Compound Detail

CHEMBL4217188

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CCOC(=O)c1cc2cc(F)ccc2n1Cc1cc(CN2CCCC2)c(O)c2ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4217188
Phase	Preclinical
Structure Type	MOL
InChI Key	GQHITOCHUZMACG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.5

MW (Da)

4.86

ALogP

HBA

HBD

67.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.0	6.0	1000.0	1
M14 CHEMBL614317	IC50	5.89	5.89	1300.0	1
A-375 CHEMBL613859	IC50	5.7	5.7	2000.0	1
RPMI-7951 CHEMBL612447	IC50	5.44	5.44	3600.0	1
WM164 CHEMBL4630701	IC50	5.07	5.07	8500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1000.0	nM	6.0	Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay	29501942
M14	IC50	=	1300.0	nM	5.89	Growth inhibition of human M14 cells after 72 hrs by MTS assay	29501942
A-375	IC50	=	2000.0	nM	5.7	Growth inhibition of human A375 cells after 72 hrs by MTS assay	29501942
RPMI-7951	IC50	=	3600.0	nM	5.44	Growth inhibition of human RPMI7951 cells after 72 hrs by MTS assay	29501942
WM164	IC50	=	8500.0	nM	5.07	Growth inhibition of human WM164 cells after 72 hrs by MTS assay	29501942

PubMed	DOI	Target Context	# Activities
29501942	10.1016/j.ejmech.2018.02.045	Unchecked	2
29501942	10.1016/j.ejmech.2018.02.045	WM164	1
29501942	10.1016/j.ejmech.2018.02.045	A-375	1
29501942	10.1016/j.ejmech.2018.02.045	RPMI-7951	1
29501942	10.1016/j.ejmech.2018.02.045	M14	1

Data from ChEMBL 36 via Core Engine