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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105692
CHEMBL2105692
Compound Name TAPRENEPAG ISOPROPYL
ChEMBL Synonyms PF-04217329 | TAPRENEPAG ISOPROPYL
Max Phase 2
Trade Names
Molecular Formula C27H28N4O5S

Additional synonyms for CHEMBL2105692 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)OC(=O)COc1cccc(CN(Cc2ccc(cc2)n3cccn3)S(=O)(=O)c4cccnc4) ...
Download SMILES
Standard InChI InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-2 ...
Download InChI
Standard InChI Key NVPXUFQLKWKBHK-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105692

Molecule Features

CHEMBL2105692 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 TAPRENEPAG ISOPROPYL
The Cochrane Collaboration TAPRENEPAG ISOPROPYL

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 CHEMBL2105692. 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
CHEMBL1741186 Nuclear receptor ROR-gamma Homo sapiens 1.000
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.932
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.543
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.204

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1741186 Nuclear receptor ROR-gamma Homo sapiens 0.975
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.356
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.279

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
520.6 520.178 3.99 11 103.62 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 1 9 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.3 4.78 4.78 4 37 0.28

Structural Alerts

There are 2 structural alerts for CHEMBL2105692. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NVPXUFQLKWKBHK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105692



BindingDB 204992
EPA CompTox Dashboard DTXSID40143384
FDA SRS 81LDP7XIYG
IBM Patent System 7AC041FFA9D641AF622C36E23407542E
MolPort MolPort-046-418-488
Nikkaji J3.339.685F
PubChem 23729077
PubChem: Thomson Pharma 47213855
SureChEMBL SCHEMBL13399045
ZINC ZINC000068204862

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