Compound Detail

CHEMBL4459546

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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](OC(=O)CSc5nc6cc(F)ccc6s5)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4459546
Phase	Preclinical
Structure Type	MOL
InChI Key	CIINBUSPNSMONH-YVHXKXFGSA-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 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.6	5.6	2500.0	1
HepG2 CHEMBL395	IC50	5.57	5.57	2700.0	1
A549 CHEMBL392	IC50	5.46	5.46	3500.0	1
MCF7 CHEMBL387	IC50	5.25	5.25	5600.0	1
MRC5 CHEMBL614181	IC50	4.84	4.84	14300.0	1
HMEC CHEMBL614734	IC50	4.84	4.84	14300.0	1
L02 CHEMBL4296457	IC50	4.79	4.79	16400.0	1
Unchecked CHEMBL612545	IC50	4.76	4.76	17400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	2500.0	nM	5.6	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	32084316
HepG2	IC50	=	2700.0	nM	5.57	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	32084316
A549	IC50	=	3500.0	nM	5.46	Anticancer activity against human A549 cells assessed as inhibition of cell prol...	32084316
MCF7	IC50	=	5600.0	nM	5.25	Anticancer activity against human MCF7 cells assessed as inhibition of cell prol...	32084316
MRC5	IC50	=	14300.0	nM	4.84	Cytotoxicity against human MRC5 cells assessed as inhibition of cell proliferati...	32084316
HMEC	IC50	=	14300.0	nM	4.84	Cytotoxicity against human HMEC cells assessed as inhibition of cell proliferati...	32084316
L02	IC50	=	16400.0	nM	4.79	Cytotoxicity against human HL7702 cells assessed as inhibition of cell prolifera...	32084316
Unchecked	IC50	=	17400.0	nM	4.76	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