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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL17350
CHEMBL17350
Compound Name TRAXOPRODIL
ChEMBL Synonyms CP-101,606 | CP-101,606-27 | TRAXOPRODIL MESYLATE | TRAXOPRODIL | CP-101606
Max Phase 2
Trade Names
Molecular Formula C20H25NO3

Additional synonyms for CHEMBL17350 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]([C@@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3
Standard InChI InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11 ...
Download InChI
Standard InChI Key QEMSVZNTSXPFJA-HNAYVOBHSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL17350

Molecule Features

CHEMBL17350 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Glutamate NMDA receptor; GRIN1/GRIN2B antagonist Glutamate NMDA receptor; GRIN1/GRIN2B DOI PubMed PubMed

Clinical Data

ClinicalTrials.gov TRAXOPRODIL
The Cochrane Collaboration TRAXOPRODIL

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 CHEMBL17350. 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
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 1.000
CHEMBL401 Glutamate [NMDA] receptor subunit epsilon 3 Rattus norvegicus 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 1.000
CHEMBL6184 Transporter Rattus norvegicus 0.999
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.998
CHEMBL242 Estrogen receptor beta Homo sapiens 0.980
CHEMBL237 Kappa opioid receptor Homo sapiens 0.976
CHEMBL236 Delta opioid receptor Homo sapiens 0.975
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.942
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.939
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.925
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.909
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.899
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.883
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.794
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.678
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.672



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 1.000
CHEMBL401 Glutamate [NMDA] receptor subunit epsilon 3 Rattus norvegicus 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.998
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.994
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.992
CHEMBL242 Estrogen receptor beta Homo sapiens 0.988
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.983
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.980
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.921
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.916
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 0.655
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.612
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.588

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
327.4 327.1834 2.4 4 63.93 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10 8.83 1.57 -.16 2 24 0.81

Structural Alerts

There are no structural alerts for CHEMBL17350

Compound Cross References

ChemSpider ChemSpider:QEMSVZNTSXPFJA-HNAYVOBHSA-N
Wikipedia Traxoprodil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL17350



ACToR 134234-12-1
BindingDB 50032651
eMolecules 36027883
EPA CompTox Dashboard DTXSID90158605
FDA SRS UTC046R5HM
Guide to Pharmacology 4163
IBM Patent System 24061959557D0F1FF11C5F4E6A398F43
MolPort MolPort-019-906-294
Nikkaji J668.731H
PubChem 219101
PubChem: Thomson Pharma 14801759 14777345
SureChEMBL SCHEMBL4248
ZINC ZINC000000005936

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