Compound Detail

CHEMBL3357176

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C=CC(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3357176
Phase	Preclinical
Structure Type	MOL
InChI Key	FCEUWCCPWISOHZ-AATRIKPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.5

MW (Da)

4.03

ALogP

HBA

HBD

84.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MV4-11 CHEMBL613835	IC50	5.35	5.35	4450.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.08	5.08	8310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MV4-11	IC50	=	4450.0	nM	5.35	Antiproliferative activity against human MV4-11 cells after 72 hrs by luminescen...	25456387
Receptor-type tyrosine-protein kinase FLT3	IC50	=	8310.0	nM	5.08	Inhibition of recombinant FLT3 ITD mutant (unknown origin) by RBC kinase assay	25456387

PubMed	DOI	Target Context	# Activities
25456387	10.1016/j.bmc.2014.10.006	Receptor-type tyrosine-protein kinase FLT3	3
25456387	10.1016/j.bmc.2014.10.006	NON-PROTEIN TARGET	3
25456387	10.1016/j.bmc.2014.10.006	MV4-11	2
25456387	10.1016/j.bmc.2014.10.006	ADMET	1
25456387	10.1016/j.bmc.2014.10.006	K562	1
25456387	10.1016/j.bmc.2014.10.006	MAP kinase-interacting serine/threonine-protein kinase 1	1
25456387	10.1016/j.bmc.2014.10.006	MAP kinase-interacting serine/threonine-protein kinase 2	1

Data from ChEMBL 36 via Core Engine