Compound Detail

CHEMBL4215109

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Oc1c(CN2CCCC2)cc(Cn2ncc3cc(F)ccc32)c2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4215109
Phase	Preclinical
Structure Type	MOL
InChI Key	LAHICNLAJHMFQU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

4.07

ALogP

HBA

HBD

54.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	5.44	5.44	3600.0	1
M14 CHEMBL614317	IC50	5.27	5.27	5400.0	1
Unchecked CHEMBL612545	IC50	5.16	5.16	7000.0	1
WM164 CHEMBL4630701	IC50	5.07	5.07	8600.0	1
RPMI-7951 CHEMBL612447	IC50	4.96	4.96	11100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	3600.0	nM	5.44	Growth inhibition of human A375 cells after 72 hrs by MTS assay	29501942
M14	IC50	=	5400.0	nM	5.27	Growth inhibition of human M14 cells after 72 hrs by MTS assay	29501942
Unchecked	IC50	=	7000.0	nM	5.16	Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay	29501942
WM164	IC50	=	8600.0	nM	5.07	Growth inhibition of human WM164 cells after 72 hrs by MTS assay	29501942
RPMI-7951	IC50	=	11100.0	nM	4.96	Growth inhibition of human RPMI7951 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