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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1407943
CHEMBL1407943
Compound Name CLEMIZOLE
ChEMBL Synonyms CLEMIZOLE HYDROCHLORIDE | AL 20 [AS HYDROCHLORIDE] | Clemizole Hydrochloride | CLEMIZOLE
Max Phase 0
Trade Names
Molecular Formula C19H20ClN3

Additional synonyms for CHEMBL1407943 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1
Standard InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-1 ...
Download InChI
Standard InChI Key CJXAEXPPLWQRFR-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1407943

Molecule Features

CHEMBL1407943 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1407943. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL240 HERG Homo sapiens 0.970
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.961
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.808
CHEMBL5137 Metabotropic glutamate receptor 2 Homo sapiens 0.686
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.684
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.559
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.492
CHEMBL231 Histamine H1 receptor Homo sapiens 0.415
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.379



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3348 Heme oxygenase 2 Rattus norvegicus 1.000
CHEMBL1293222 Nucleotide-binding oligomerization domain-containing protein 1 Homo sapiens 0.990
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.959
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.907
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.841
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.840
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.777
CHEMBL240 HERG Homo sapiens 0.716
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.484
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.452
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.439
CHEMBL4803 Nitric-oxide synthase, endothelial Homo sapiens 0.360
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.347
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.334
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 0.313
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.255
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 0.202

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
325.8 325.1346 4.53 4 21.06 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.74 - .98 -1.65 3 23 0.7

Structural Alerts

There are no structural alerts for CHEMBL1407943

Compound Cross References

ChemSpider ChemSpider:CJXAEXPPLWQRFR-UHFFFAOYSA-N
PubChem SID: 11110952 SID: 11110953 SID: 90341639
Wikipedia Clemizole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1407943



ACToR 442-52-4
BindingDB 85747
ChEBI 52140
DrugCentral 672
EPA CompTox Dashboard DTXSID0046939
FDA SRS T97CB3796L
IBM Patent System DD92CF4CCD52A5AB7F497DA9ABF65B03
LINCS LSM-5225
Mcule MCULE-7107653430
MolPort MolPort-000-411-312
Nikkaji J5.745B
PubChem 2782
PubChem: Thomson Pharma 15347485
SureChEMBL SCHEMBL29938
ZINC ZINC00057260

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/CJXAEXPPLWQRFR-UHFFFAOYSA-N spacer
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