Compound Detail

CHEMBL4129744

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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)O2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4129744
Phase	Preclinical
Structure Type	MOL
InChI Key	KIVMCNFIXZSARM-HOUQQVABSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.6

MW (Da)

4.90

ALogP

HBA

HBD

71.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	5.54	5.54	2850.0	1
Unchecked CHEMBL612545	IC50	5.5	5.46	3200.0	2
DU-145 CHEMBL613508	IC50	5.5	5.5	3160.0	1
PC-3 CHEMBL390	IC50	5.2	5.2	6310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	2850.0	nM	5.54	Antiproliferative activity against docetaxel-sensitive human LNCAP cells after 3...	29784275
Unchecked	IC50	=	3200.0	nM	5.5	Antiproliferative activity against human DU145/DTX cells after 3 days by WST-1 a...	29784275
DU-145	IC50	=	3160.0	nM	5.5	Antiproliferative activity against docetaxel-sensitive human DU145 cells after 3...	29784275
Unchecked	IC50	=	3770.0	nM	5.42	Antiproliferative activity against human PC3/DTX cells after 3 days by WST-1 ass...	29784275
PC-3	IC50	=	6310.0	nM	5.2	Antiproliferative activity against docetaxel-sensitive human PC3 cells after 3 d...	29784275

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

Data from ChEMBL 36 via Core Engine