Compound Detail

CHEMBL4227884

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CCc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4227884
Phase	Preclinical
Structure Type	MOL
InChI Key	UBDSFOKBGXKWMV-WIVKAUHRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

657.6

MW (Da)

2.94

ALogP

HBA

HBD

178.4

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	1
SW-620 CHEMBL612262	IC50	4.92	4.92	12000.0	1
RL CHEMBL2366175	IC50	4.57	4.57	27000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	10000.0	nM	5.0	Cytotoxicity against human Hs445 cells after 72 hrs by MTS assay	29277307
SW-620	IC50	=	12000.0	nM	4.92	Cytotoxicity against human SW620 cells after 72 hrs by MTS assay	29277307
RL	IC50	=	27000.0	nM	4.57	Cytotoxicity against human RL cells after 72 hrs by MTS assay	29277307

PubMed	DOI	Target Context	# Activities
29277307	10.1016/j.bmc.2017.11.037	MCF7	1
29277307	10.1016/j.bmc.2017.11.037	MV4-11	1
29277307	10.1016/j.bmc.2017.11.037	MIA PaCa-2	1
29277307	10.1016/j.bmc.2017.11.037	SW-620	1
29277307	10.1016/j.bmc.2017.11.037	HEL 92.1.7	1
29277307	10.1016/j.bmc.2017.11.037	RL	1
29277307	10.1016/j.bmc.2017.11.037	Unchecked	1
29277307	10.1016/j.bmc.2017.11.037	Chikungunya virus	1
29277307	10.1016/j.bmc.2017.11.037	Vero	1

Data from ChEMBL 36 via Core Engine