Compound Detail

CHEMBL4208723

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O=C(Cc1ccc(C(F)(F)F)cc1)NCc1cc(CN2CCCC2)c(O)c2ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4208723
Phase	Preclinical
Structure Type	MOL
InChI Key	MERWYQIVBMVMOU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

4.41

ALogP

HBA

HBD

65.5

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	5.82	5.82	1500.0	1
WM164 CHEMBL4630701	IC50	5.8	5.8	1600.0	1
Unchecked CHEMBL612545	IC50	4.91	4.91	12200.0	1
RPMI-7951 CHEMBL612447	IC50	4.89	4.89	12900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	1500.0	nM	5.82	Growth inhibition of human A375 cells after 72 hrs by MTS assay	29501942
WM164	IC50	=	1600.0	nM	5.8	Growth inhibition of human WM164 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
RPMI-7951	IC50	=	12900.0	nM	4.89	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