Compound Detail

CHEMBL4218858

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O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cc(CN2CCCC2)c(O)c2ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4218858
Phase	Preclinical
Structure Type	MOL
InChI Key	QYQJODALRDOHRI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.4

MW (Da)

4.74

ALogP

HBA

HBD

65.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
M14 CHEMBL614317	IC50	5.62	5.62	2400.0	1
A-375 CHEMBL613859	IC50	5.54	5.54	2900.0	1
Unchecked CHEMBL612545	IC50	5.48	5.48	3300.0	1
RPMI-7951 CHEMBL612447	IC50	5.17	5.17	6800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
M14	IC50	=	2400.0	nM	5.62	Growth inhibition of human M14 cells after 72 hrs by MTS assay	29501942
A-375	IC50	=	2900.0	nM	5.54	Growth inhibition of human A375 cells after 72 hrs by MTS assay	29501942
Unchecked	IC50	=	3300.0	nM	5.48	Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay	29501942
RPMI-7951	IC50	=	6800.0	nM	5.17	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