Compound Detail

CHEMBL4128735

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4128735
Phase	Preclinical
Structure Type	MOL
InChI Key	MRUJZAMNHYIFBS-GGQBBCDTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

2.87

ALogP

HBA

HBD

69.7

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	5.49	5.49	3220.0	1
Unchecked CHEMBL612545	IC50	5.36	5.225	4410.0	2
PC-3 CHEMBL390	IC50	5.28	5.28	5270.0	1
DU-145 CHEMBL613508	IC50	5.27	5.27	5410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	3220.0	nM	5.49	Antiproliferative activity against docetaxel-sensitive human LNCAP cells after 3...	29784275
Unchecked	IC50	=	4410.0	nM	5.36	Antiproliferative activity against human PC3/DTX cells after 3 days by WST-1 ass...	29784275
PC-3	IC50	=	5270.0	nM	5.28	Antiproliferative activity against docetaxel-sensitive human PC3 cells after 3 d...	29784275
DU-145	IC50	=	5410.0	nM	5.27	Antiproliferative activity against docetaxel-sensitive human DU145 cells after 3...	29784275
Unchecked	IC50	=	8030.0	nM	5.09	Antiproliferative activity against human DU145/DTX cells after 3 days by WST-1 a...	29784275

PubMed	DOI	Target Context	# Activities
29784275	10.1016/j.bmc.2018.05.026	Unchecked	4
29784275	10.1016/j.bmc.2018.05.026	DU-145	1
29784275	10.1016/j.bmc.2018.05.026	LNCaP	1
29784275	10.1016/j.bmc.2018.05.026	PC-3	1

Data from ChEMBL 36 via Core Engine