Compound Detail

CHEMBL4207127

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O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cc(CN2CCCC2)c(O)c2ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4207127
Phase	Preclinical
Structure Type	MOL
InChI Key	XNMFZUXLGXWOJH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.4

MW (Da)

3.63

ALogP

HBA

HBD

108.6

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	5.22	5.22	6000.0	1
M14 CHEMBL614317	IC50	5.17	5.17	6700.0	1
Unchecked CHEMBL612545	IC50	4.91	4.91	12200.0	1
WM164 CHEMBL4630701	IC50	4.6	4.6	24900.0	1
RPMI-7951 CHEMBL612447	IC50	4.6	4.6	25300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	6000.0	nM	5.22	Growth inhibition of human A375 cells after 72 hrs by MTS assay	29501942
M14	IC50	=	6700.0	nM	5.17	Growth inhibition of human M14 cells after 72 hrs by MTS assay	29501942
Unchecked	IC50	=	12200.0	nM	4.91	Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay	29501942
WM164	IC50	=	24900.0	nM	4.6	Growth inhibition of human WM164 cells after 72 hrs by MTS assay	29501942
RPMI-7951	IC50	=	25300.0	nM	4.6	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