Compound Detail

CHEMBL3786566

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CC(C)(C)OC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(NCCCCN=[N+]=[N-])Oc1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786566
Phase	Preclinical
Structure Type	MOL
InChI Key	HNSJEPIQYOBLNQ-UFUXQZKPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

633.0

MW (Da)

4.82

ALogP

HBA

HBD

195.9

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.75	4.595	17690.0	2
MCF7 CHEMBL387	IC50	4.45	4.45	35390.0	1
KB CHEMBL398	IC50	4.45	4.45	35550.0	1
ADMET CHEMBL612558	IC50	4.32	4.32	48280.0	1
HepG2 CHEMBL395	IC50	4.23	4.23	58930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	17690.0	nM	4.75	Cytotoxicity against human HeLa cells after 72 hrs in presence of human recombin...	27073055
MCF7	IC50	=	35390.0	nM	4.45	Cytotoxicity against human MCF7cells after 72 hrs by SRB assay	27073055
KB	IC50	=	35550.0	nM	4.45	Cytotoxicity against human KB cells after 72 hrs by SRB assay	27073055
HeLa	IC50	=	36020.0	nM	4.44	Cytotoxicity against human HeLa cells after 72 hrs by SRB assay	27073055
ADMET	IC50	=	48280.0	nM	4.32	Cytotoxicity against HDF cells after 72 hrs by SRB assay	27073055
HepG2	IC50	=	58930.0	nM	4.23	Cytotoxicity against human HepG2 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