Compound Detail

CHEMBL4850372

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C/C1=C/C=C/C(=O)N[C@@H](C=O)C/C(C)=C/COCC/C=C/C(=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850372
Phase	Preclinical
Structure Type	MOL
InChI Key	DYQOZJXAORKLOB-HKWSNWGLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.4

MW (Da)

2.44

ALogP

HBA

HBD

72.5

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	5.07	5.03	8480.0	2
PC-3 CHEMBL390	IC50	5.01	5.0	9760.0	2
LNCaP CHEMBL612518	IC50	4.96	4.96	10870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	8480.0	nM	5.07	Antiproliferative activity against androgen-insensitive human DU-145 cells asses...	33753258
PC-3	IC50	=	9760.0	nM	5.01	Antiproliferative activity against androgen-insensitive human PC-3 cells assesse...	33753258
PC-3	IC50	=	10200.0	nM	4.99	Antiproliferative activity against Docetaxel-resistant human PC-3 cells assessed...	33753258
DU-145	IC50	=	10180.0	nM	4.99	Antiproliferative activity against Docetaxel-resistant human DU-145 cells assess...	33753258
LNCaP	IC50	=	10870.0	nM	4.96	Antiproliferative activity against androgen-insensitive human LNCaP cells assess...	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