Compound Detail

CHEMBL4281312

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C(=C/c1ccc(OCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4281312
Phase	Preclinical
Structure Type	MOL
InChI Key	XXXQFBDSNLMKFH-RXQWRGDBSA-M
Parent Compound	CHEMBL4302601
Active Moiety	CHEMBL4302601

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

569.8

MW (Da)

9.57

ALogP

HBA

HBD

9.2

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.16

Ki 1 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-87 MG CHEMBL614247	IC50	7.16	7.16	70.0	1
A549 CHEMBL392	IC50	6.58	6.58	260.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	6.04	6.04	909.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	IC50	=	70.0	nM	7.16	Antiproliferative activity against human U87MG cells after 72 hrs by MTS assay	30403486
A549	IC50	=	260.0	nM	6.58	Antiproliferative activity against human A549 cells after 72 hrs by MTS assay	30403486
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	909.0	nM	6.04	Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in h...	30403486

PubMed	DOI	Target Context	# Activities
30403486	10.1021/acs.jmedchem.8b01052	U-87 MG	2
30403486	10.1021/acs.jmedchem.8b01052	Neuronal acetylcholine receptor subunit alpha-7	1
30403486	10.1021/acs.jmedchem.8b01052	A549	1
30403486	10.1021/acs.jmedchem.8b01052	ADMET	1

Data from ChEMBL 36 via Core Engine