Compound Detail

CHEMBL3786029

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CCCNP(=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	CHEMBL3786029
Phase	Preclinical
Structure Type	MOL
InChI Key	TVMRIBQNNGKRLP-MYQIQNJESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

577.9

MW (Da)

4.14

ALogP

HBA

HBD

147.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.68	4.68	20760.0	1
HepG2 CHEMBL395	IC50	4.59	4.59	25960.0	1
KB CHEMBL398	IC50	4.57	4.57	27170.0	1
HeLa CHEMBL399	IC50	4.34	4.325	45220.0	2
ADMET CHEMBL612558	IC50	4.21	4.21	61080.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	20760.0	nM	4.68	Cytotoxicity against human MCF7cells after 72 hrs by SRB assay	27073055
HepG2	IC50	=	25960.0	nM	4.59	Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay	27073055
KB	IC50	=	27170.0	nM	4.57	Cytotoxicity against human KB cells after 72 hrs by SRB assay	27073055
HeLa	IC50	=	45220.0	nM	4.34	Cytotoxicity against human HeLa cells after 72 hrs in presence of human recombin...	27073055
HeLa	IC50	=	49310.0	nM	4.31	Cytotoxicity against human HeLa cells after 72 hrs by SRB assay	27073055
ADMET	IC50	=	61080.0	nM	4.21	Cytotoxicity against HDF cells after 72 hrs by SRB assay	27073055

PubMed	DOI	Target Context	# Activities
27073055	10.1016/j.bmc.2016.04.003	HeLa	2
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	ADMET	1

Data from ChEMBL 36 via Core Engine