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Compound Detail

CHEMBL554041

ALEXIDINE DIHYDROCHLORIDE
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CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554041
Name ALEXIDINE DIHYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Parent Compound CHEMBL1195210
Active Moiety CHEMBL1195210

Known Names

Alexidine.Dihydrochloride
4
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

508.8
MW (Da)
4.26
ALogP
4
HBA
10
HBD
167.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H58Cl2N10
MW 581.73
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 0.24

Activity Summary

IC50 15 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.39 7.045 4.1 10
Candida albicans
CHEMBL366
 IC50 5.27 5.27 5400.0 1
Replicase polyprotein 1ab
CHEMBL5118
 IC50 4.75 4.6533 17800.0 3
Bcl-xL/BAK
CHEMBL3137283
 IC50 4.74 4.74 18300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.1 nM 8.39 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 18.6 nM 7.73 PubChem BioAssay. Decreased HeLa cell count-IC50. (Class of assay: confirmator... -
Unchecked IC50 = 19.7 nM 7.71 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 30.2 nM 7.52 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 94.1 nM 7.03 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 222.8 nM 6.65 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 332.7 nM 6.48 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 396.3 nM 6.4 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 407.8 nM 6.39 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Unchecked IC50 = 709.6 nM 6.15 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Candida albicans IC50 = 5400.0 nM 5.27 Antibiofilm activity against Candida albicans SC5314 clinical isolates after 24 ... 28051303
Replicase polyprotein 1ab IC50 = 17800.0 nM 4.75 Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-... 24332657
Bcl-xL/BAK IC50 = 18300.0 nM 4.74 Inhibition of Bcl-xL (1 to 206, delta 45 to 84)-BAK (unknown origin) protein int... 24145136
Replicase polyprotein 1ab IC50 = 24500.0 nM 4.61 Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-... 24332657
Replicase polyprotein 1ab IC50 = 25100.0 nM 4.6 Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-... 24332657

Literature References

PubMed DOI Target Context # Activities
6492075 10.1021/jm00377a014 Streptococcus mutans 15
24332657 10.1016/j.bmc.2013.11.041 Replicase polyprotein 1ab 4
6492075 10.1021/jm00377a014 Escherichia coli 3
23009151 10.1021/jm301186p Unchecked 3
691009 10.1021/jm00206a024 Streptococcus mutans 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
691009 10.1021/jm00206a024 Actinomyces viscosus 2
691009 10.1021/jm00206a024 Actinomyces naeslundii 2
6492075 10.1021/jm00377a014 Staphylococcus aureus 1
24332657 10.1016/j.bmc.2013.11.041 Unchecked 1
6492075 10.1021/jm00377a014 Pseudomonas aeruginosa 1
24145136 10.1016/j.bmc.2013.09.057 Bcl-xL/BAK 1
6492075 10.1021/jm00377a014 Klebsiella pneumoniae 1
28051303 10.1021/acs.jmedchem.6b01203 Candida albicans 1
32126450 10.1016/j.ejmech.2020.112175 Mycobacterium tuberculosis 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
23009151 10.1021/jm301186p HeLa 1
23009151 10.1021/jm301186p Saccharomyces cerevisiae 1

Data from ChEMBL 36 via Core Engine