Compound Detail

CHEMBL1437516

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CCCCCCCCCCOC[n+]1cn(Cc2ccccc2)c2ccccc21.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1437516
Phase	Preclinical
Structure Type	MOL
InChI Key	KGLJASFAFAYUAD-UHFFFAOYSA-M
Parent Compound	CHEMBL1620662
Active Moiety	CHEMBL1620662

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

379.6

MW (Da)

6.09

ALogP

HBA

HBD

18.0

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H35ClN2O
MW	415.02
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-0.20

Activity Summary

IC50 10 meas. best 4.87

EC50 3 meas. best 6.18

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.18	6.1	660.0	2
Protein RecA CHEMBL1741171	EC50	4.87	4.87	13500.0	1
Unchecked CHEMBL612545	IC50	4.87	4.5644	13420.0	9
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.44	4.44	36600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	660.0	nM	6.18	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	950.0	nM	6.02	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Protein RecA	EC50	=	13500.0	nM	4.87	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	13420.0	nM	4.87	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	16780.0	nM	4.78	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	18035.0	nM	4.74	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	23140.0	nM	4.64	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Unchecked	IC50	=	28570.0	nM	4.54	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	IC50	=	31910.0	nM	4.5	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	32100.0	nM	4.49	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Apoptotic protease-activating factor 1	IC50	=	36600.0	nM	4.44	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	44530.0	nM	4.35	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	67280.0	nM	4.17	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-

Data from ChEMBL 36 via Core Engine