Compound Detail

CHEMBL4212145

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O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1cc(CN2CCCC2)c(O)c2ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4212145
Phase	Preclinical
Structure Type	MOL
InChI Key	RCJNTPPSDQWRRM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

3.30

ALogP

HBA

HBD

108.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
WM164 CHEMBL4630701	IC50	5.43	5.43	3700.0	1
A-375 CHEMBL613859	IC50	5.33	5.33	4700.0	1
M14 CHEMBL614317	IC50	5.29	5.29	5100.0	1
Unchecked CHEMBL612545	IC50	4.97	4.97	10700.0	1
RPMI-7951 CHEMBL612447	IC50	4.58	4.58	26200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
WM164	IC50	=	3700.0	nM	5.43	Growth inhibition of human WM164 cells after 72 hrs by MTS assay	29501942
A-375	IC50	=	4700.0	nM	5.33	Growth inhibition of human A375 cells after 72 hrs by MTS assay	29501942
M14	IC50	=	5100.0	nM	5.29	Growth inhibition of human M14 cells after 72 hrs by MTS assay	29501942
Unchecked	IC50	=	10700.0	nM	4.97	Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay	29501942
RPMI-7951	IC50	=	26200.0	nM	4.58	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