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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110809
CHEMBL2110809
Compound Name CAPTODIAME
ChEMBL Synonyms CAPTODIAME | CAPTODIAME HYDROCHLORIDE | CAPTODIAMINE HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C21H29NS2

Additional synonyms for CHEMBL2110809 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCSc1ccc(cc1)C(SCCN(C)C)c2ccccc2
Standard InChI InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-1 ...
Download InChI
Standard InChI Key IZLPZXSZLLELBJ-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2110809

Molecule Features

CHEMBL2110809 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AnxietyD001007EFO:0005230anxiety0ATC

Clinical Data

ClinicalTrials.gov CAPTODIAME
The Cochrane Collaboration CAPTODIAME

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2110809. 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
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.992
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.922
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.839
CHEMBL338 Dopamine transporter Rattus norvegicus 0.822
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.721
CHEMBL5582 Hormone-sensitive lipase Rattus norvegicus 0.632
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.574
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.446
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.350
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.312
CHEMBL313 Serotonin transporter Rattus norvegicus 0.253



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 1.000
CHEMBL4464 Acyl coenzyme A:cholesterol acyltransferase 1 Mus musculus 0.976
CHEMBL338 Dopamine transporter Rattus norvegicus 0.939
CHEMBL313 Serotonin transporter Rattus norvegicus 0.933
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.907
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.821
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.668
CHEMBL4245 Estrogen-related receptor gamma Homo sapiens 0.588
CHEMBL5582 Hormone-sensitive lipase Rattus norvegicus 0.483
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.392
CHEMBL4143 Calpain 2 Sus scrofa 0.366
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.323
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.277
CHEMBL2129 Peroxisome proliferator-activated receptor alpha Rattus norvegicus 0.256
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.252
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.248
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.237

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
359.6 359.1741 5.96 10 3.24 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 1 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.86 4.68 3.21 2 24 0.38

Structural Alerts

There are 1 structural alerts for CHEMBL2110809. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05B - ANXIOLYTICS
N05BB - Diphenylmethane derivatives
N05BB02 - captodiame

ChemSpider ChemSpider:IZLPZXSZLLELBJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110809



ACToR 486-17-9
ChEBI 135521
DrugBank DB09014
DrugCentral 483
eMolecules 35864849
IBM Patent System A8610127FB2DF31D6CC9B067194B1BE9
Nikkaji J6.007K
PubChem 10240
PubChem: Thomson Pharma 15027300
SureChEMBL SCHEMBL466131

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