Compound Detail

CHEMBL3786991

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786991
Phase	Preclinical
Structure Type	MOL
InChI Key	SMKGFPJFCHVIDR-AXWAUASUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.8

MW (Da)

2.18

ALogP

HBA

HBD

131.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.57	4.57	27210.0	1
HepG2 CHEMBL395	IC50	4.38	4.38	41860.0	1
HeLa CHEMBL399	IC50	4.34	4.32	45860.0	2
KB CHEMBL398	IC50	4.3	4.3	50410.0	1
ADMET CHEMBL612558	IC50	4.21	4.21	61020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	27210.0	nM	4.57	Cytotoxicity against human MCF7cells after 72 hrs by SRB assay	27073055
HepG2	IC50	=	41860.0	nM	4.38	Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay	27073055
HeLa	IC50	=	45860.0	nM	4.34	Cytotoxicity against human HeLa cells after 72 hrs in presence of human recombin...	27073055
KB	IC50	=	50410.0	nM	4.3	Cytotoxicity against human KB cells after 72 hrs by SRB assay	27073055
HeLa	IC50	=	50230.0	nM	4.3	Cytotoxicity against human HeLa cells after 72 hrs by SRB assay	27073055
ADMET	IC50	=	61020.0	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	MCF7	1
27073055	10.1016/j.bmc.2016.04.003	HepG2	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