Compound Detail

CHEMBL3785908

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CCCCNP(=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	CHEMBL3785908
Phase	Preclinical
Structure Type	MOL
InChI Key	HWRRSUYEEWPTLN-XONWJDQLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

592.0

MW (Da)

4.53

ALogP

HBA

HBD

147.2

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.19	4.19	64190.0	1
KB CHEMBL398	IC50	4.18	4.18	66390.0	1
HeLa CHEMBL399	IC50	4.15	4.135	71350.0	2
MCF7 CHEMBL387	IC50	4.1	4.1	80070.0	1
ADMET CHEMBL612558	IC50	4.06	4.06	86990.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	64190.0	nM	4.19	Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay	27073055
KB	IC50	=	66390.0	nM	4.18	Cytotoxicity against human KB cells after 72 hrs by SRB assay	27073055
HeLa	IC50	=	71350.0	nM	4.15	Cytotoxicity against human HeLa cells after 72 hrs in presence of human recombin...	27073055
HeLa	IC50	=	76020.0	nM	4.12	Cytotoxicity against human HeLa cells after 72 hrs by SRB assay	27073055
MCF7	IC50	=	80070.0	nM	4.1	Cytotoxicity against human MCF7cells after 72 hrs by SRB assay	27073055
ADMET	IC50	=	86990.0	nM	4.06	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