclinical
Structure Type	MOL
InChI Key	BQCWJFBXMLBWKK-CIISATOMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.7

MW (Da)

7.43

ALogP

HBA

HBD

39.9

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.61

EC50 1 meas. best 5.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	EC50	5.78	5.78	1650.0	1
LNCaP CHEMBL612518	IC50	5.61	5.61	2450.0	1
CWR22R CHEMBL612657	IC50	5.49	5.49	3240.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	EC50	=	1650.0	nM	5.78	Inhibition of DHT-induced androgen receptor transactivation in human LNCaP cells...	27437082
LNCaP	IC50	=	2450.0	nM	5.61	Antiproliferative activity against human LNCAP cells after 7 days by MTT assay	27437082
CWR22R	IC50	=	3240.0	nM	5.49	Antiproliferative activity against human CWR22Rv1 cells after 7 days by MTT assa...	27437082

PubMed	DOI	Target Context	# Activities
27437082	10.1021/acsmedchemlett.6b00137	Androgen receptor	5
27437082	10.1021/acsmedchemlett.6b00137	Steroid 17-alpha-hydroxylase/17,20 lyase	1
27437082	10.1021/acsmedchemlett.6b00137	LNCaP	1
27437082	10.1021/acsmedchemlett.6b00137	CWR22R	1

Data from ChEMBL 36 via Core Engine