Compound Detail

CHEMBL401805

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O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](C(F)(F)F)N3CC(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL401805
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRLFPURXVGRESW-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.2

MW (Da)

4.24

ALogP

HBA

HBD

45.3

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.7

Ki 2 meas. best 8.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	EC50	8.7	8.17	2.0	2
Androgen receptor CHEMBL1871	Ki	8.23	7.99	5.9	2

Parameter	Value	Units	Species
T1/2	1.667	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	EC50	=	2.0	nM	8.7	Agonist activity at human androgen receptor in CV1 cells by transcriptional acti...	18400499
Androgen receptor	Ki	=	5.9	nM	8.23	Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells	18400499
Androgen receptor	Ki	=	18.0	nM	7.75	Binding affinity to Androgen receptor (unknown origin) assessed as inhibition co...	35063736
Androgen receptor	EC50	=	23.0	nM	7.64	Modulation of Androgen receptor (unknown origin)	35063736

PubMed	DOI	Target Context	# Activities
18400499	10.1016/j.bmcl.2008.03.062	Androgen receptor	4
35063736	10.1016/j.ejmech.2022.114119	Androgen receptor	2
18400499	10.1016/j.bmcl.2008.03.062	Liver microsomes	1
18400499	10.1016/j.bmcl.2008.03.062	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine