Compound Detail

CHEMBL4216591

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O=C1CCN(Cc2cc(CN3CCCC3)c(O)c3ncccc23)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4216591
Phase	Preclinical
Structure Type	MOL
InChI Key	BHZNMYFMQPKURN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.5

MW (Da)

4.13

ALogP

HBA

HBD

56.7

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
M14 CHEMBL614317	IC50	4.94	4.94	11500.0	1
A-375 CHEMBL613859	IC50	4.85	4.85	14100.0	1
Unchecked CHEMBL612545	IC50	4.84	4.84	14300.0	1
RPMI-7951 CHEMBL612447	IC50	4.68	4.68	21000.0	1
WM164 CHEMBL4630701	IC50	4.47	4.47	33900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
M14	IC50	=	11500.0	nM	4.94	Growth inhibition of human M14 cells after 72 hrs by MTS assay	29501942
A-375	IC50	=	14100.0	nM	4.85	Growth inhibition of human A375 cells after 72 hrs by MTS assay	29501942
Unchecked	IC50	=	14300.0	nM	4.84	Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay	29501942
RPMI-7951	IC50	=	21000.0	nM	4.68	Growth inhibition of human RPMI7951 cells after 72 hrs by MTS assay	29501942
WM164	IC50	=	33900.0	nM	4.47	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	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