Compound Detail

CHEMBL4796140

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O=C(OCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1O.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4796140
Phase	Preclinical
Structure Type	MOL
InChI Key	DPWRIVFIUYZYAZ-UHFFFAOYSA-N
Parent Compound	CHEMBL4803988
Active Moiety	CHEMBL4803988

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

539.7

MW (Da)

7.66

ALogP

HBA

HBD

46.5

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CAL-27 CHEMBL1075408	IC50	5.64	5.64	2300.0	1
SCC-15 CHEMBL614899	IC50	5.5	5.5	3200.0	1
HEp-2 CHEMBL614735	IC50	5.37	5.37	4280.0	1
Unchecked CHEMBL612545	IC50	4.9	4.9	12700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CAL-27	IC50	=	2300.0	nM	5.64	Cytotoxicity against human CAL-27 cells assessed as reduction in cell viability ...	33479625
SCC-15	IC50	=	3200.0	nM	5.5	Cytotoxicity against human SCC-15 cells assessed as reduction in cell viability ...	33479625
HEp-2	IC50	=	4280.0	nM	5.37	Cytotoxicity against human HEp-2 cells assessed as reduction in cell viability m...	33479625
Unchecked	IC50	=	12700.0	nM	4.9	Cytotoxicity against human OKF-6/TERT cells assessed as reduction in cell viabil...	33479625

PubMed	DOI	Target Context	# Activities
33479625	10.1039/d0md00153h	Unchecked	7
33479625	10.1039/d0md00153h	CAL-27	5
33479625	10.1039/d0md00153h	HEp-2	3
33479625	10.1039/d0md00153h	SCC-15	1

Data from ChEMBL 36 via Core Engine