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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL35033
CHEMBL35033
Compound Name EMIVIRINE
ChEMBL Synonyms EMIVIRINE | COACTINON | MKC-442
Max Phase 2
Trade Names
Molecular Formula C17H22N2O3

Additional synonyms for CHEMBL35033 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C
Standard InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(1 ...
Download InChI
Standard InChI Key MLILORUFDVLTSP-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL35033

Molecule Features

CHEMBL35033 compound icon
Drug Type:Natural Product-derived 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

ClinicalTrials.gov EMIVIRINE
The Cochrane Collaboration EMIVIRINE

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 CHEMBL35033. 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
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 1.000
CHEMBL1827 Phosphodiesterase 5A Homo sapiens 0.975

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 1.000
CHEMBL1827 Phosphodiesterase 5A Homo sapiens 0.991

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
302.4 302.163 2.62 6 58.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.46 - 3.57 3.57 1 22 0.88

Structural Alerts

There are 1 structural alerts for CHEMBL35033. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MLILORUFDVLTSP-UHFFFAOYSA-N
Wikipedia Emivirine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL35033



BindingDB 2337
ChEBI 44143
DrugBank DB08188
EPA CompTox Dashboard DTXSID80164437
FDA SRS X87G8IX72O
IBM Patent System B374979B9FC22624F347D2D36C90102E
Nikkaji J556.890K
PDBe MKC
PubChem 65013
PubChem: Drugs of the Future 12014818
PubChem: Thomson Pharma 14923009
SureChEMBL SCHEMBL140546
ZINC ZINC000001536588

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