Compound Detail

CHEMBL4075419

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CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4075419
Phase	Preclinical
Structure Type	MOL
InChI Key	PWBGJWXZCVEGPE-GBIZBUSJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

560.6

MW (Da)

1.51

ALogP

HBA

HBD

155.4

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.12

EC50 4 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.75	6.75	177.0	1
LNCaP CHEMBL612518	EC50	6.38	6.38	412.3	1
PC-3 CHEMBL390	EC50	6.37	6.37	424.8	1
Bromodomain-containing protein 3 CHEMBL1795186	IC50	6.12	5.875	754.7	2
ACHN CHEMBL614519	IC50	5.9	5.9	1250.0	1
DU-145 CHEMBL613508	EC50	5.83	5.83	1468.1	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	5.71	5.48	1934.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	177.0	nM	6.75	Antiproliferative activity against human Androgen-resistant 22Rv1 cells assessed...	36577036
LNCaP	EC50	=	412.3	nM	6.38	Antiproliferative activity against androgen-sensitive human LNCaP cells assessed...	36577036
PC-3	EC50	=	424.8	nM	6.37	Antiproliferative activity against androgen-insensitive human PC-3 cells assesse...	36577036
Bromodomain-containing protein 3	IC50	=	754.7	nM	6.12	Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay	36577036
ACHN	IC50	=	1250.0	nM	5.9	Sensitization of TRAIL-induced apoptosis in human ACHN cells assessed as reducti...	28257574
DU-145	EC50	=	1468.1	nM	5.83	Antiproliferative activity against AR-positive human DU-145 cells assessed as re...	36577036
Bromodomain-containing protein 4	IC50	=	1934.0	nM	5.71	Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay	36577036
Bromodomain-containing protein 3	IC50	=	2356.0	nM	5.63	Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay	36577036
Bromodomain-containing protein 4	IC50	=	5626.0	nM	5.25	Inhibition of BRD4-BD2 (unknown origin) by fluorescence polarization assay	36577036

PubMed	DOI	Target Context	# Activities
36577036	10.1021/acs.jmedchem.2c01770	Bromodomain-containing protein 3	2
36577036	10.1021/acs.jmedchem.2c01770	Bromodomain-containing protein 4	2
28257574	10.1021/acs.jmedchem.7b00069	ACHN	1
36577036	10.1021/acs.jmedchem.2c01770	LNCaP	1
36577036	10.1021/acs.jmedchem.2c01770	Unchecked	1
36577036	10.1021/acs.jmedchem.2c01770	DU-145	1
36577036	10.1021/acs.jmedchem.2c01770	PC-3	1
36577036	10.1021/acs.jmedchem.2c01770	HFF	1

Data from ChEMBL 36 via Core Engine