Compound Detail

CHEMBL4780051

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O=C(OCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(O)ccc1O.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4780051
Phase	Preclinical
Structure Type	MOL
InChI Key	DFZNRLVOLKZGLG-UHFFFAOYSA-N
Parent Compound	CHEMBL4803353
Active Moiety	CHEMBL4803353

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

555.7

MW (Da)

7.37

ALogP

HBA

HBD

66.8

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CAL-27 CHEMBL1075408	IC50	5.8	5.8	1600.0	1
SCC-15 CHEMBL614899	IC50	5.54	5.54	2900.0	1
Unchecked CHEMBL612545	IC50	5.12	5.12	7500.0	1
HEp-2 CHEMBL614735	IC50	5.08	5.08	8280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CAL-27	IC50	=	1600.0	nM	5.8	Cytotoxicity against human CAL-27 cells assessed as reduction in cell viability ...	33479625
SCC-15	IC50	=	2900.0	nM	5.54	Cytotoxicity against human SCC-15 cells assessed as reduction in cell viability ...	33479625
Unchecked	IC50	=	7500.0	nM	5.12	Cytotoxicity against human OKF-6/TERT cells assessed as reduction in cell viabil...	33479625
HEp-2	IC50	=	8280.0	nM	5.08	Cytotoxicity against human HEp-2 cells assessed as reduction in cell viability m...	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