Compound Detail

CHEMBL3786198

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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)(NCCCN=[N+]=[N-])Oc1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786198
Phase	Preclinical
Structure Type	MOL
InChI Key	GQUYAETTXAWWMP-SRSWTPTCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

618.9

MW (Da)

4.43

ALogP

HBA

HBD

195.9

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.62	4.45	24070.0	2
HepG2 CHEMBL395	IC50	4.33	4.33	46850.0	1
KB CHEMBL398	IC50	4.26	4.26	54930.0	1
ADMET CHEMBL612558	IC50	4.24	4.24	57220.0	1
MCF7 CHEMBL387	IC50	4.23	4.23	58490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	24070.0	nM	4.62	Cytotoxicity against human HeLa cells after 72 hrs in presence of human recombin...	27073055
HepG2	IC50	=	46850.0	nM	4.33	Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay	27073055
HeLa	IC50	=	52510.0	nM	4.28	Cytotoxicity against human HeLa cells after 72 hrs by SRB assay	27073055
KB	IC50	=	54930.0	nM	4.26	Cytotoxicity against human KB cells after 72 hrs by SRB assay	27073055
ADMET	IC50	=	57220.0	nM	4.24	Cytotoxicity against HDF cells after 72 hrs by SRB assay	27073055
MCF7	IC50	=	58490.0	nM	4.23	Cytotoxicity against human MCF7cells 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