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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL8514
CHEMBL8514
Compound Name BUTACLAMOL
ChEMBL Synonyms (+)-Butaclamol Hydrochloride | BUTACLAMOL | BUTACLAMOL HYDROCHLORIDE | AY-23,028
Max Phase 0
Trade Names
Molecular Formula C25H31NO

Additional synonyms for CHEMBL8514 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc5cccc([C@@H]2C1)c35
Standard InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7- ...
Download InChI
Standard InChI Key ZZJYIKPMDIWRSN-HWBMXIPRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL8514

Molecule Features

CHEMBL8514 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BUTACLAMOL
The Cochrane Collaboration BUTACLAMOL

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 CHEMBL8514. 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
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 0.986
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.982
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.979
CHEMBL228 Serotonin transporter Homo sapiens 0.942
CHEMBL2370 Norepinephrine transporter Mus musculus 0.926
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.713
CHEMBL222 Norepinephrine transporter Homo sapiens 0.608
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.394
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.353



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 0.998
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.996
CHEMBL2370 Norepinephrine transporter Mus musculus 0.993
CHEMBL2014 Nociceptin receptor Homo sapiens 0.988
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.981
CHEMBL222 Norepinephrine transporter Homo sapiens 0.955
CHEMBL238 Dopamine transporter Homo sapiens 0.946
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.916
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.546
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.527
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.521
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.347
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.295
CHEMBL237 Kappa opioid receptor Homo sapiens 0.221

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
361.5 361.2406 4.84 0 23.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.77 3.81 3.21 2 27 0.73

Structural Alerts

There are no structural alerts for CHEMBL8514

Compound Cross References

ChemSpider ChemSpider:ZZJYIKPMDIWRSN-HWBMXIPRSA-N
PubChem SID: 26755657 SID: 90340713 SID: 90341184

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL8514



ACToR 56245-67-1 36504-93-5 55528-07-9
BindingDB 50008735
ChEBI 109533
Guide to Pharmacology 62
LINCS LSM-20934
Nikkaji J78.104E
PubChem 37459
SureChEMBL SCHEMBL122821
ZINC ZINC000002008410

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