Compound Detail

CHEMBL1509380

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CCCCCCCCCCOC(=O)Cn1c(COc2ccc(Cl)cc2)[n+](C)c2ccccc21.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1509380
Phase	Preclinical
Structure Type	MOL
InChI Key	MUJZCKSGBHBTSD-UHFFFAOYSA-M
Parent Compound	CHEMBL1623969
Active Moiety	CHEMBL1623969

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

472.1

MW (Da)

6.38

ALogP

HBA

HBD

44.3

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H36Cl2N2O3
MW	507.50
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-0.56

Activity Summary

IC50 17 meas. best 5.19

EC50 3 meas. best 5.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.72	5.4333	1920.0	3
Unchecked CHEMBL612545	IC50	5.19	4.8373	6422.0	11
Ubiquitin-conjugating enzyme E2 N CHEMBL6089	IC50	5.18	5.175	6529.0	2
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.07	5.07	8570.0	1
Bcl-2-related protein A1 CHEMBL1293239	IC50	5.0	5.0	10100.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.72	4.72	19100.0	1
Prothrombin CHEMBL4471	IC50	4.35	4.35	44600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1920.0	nM	5.72	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	2050.0	nM	5.69	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	6422.0	nM	5.19	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	6529.0	nM	5.18	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	6710.0	nM	5.17	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Apoptotic protease-activating factor 1	IC50	=	8570.0	nM	5.07	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	10050.0	nM	5.0	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Bcl-2-related protein A1	IC50	=	10100.0	nM	5.0	PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u...	-
Unchecked	IC50	=	10300.0	nM	4.99	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	11750.0	nM	4.93	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Unchecked	EC50	=	12927.0	nM	4.89	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	IC50	=	13742.0	nM	4.86	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Unchecked	IC50	=	15810.0	nM	4.8	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	IC50	=	15685.0	nM	4.8	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	19100.0	nM	4.72	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-
Unchecked	IC50	=	19530.0	nM	4.71	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-
Unchecked	IC50	=	19480.0	nM	4.71	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	22200.0	nM	4.65	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Unchecked	IC50	=	26710.0	nM	4.57	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Prothrombin	IC50	=	44600.0	nM	4.35	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-

Data from ChEMBL 36 via Core Engine