Compound Detail

CHEMBL1487183

ALEXIDINE HYDROCHLORIDE

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CCCCC(CC)CN=C(N)N=C(N)NCCCCCCNC(N)=NC(N)=NCC(CC)CCCC.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1487183
Name	ALEXIDINE HYDROCHLORIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	JEPAQYCCAYFOBU-UHFFFAOYSA-N
Parent Compound	CHEMBL1195210
Active Moiety	CHEMBL1195210

Known Names

Alexidine dihydrochloride

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

508.8

MW (Da)

4.26

ALogP

HBA

HBD

167.6

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H57ClN10
MW	545.27
Aromatic Rings	0
Heavy Atoms	36
NP-Likeness	0.24

Activity Summary

IC50 21 meas. best 5.76

EC50 2 meas. best 6.08

Ki 2 meas. best 4.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.08	5.9	830.0	2
Ubiquitin-conjugating enzyme E2 N CHEMBL6089	IC50	5.76	5.73	1725.0	2
Unchecked CHEMBL612545	IC50	5.61	5.3844	2480.0	9
Cysteine protease ATG4B CHEMBL1741221	IC50	5.41	5.41	3890.0	1
CHO CHEMBL613853	IC50	5.34	5.34	4549.0	1
Beta Lactamase CHEMBL1293246	IC50	5.28	5.28	5211.0	1
Bcl-2-related protein A1 CHEMBL1293239	IC50	5.22	5.22	5950.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.21	5.21	6192.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.19	5.19	6410.0	1
Phospholipase A2 CHEMBL4426	IC50	5.02	5.02	9510.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	4.85	4.63	14200.0	2
C-C chemokine receptor type 6 CHEMBL4423	IC50	4.59	4.59	25900.0	1
Genome polyprotein CHEMBL5980	Ki	4.39	4.39	41000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	830.0	nM	6.08	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	1725.0	nM	5.76	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Unchecked	EC50	=	1900.0	nM	5.72	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	1977.0	nM	5.7	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Unchecked	IC50	=	2480.0	nM	5.61	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Unchecked	IC50	=	2609.0	nM	5.58	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	2730.0	nM	5.56	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	3610.0	nM	5.44	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Cysteine protease ATG4B	IC50	=	3890.0	nM	5.41	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
CHO	IC50	=	4549.0	nM	5.34	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Unchecked	IC50	=	4650.0	nM	5.33	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Beta Lactamase	IC50	=	5211.0	nM	5.28	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Unchecked	IC50	=	5370.0	nM	5.27	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	IC50	=	5510.0	nM	5.26	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-
Unchecked	IC50	=	5470.0	nM	5.26	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Bcl-2-related protein A1	IC50	=	5950.0	nM	5.22	PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u...	-
Toll-like receptor 9	IC50	=	6192.0	nM	5.21	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Apoptotic protease-activating factor 1	IC50	=	6410.0	nM	5.19	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	7110.0	nM	5.15	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Phospholipase A2	IC50	=	9510.0	nM	5.02	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-

Literature References

PubMed	DOI	Target Context	# Activities
34601454	10.1016/j.bmc.2021.116415	Genome polyprotein	2
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	1
27641467	10.1016/j.bmcl.2016.09.019	Translin-associated protein X	1

Data from ChEMBL 36 via Core Engine