Compound Detail

CHEMBL4864586

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COc1ccc(COC[C@H]2C/C(C)=C/COCC/C=C/C(=O)C/C(C)=C\C=C\C(=O)N2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4864586
Phase	Preclinical
Structure Type	MOL
InChI Key	DNXVJGNHGCCIES-RNTCJNAQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.6

MW (Da)

4.47

ALogP

HBA

HBD

73.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.36	5.235	4400.0	2
DU-145 CHEMBL613508	IC50	5.31	5.22	4870.0	2
LNCaP CHEMBL612518	IC50	5.2	5.2	6260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	4400.0	nM	5.36	Antiproliferative activity against Docetaxel-resistant human PC-3 cells assessed...	33753258
DU-145	IC50	=	4870.0	nM	5.31	Antiproliferative activity against androgen-insensitive human DU-145 cells asses...	33753258
LNCaP	IC50	=	6260.0	nM	5.2	Antiproliferative activity against androgen-insensitive human LNCaP cells assess...	33753258
DU-145	IC50	=	7360.0	nM	5.13	Antiproliferative activity against Docetaxel-resistant human DU-145 cells assess...	33753258
PC-3	IC50	=	7700.0	nM	5.11	Antiproliferative activity against androgen-insensitive human PC-3 cells assesse...	33753258

PubMed	DOI	Target Context	# Activities
33753258	10.1016/j.bmcl.2021.127970	PC-3	2
33753258	10.1016/j.bmcl.2021.127970	Unchecked	2
33753258	10.1016/j.bmcl.2021.127970	DU-145	2
33753258	10.1016/j.bmcl.2021.127970	LNCaP	1

Data from ChEMBL 36 via Core Engine