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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL280527
CHEMBL280527
Compound Name ATEVIRDINE MESYLATE
ChEMBL Synonyms ATEVIRDINE MESYLATE | U-87201E | U-87201 | ATEVIRDINE
Max Phase 2
Trade Names
Molecular Formula C21H25N5O2

Additional synonyms for CHEMBL280527 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(OC)ccc4[nH]3
Standard InChI InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12- ...
Download InChI
Standard InChI Key UCPOMLWZWRTIAA-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL280527

Molecule Features

CHEMBL280527 compound icon
Drug Type:Synthetic Small Molecule 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 ATEVIRDINE MESYLATE
The Cochrane Collaboration ATEVIRDINE MESYLATE

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 CHEMBL280527. 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
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 1.000
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.940
CHEMBL3759 Histamine H4 receptor Homo sapiens 0.682
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.420
CHEMBL4142 Fibroblast growth factor receptor 2 Homo sapiens 0.367
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 0.255



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 1.000
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 1.000
CHEMBL3759 Histamine H4 receptor Homo sapiens 0.956
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.953
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.353
CHEMBL4142 Fibroblast growth factor receptor 2 Homo sapiens 0.250

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
379.5 379.2008 2.99 5 73.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.76 3.91 2.87 3 28 0.71

Structural Alerts

There are no structural alerts for CHEMBL280527

Compound Cross References

ChemSpider ChemSpider:UCPOMLWZWRTIAA-UHFFFAOYSA-N
Wikipedia Atevirdine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL280527



BindingDB 1437
DrugBank DB12264
EPA CompTox Dashboard DTXSID40159940
FDA SRS N24015WC6D
IBM Patent System EF21BFBC02D72B912425C7845F02E891
Nikkaji J496.759C
PubChem 60848
PubChem: Thomson Pharma 14902390
SureChEMBL SCHEMBL356038
ZINC ZINC000000597817

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