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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103863
CHEMBL2103863
Compound Name ABEXINOSTAT
ChEMBL Synonyms CRA-024781 HCL | ABEXINOSTAT HYDROCHLORIDE | CRA-024781-01 | PCI-24781-01 | ABEXINOSTAT | S78454 | PCI-24781 | S78454-1
Max Phase 1
Trade Names
Molecular Formula C21H23N3O5

Additional synonyms for CHEMBL2103863 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc3ccc(cc3)C(=O)NO
Standard InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17) ...
Download InChI
Standard InChI Key MAUCONCHVWBMHK-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2103863

Molecule Features

CHEMBL2103863 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Hodgkin DiseaseD006689EFO:0000183Hodgkins lymphoma1ClinicalTrials
Lymphoma, Non-HodgkinD008228EFO:0005952non-Hodgkins lymphoma1ClinicalTrials
SarcomaD012509EFO:0000691sarcoma1ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm1ClinicalTrials

Clinical Data

ClinicalTrials.gov ABEXINOSTAT
The Cochrane Collaboration ABEXINOSTAT

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 CHEMBL2103863. 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
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.993
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.975
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.787
CHEMBL220 Acetylcholinesterase Homo sapiens 0.727
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.465
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.437
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.373
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.237



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.989
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.910
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.884
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.698
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.553
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.532
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.352
CHEMBL220 Acetylcholinesterase Homo sapiens 0.251
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.222

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
397.4 397.1638 2.42 8 104.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.04 8.11 .91 .27 3 29 0.31

Structural Alerts

There are 6 structural alerts for CHEMBL2103863. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MAUCONCHVWBMHK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103863



BindingDB 24622
Brenda 151846
ChEBI 92223
DrugBank DB12565
eMolecules 36516757
EPA CompTox Dashboard DTXSID30229005
FDA SRS IYO470654U
Guide to Pharmacology 8366
IBM Patent System E257A6E603D7EEE5487E00C6CCA16A99
LINCS LSM-2269
MolPort MolPort-016-633-175
Nikkaji J3.036.479A
PubChem 11749858
PubChem: Thomson Pharma 16857486
Selleck PCI-24781
SureChEMBL SCHEMBL444280
ZINC ZINC000006716700

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