Compound Detail

CHEMBL3108939

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CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C(C)(C)C)CO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3108939
Phase	Preclinical
Structure Type	MOL
InChI Key	MSBXZHDPQZMJMG-NJWWTUQPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

534.7

MW (Da)

4.27

ALogP

HBA

HBD

98.9

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.11	6.11	780.0	1
PC-3 CHEMBL390	IC50	5.57	5.57	2700.0	1
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	IC50	5.57	5.57	2700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	780.0	nM	6.11	Cytotoxicity against human JeKo1 cells after 72 hrs by CellTiter-Glo assay	24325474
PC-3	IC50	=	2700.0	nM	5.57	Cytotoxicity against human PC3 cells after 72 hrs by CellTiter-Glo assay	24325474
E3 ubiquitin-protein ligase Mdm2	IC50	=	2700.0	nM	5.57	Cytoxicity Assay of PC3 cell: PC3 cell lines were seeded in 100 μL cell culture ...	-
E3 ubiquitin-protein ligase Mdm2	IC50	=	2700.0	nM	5.57	Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell cult...	-

PubMed	DOI	Target Context	# Activities
24325474	10.1021/jm401370h	PC-3	1
24325474	10.1021/jm401370h	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine