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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL502896
CHEMBL502896
Compound Name CETRAXATE HYDROCHLORIDE
ChEMBL Synonyms CETRAXATE HYDROCHLORIDE | DV-1006
Max Phase 0
Trade Names
Molecular Formula C17H24ClNO4

Additional synonyms for CHEMBL502896 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.NC[C@@H]1CC[C@H](CC1)C(=O)Oc2ccc(CCC(=O)O)cc2
Standard InChI InChI=1S/C17H23NO4.ClH/c18-11-13-1-6-14(7-2-13)17(21)22-15-8 ...
Download InChI
Standard InChI Key USROQQUKEBHOFF-SKKCDYJJSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL502896

Molecule Features

CHEMBL502896 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:Unknown

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 CHEMBL502896. 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
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.971
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.940
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.493
CHEMBL1801 Plasminogen Homo sapiens 0.285

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.964
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.957
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.954
CHEMBL1801 Plasminogen Homo sapiens 0.462
CHEMBL209 Trypsin I Homo sapiens 0.245

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
305.4 305.1627 2.37 6 89.62 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.61 10.27 1.28 -1.22 1 22 0.62

Structural Alerts

There are 3 structural alerts for CHEMBL502896. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:USROQQUKEBHOFF-SKKCDYJJSA-N
PubChem SID: 144205763 SID: 170465783 SID: 49681821
Wikipedia Cetraxate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL502896



ACToR 27724-96-5
eMolecules 6720100
EPA CompTox Dashboard DTXSID3046459
FDA SRS 08IT6P8VHY
NIH Clinical Collection SAM001246695
PubChem: Drugs of the Future 12012582
PubChem: Thomson Pharma 14753769
SureChEMBL SCHEMBL144285

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