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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106273
CHEMBL2106273
Compound Name FENPENTADIOL
ChEMBL Synonyms RD 292 | FENPENTADIOL
Max Phase 0
Trade Names
Molecular Formula C12H17ClO2

Additional synonyms for CHEMBL2106273 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O)CC(C)(O)c1ccc(Cl)cc1
Standard InChI InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h ...
Download InChI
Standard InChI Key SNJDSTGQYRTZJT-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106273

Molecule Features

CHEMBL2106273 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 FENPENTADIOL
The Cochrane Collaboration FENPENTADIOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106273. 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
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 0.934
CHEMBL5285 Mitogen-activated protein kinase kinase kinase 5 Homo sapiens 0.927
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.460
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.346

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 0.988
CHEMBL5285 Mitogen-activated protein kinase kinase kinase 5 Homo sapiens 0.921
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.775
CHEMBL3401 Pregnane X receptor Homo sapiens 0.273

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
228.7 228.0917 2.71 3 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
- - 2.38 2.38 1 15 0.84

Structural Alerts

There are no structural alerts for CHEMBL2106273

Compound Cross References

ChemSpider ChemSpider:SNJDSTGQYRTZJT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106273



ACToR 15687-18-0
ChEBI 134940
DrugCentral 1158
EPA CompTox Dashboard DTXSID9023047
IBM Patent System 42106C478EFDC1EC237D521A0D049C3E
MolPort MolPort-006-121-560
Nikkaji J9.007G
PubChem 85896
PubChem: Thomson Pharma 15093302
SureChEMBL SCHEMBL48969

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