Compound Detail

CHEMBL4572208

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3OC(=O)CSc3nc5cc(F)ccc5s3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4572208
Phase	Preclinical
Structure Type	MOL
InChI Key	NZEWCOQCEOFDRU-BXZPHDJRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

881.9

MW (Da)

5.84

ALogP

HBA

HBD

179.8

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.96	5.96	1100.0	1
HeLa CHEMBL399	IC50	5.82	5.82	1500.0	1
HepG2 CHEMBL395	IC50	5.7	5.7	2000.0	1
MCF7 CHEMBL387	IC50	5.41	5.41	3900.0	1
MRC5 CHEMBL614181	IC50	4.91	4.91	12400.0	1
HMEC CHEMBL614734	IC50	4.87	4.87	13500.0	1
L02 CHEMBL4296457	IC50	4.73	4.73	18500.0	1
Unchecked CHEMBL612545	IC50	4.65	4.65	22500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1100.0	nM	5.96	Anticancer activity against human A549 cells assessed as inhibition of cell prol...	32084316
HeLa	IC50	=	1500.0	nM	5.82	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	32084316
HepG2	IC50	=	2000.0	nM	5.7	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	32084316
MCF7	IC50	=	3900.0	nM	5.41	Anticancer activity against human MCF7 cells assessed as inhibition of cell prol...	32084316
MRC5	IC50	=	12400.0	nM	4.91	Cytotoxicity against human MRC5 cells assessed as inhibition of cell proliferati...	32084316
HMEC	IC50	=	13500.0	nM	4.87	Cytotoxicity against human HMEC cells assessed as inhibition of cell proliferati...	32084316
L02	IC50	=	18500.0	nM	4.73	Cytotoxicity against human HL7702 cells assessed as inhibition of cell prolifera...	32084316
Unchecked	IC50	=	22500.0	nM	4.65	Cytotoxicity against human H8 cells assessed as inhibition of cell proliferation...	32084316

PubMed	DOI	Target Context	# Activities
32084316	10.1021/acs.jmedchem.9b01354	HepG2	1
32084316	10.1021/acs.jmedchem.9b01354	L02	1
32084316	10.1021/acs.jmedchem.9b01354	A549	1
32084316	10.1021/acs.jmedchem.9b01354	MRC5	1
32084316	10.1021/acs.jmedchem.9b01354	MCF7	1
32084316	10.1021/acs.jmedchem.9b01354	HMEC	1
32084316	10.1021/acs.jmedchem.9b01354	HeLa	1
32084316	10.1021/acs.jmedchem.9b01354	Unchecked	1

Data from ChEMBL 36 via Core Engine