Compound Detail

CHEMBL4874885

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4874885
Phase	Preclinical
Structure Type	MOL
InChI Key	MGJITKKJXXLLGL-DFMIVSQNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

645.7

MW (Da)

4.61

ALogP

HBA

HBD

137.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3M CHEMBL4296484	IC50	8.29	8.29	5.1	1
A549 CHEMBL392	IC50	5.99	5.99	1032.0	1
HMEC CHEMBL614734	IC50	5.58	5.58	2601.0	1
HepG2 CHEMBL395	IC50	4.29	4.29	51042.0	1
MCF7 CHEMBL387	IC50	4.03	4.03	93078.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3M	IC50	=	5.11	nM	8.29	Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m...	34098082
A549	IC50	=	1032.0	nM	5.99	Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me...	34098082
HMEC	IC50	=	2601.0	nM	5.58	Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me...	34098082
HepG2	IC50	=	51042.0	nM	4.29	Cytotoxicity in human HepG2 cells assessed as inhibition of cell proliferation m...	34098082
MCF7	IC50	=	93078.0	nM	4.03	Cytotoxicity in human MCF7 cells assessed as inhibition of cell proliferation me...	34098082

PubMed	DOI	Target Context	# Activities
34098082	10.1016/j.bmcl.2021.128174	PC-3M	1
34098082	10.1016/j.bmcl.2021.128174	HMEC	1
34098082	10.1016/j.bmcl.2021.128174	A549	1
34098082	10.1016/j.bmcl.2021.128174	MCF7	1
34098082	10.1016/j.bmcl.2021.128174	HepG2	1

Data from ChEMBL 36 via Core Engine