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Compound Detail

CHEMBL225164

CLOXYQUIN
🧪 Phase II
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🧪 Phase II
Oc1ccc(Cl)c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225164
Name CLOXYQUIN
Phase Phase II
Structure Type MOL
InChI Key CTQMJYWDVABFRZ-UHFFFAOYSA-N

Known Names

Cloxiquina Cloxiquine Cloxyquin NSC-35083
10
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

179.6
MW (Da)
2.59
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1973

Extended Properties

Molecular Formula C9H6ClNO
MW 179.61
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -0.89

Activity Summary

IC50 14 meas. best 7.26
Ki 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methionine aminopeptidase 2
CHEMBL3922
 IC50 7.26 6.58 55.0 2
Unchecked
CHEMBL612545
 Ki 6.8 6.8 160.0 1
ADMET
CHEMBL612558
 Ki 6.72 6.72 190.0 1
Unchecked
CHEMBL612545
 IC50 6.05 5.745 900.0 2
Botulinum neurotoxin type A
CHEMBL5192
 IC50 5.72 5.72 1900.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 5.29 5.29 5128.6 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.19 5.19 6470.0 1
MES-SA
CHEMBL614343
 IC50 5.08 5.08 8260.0 2
Methionine aminopeptidase 1
CHEMBL2474
 IC50 4.89 4.89 12900.0 1
Catechol O-methyltransferase
CHEMBL2372
 IC50 4.63 4.63 23442.3 1
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methionine aminopeptidase 2 IC50 = 55.0 nM 7.26 Inhibition of recombinant full length human N-terminal GST/His6-tagged methionin... 28089350
Unchecked Ki = 160.0 nM 6.8 Inhibition of Aeromonas proteolytica aminopeptidase 34779640
ADMET Ki = 190.0 nM 6.72 Inhibition of aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanili... 26642767
Unchecked IC50 = 900.0 nM 6.05 Inhibition of Rickettsia prowazekii str. Madrid E N-terminal His-tagged methioni... 28089350
Methionine aminopeptidase 2 IC50 = 1270.0 nM 5.9 Inhibition of human methionine aminopeptidase 2 24376907
Botulinum neurotoxin type A IC50 = 1900.0 nM 5.72 Inhibition of protease activity of recombinant full length Clostridium botulinum... 28043798
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of HIV-1 His6-tagged integrase interaction to FLAG-tagged LEDGF/p75 p... 23445471
MES-SA/Dx5 IC50 = 5150.0 nM 5.29 Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... 35613553
MES-SA/Dx5 IC50 = 5128.61 nM 5.29 Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... 35613553
Bromodomain-containing protein 4 IC50 = 6470.0 nM 5.19 Inhibition of BRD4 (unknown origin) 33460833
MES-SA IC50 = 8260.0 nM 5.08 Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... 35613553
MES-SA IC50 = 8317.64 nM 5.08 Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... 35613553
Methionine aminopeptidase 1 IC50 = 12900.0 nM 4.89 Inhibition of human methionine aminopeptidase 1 24376907
Catechol O-methyltransferase IC50 = 23442.29 nM 4.63 Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]... 817025
Metallo-beta-lactamase type 2 IC50 = 28000.0 nM 4.55 Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expresse... 37585683

Literature References

PubMed DOI Target Context # Activities
17178795 10.1128/aac.01310-06 Mycobacterium tuberculosis 11
401891 10.1021/jm00211a019 No relevant target 5
34865870 10.1016/j.ejmech.2021.113975 Unchecked 3
23445471 10.1021/jm301632e Unchecked 2
24997687 10.1016/j.bmcl.2014.06.016 Tyrosine-protein phosphatase non-receptor type 22 2
25002230 10.1016/j.bmc.2014.06.017 MOLT-4 2
35613553 10.1021/acs.jmedchem.2c00076 MES-SA/Dx5 2
28089350 10.1016/j.bmc.2016.11.013 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
35613553 10.1021/acs.jmedchem.2c00076 MES-SA 2
23445471 10.1021/jm301632e Human immunodeficiency virus type 1 integrase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
23445471 10.1021/jm301632e Human immunodeficiency virus 1
23445471 10.1021/jm301632e LNCaP 1
24376907 10.1021/ml400034m Burkholderia thailandensis 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
21189019 10.1021/jm101266s Matrix metalloproteinase-9 1
21189019 10.1021/jm101266s Interstitial collagenase 1
21189019 10.1021/jm101266s Neutrophil collagenase 1

Data from ChEMBL 36 via Core Engine