Compound Detail

CHEMBL4129818

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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	CHEMBL4129818
Phase	Preclinical
Structure Type	MOL
InChI Key	MRUJZAMNHYIFBS-PQFDZAQDSA-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 6 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.4	5.16	4020.0	2
DU-145 CHEMBL613508	IC50	4.94	4.94	11580.0	1
LNCaP CHEMBL612518	IC50	4.87	4.87	13460.0	1
Unchecked CHEMBL612545	IC50	4.81	4.81	15330.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	4020.0	nM	5.4	Antiproliferative activity against human PC3 cells after 72 hrs by methylene blu...	29784275
DU-145	IC50	=	11580.0	nM	4.94	Antiproliferative activity against docetaxel-sensitive human DU145 cells after 3...	29784275
PC-3	IC50	=	11910.0	nM	4.92	Antiproliferative activity against docetaxel-sensitive human PC3 cells after 3 d...	29784275
LNCaP	IC50	=	13460.0	nM	4.87	Antiproliferative activity against docetaxel-sensitive human LNCAP cells after 3...	29784275
Unchecked	IC50	=	15330.0	nM	4.81	Antiproliferative activity against human DU145/DTX cells after 3 days by WST-1 a...	29784275
Unchecked	IC50	=	15420.0	nM	4.81	Antiproliferative activity against human PC3/DTX cells after 3 days by WST-1 ass...	29784275

PubMed	DOI	Target Context	# Activities
29784275	10.1016/j.bmc.2018.05.026	Unchecked	4
29784275	10.1016/j.bmc.2018.05.026	PC-3	2
29784275	10.1016/j.bmc.2018.05.026	LNCaP	1
29784275	10.1016/j.bmc.2018.05.026	DU-145	1

Data from ChEMBL 36 via Core Engine