Compound Detail

CHEMBL3785900

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C=CCNP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)OC(C)(C)C)Oc1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3785900
Phase	Preclinical
Structure Type	MOL
InChI Key	UXGGKTHCVSBTLD-MYQIQNJESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

575.9

MW (Da)

3.92

ALogP

HBA

HBD

147.2

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.89	4.89	12850.0	1
KB CHEMBL398	IC50	4.78	4.78	16500.0	1
HepG2 CHEMBL395	IC50	4.77	4.77	17020.0	1
HeLa CHEMBL399	IC50	4.72	4.72	19100.0	1
ADMET CHEMBL612558	IC50	4.57	4.57	27190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	12850.0	nM	4.89	Cytotoxicity against human MCF7cells after 72 hrs by SRB assay	27073055
KB	IC50	=	16500.0	nM	4.78	Cytotoxicity against human KB cells after 72 hrs by SRB assay	27073055
HepG2	IC50	=	17020.0	nM	4.77	Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay	27073055
HeLa	IC50	=	19100.0	nM	4.72	Cytotoxicity against human HeLa cells after 72 hrs by SRB assay	27073055
ADMET	IC50	=	27190.0	nM	4.57	Cytotoxicity against HDF cells after 72 hrs by SRB assay	27073055

PubMed	DOI	Target Context	# Activities
27073055	10.1016/j.bmc.2016.04.003	HepG2	1
27073055	10.1016/j.bmc.2016.04.003	MCF7	1
27073055	10.1016/j.bmc.2016.04.003	KB	1
27073055	10.1016/j.bmc.2016.04.003	HeLa	1
27073055	10.1016/j.bmc.2016.04.003	ADMET	1

Data from ChEMBL 36 via Core Engine