Compound Detail

CHEMBL4278133

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O=C(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2ccc(C(=O)C(Cl)Cl)cc2)cc1[N+](=O)[O-].[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4278133
Phase	Preclinical
Structure Type	MOL
InChI Key	KAPFMOUWANJLQT-UHFFFAOYSA-M
Parent Compound	CHEMBL4303035
Active Moiety	CHEMBL4303035

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

657.5

MW (Da)

7.93

ALogP

HBA

HBD

86.5

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.07

EC50 1 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.44	6.44	360.0	1
NCI-H1650 CHEMBL1075518	IC50	6.07	6.07	850.0	1
MCF7 CHEMBL387	IC50	6.01	6.01	970.0	1
A-375 CHEMBL613859	IC50	5.9	5.9	1270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	360.0	nM	6.44	Inhibition of porcine heart PDK1 assessed as ATP consumption after 3 mins	29890389
NCI-H1650	IC50	=	850.0	nM	6.07	Cytotoxicity against human NCI-H1650 cells assessed as decrease in cell viabilit...	29890389
MCF7	IC50	=	970.0	nM	6.01	Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft...	29890389
A-375	IC50	=	1270.0	nM	5.9	Cytotoxicity against human A375 cells assessed as decrease in cell viability aft...	29890389

PubMed	DOI	Target Context	# Activities
29890389	10.1016/j.ejmech.2018.06.012	Unchecked	3
29890389	10.1016/j.ejmech.2018.06.012	MCF7	2
29890389	10.1016/j.ejmech.2018.06.012	A-375	2
29890389	10.1016/j.ejmech.2018.06.012	NCI-H1650	2
29890389	10.1016/j.ejmech.2018.06.012	BEAS-2B	2
29890389	10.1016/j.ejmech.2018.06.012	3-phosphoinositide-dependent protein kinase 1	1
29890389	10.1016/j.ejmech.2018.06.012	Mitogen-activated protein kinase 3	1

Data from ChEMBL 36 via Core Engine