Compound Detail

CHEMBL4217711

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COc1ccc2c(C#N)cn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4217711
Phase	Preclinical
Structure Type	MOL
InChI Key	XIKPTSCZWHWXOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

4.42

ALogP

HBA

HBD

74.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
M14 CHEMBL614317	IC50	5.8	5.8	1600.0	1
A-375 CHEMBL613859	IC50	5.77	5.77	1700.0	1
Unchecked CHEMBL612545	IC50	5.72	5.72	1900.0	1
RPMI-7951 CHEMBL612447	IC50	5.43	5.43	3700.0	1
WM164 CHEMBL4630701	IC50	4.78	4.78	16700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
M14	IC50	=	1600.0	nM	5.8	Growth inhibition of human M14 cells after 72 hrs by MTS assay	29501942
A-375	IC50	=	1700.0	nM	5.77	Growth inhibition of human A375 cells after 72 hrs by MTS assay	29501942
Unchecked	IC50	=	1900.0	nM	5.72	Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay	29501942
RPMI-7951	IC50	=	3700.0	nM	5.43	Growth inhibition of human RPMI7951 cells after 72 hrs by MTS assay	29501942
WM164	IC50	=	16700.0	nM	4.78	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	A-375	1
29501942	10.1016/j.ejmech.2018.02.045	WM164	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