Compound Detail

CHEMBL4779501

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C#CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4779501
Phase	Preclinical
Structure Type	MOL
InChI Key	LGFAIWUEBNWVDP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

373.3

MW (Da)

3.86

ALogP

HBA

HBD

23.6

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H18Cl2N2O
MW	373.28
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-0.97

Activity Summary

IC50 10 meas. best 7.42

EC50 2 meas. best 5.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	7.42	7.42	38.0	1
MDA-MB-468 CHEMBL614335	IC50	7.19	7.19	65.0	1
MEF CHEMBL614342	IC50	7.09	7.09	82.0	1
HeLa CHEMBL399	IC50	6.52	6.52	303.0	1
HT-1080 CHEMBL614580	IC50	6.42	6.42	376.0	1
WI-38 CHEMBL614391	IC50	6.3	6.3	500.0	1
U2OS CHEMBL615023	IC50	6.2	6.2	638.0	1
NCI-H522 CHEMBL614387	IC50	5.95	5.745	1129.0	2
Phospholipid hydroperoxide glutathione peroxidase GPX4 CHEMBL4295754	EC50	5.92	5.68	1200.0	2
HCT-116 CHEMBL394	IC50	5.42	5.42	3801.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	38.0	nM	7.42	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	35984756
MDA-MB-468	IC50	=	65.0	nM	7.19	Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil...	35984756
MEF	IC50	=	82.0	nM	7.09	Cytotoxicity against mouse MEF cells assessed as reduction in cell viability inc...	35984756
HeLa	IC50	=	303.0	nM	6.52	Cytotoxicity against human HeLa cells assessed as reduction in cell viability in...	35984756
HT-1080	IC50	=	376.0	nM	6.42	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	35984756
WI-38	IC50	=	500.0	nM	6.3	Cytotoxicity against human WI-38 cells assessed as reduction in cell viability i...	35984756
U2OS	IC50	=	638.0	nM	6.2	Cytotoxicity against human U2OS cells assessed as reduction in cell viability in...	35984756
NCI-H522	IC50	=	1129.0	nM	5.95	Cytotoxicity against human NCI-H522 cells assessed as reduction in cell viabilit...	35984756
Phospholipid hydroperoxide glutathione peroxidase GPX4	EC50	=	1200.0	nM	5.92	Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell...	32920142
NCI-H522	IC50	=	2879.0	nM	5.54	Cytotoxicity against human NCI-H522 cells assessed as reduction in cell viabilit...	35984756
Phospholipid hydroperoxide glutathione peroxidase GPX4	EC50	=	3600.0	nM	5.44	Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell...	32920142
HCT-116	IC50	=	3801.0	nM	5.42	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	35984756

Literature References

PubMed	DOI	Target Context	# Activities
32920142	10.1016/j.bmcl.2020.127538	Phospholipid hydroperoxide glutathione peroxidase GPX4	3
35984756	10.1021/acs.jmedchem.2c00909	NCI-H522	2
35984756	10.1021/acs.jmedchem.2c00909	HCT-116	1
35984756	10.1021/acs.jmedchem.2c00909	Unchecked	1
35984756	10.1021/acs.jmedchem.2c00909	HT-1080	1
35984756	10.1021/acs.jmedchem.2c00909	MDA-MB-468	1
35984756	10.1021/acs.jmedchem.2c00909	MDA-MB-231	1
35984756	10.1021/acs.jmedchem.2c00909	HeLa	1
35984756	10.1021/acs.jmedchem.2c00909	U2OS	1
35984756	10.1021/acs.jmedchem.2c00909	WI-38	1
35984756	10.1021/acs.jmedchem.2c00909	MEF	1

Data from ChEMBL 36 via Core Engine