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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1651998
CHEMBL1651998
Compound Name TERPIN
ChEMBL Synonyms TERPIN HYDRATE | TERPINOL | TERPIN
Max Phase 4 (Approved)
Trade Names
Molecular Formula C10H20O2

Additional synonyms for CHEMBL1651998 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O)C1CCC(C)(O)CC1
Standard InChI InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4- ...
Download InChI
Standard InChI Key RBNWAMSGVWEHFP-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1651998

Molecule Features

CHEMBL1651998 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov TERPIN
The Cochrane Collaboration TERPIN

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 CHEMBL1651998. 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
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.999
CHEMBL208 Progesterone receptor Homo sapiens 0.998
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.989
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.988
CHEMBL1871 Androgen Receptor Homo sapiens 0.988
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.939
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.887
CHEMBL237 Kappa opioid receptor Homo sapiens 0.541
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 0.334
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.220



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.999
CHEMBL208 Progesterone receptor Homo sapiens 0.999
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.997
CHEMBL1871 Androgen Receptor Homo sapiens 0.996
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.994
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.986
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.870
CHEMBL237 Kappa opioid receptor Homo sapiens 0.677
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 0.567
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.289
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.288
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.250
CHEMBL3056 Androgen Receptor Mus musculus 0.216
CHEMBL2391 11-beta-hydroxysteroid dehydrogenase 1 Rattus norvegicus 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
172.3 172.1463 1.38 1 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.06 1.06 0 12 0.63

Structural Alerts

There are no structural alerts for CHEMBL1651998

Compound Cross References

ChemSpider ChemSpider:RBNWAMSGVWEHFP-UHFFFAOYSA-N
PubChem SID: 144205199 SID: 474118
Wikipedia Terpin_hydrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1651998



ACToR 80-53-5 565-48-0
eMolecules 477463
EPA CompTox Dashboard DTXSID7023643
Human Metabolome Database HMDB35595
IBM Patent System 82E8D45B075787EE5778C0370C338136
Mcule MCULE-8009850852
Nikkaji J4.251J
PubChem 6651
PubChem: Thomson Pharma 15195038
SureChEMBL SCHEMBL19192
ZINC ZINC000000002137

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