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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL19004
CHEMBL19004
Compound Name ATIBEPRONE
ChEMBL Synonyms ATIBEPRONE
Max Phase 0
Trade Names
Molecular Formula C17H18N2O3S

Additional synonyms for CHEMBL19004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1nnc(COc2ccc3C(=C(C)C(=O)Oc3c2)C)s1
Standard InChI InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13 ...
Download InChI
Standard InChI Key HQTNJPCZUQAYAB-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL19004

Molecule Features

CHEMBL19004 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 ATIBEPRONE
The Cochrane Collaboration ATIBEPRONE

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 CHEMBL19004. 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
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL2756 Monoamine oxidase B Bos taurus 1.000
CHEMBL2039 Monoamine oxidase B Homo sapiens 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.857
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.278



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL2756 Monoamine oxidase B Bos taurus 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.999
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.941
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.669
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.538
CHEMBL1287620 Fructose-bisphosphate aldolase Mycobacterium tuberculosis 0.394
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.254

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
330.4 330.1038 3.88 4 89.55 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.48 2.48 2 23 0.63

Structural Alerts

There are 4 structural alerts for CHEMBL19004. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HQTNJPCZUQAYAB-UHFFFAOYSA-N
Wikipedia Atibeprone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL19004



ACToR 153420-96-3
BindingDB 50282506
Brenda 163222
EPA CompTox Dashboard DTXSID00165325
FDA SRS PZV3P03F1U
IBM Patent System 28264A1F62C97DED98725C3B18DA684B
Nikkaji J1.099.160I
PubChem 179342
PubChem: Thomson Pharma 14801897
SureChEMBL SCHEMBL2111018

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