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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1766570
CHEMBL1766570
Compound Name AMTOLMETIN GUACIL
ChEMBL Synonyms AMTOLMETIN GUACIL
Max Phase 0
Trade Names
Molecular Formula C24H24N2O5

Additional synonyms for CHEMBL1766570 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1OC(=O)CNC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C
Standard InChI InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18( ...
Download InChI
Standard InChI Key CWJNMKKMGIAGDK-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1766570

Molecule Features

CHEMBL1766570 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 AMTOLMETIN GUACIL
The Cochrane Collaboration AMTOLMETIN GUACIL

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 CHEMBL1766570. 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
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.983
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.937
CHEMBL2392 DNA polymerase beta Homo sapiens 0.922
CHEMBL3157 Bradykinin B2 receptor Homo sapiens 0.915
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.707
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.586
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.572
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.565
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.435
CHEMBL5514 Huntingtin Homo sapiens 0.399
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.350
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.246



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.977
CHEMBL3157 Bradykinin B2 receptor Homo sapiens 0.852
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.733
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.720
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.491
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.484
CHEMBL2392 DNA polymerase beta Homo sapiens 0.427
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.403
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.378
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.225

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
420.5 420.1685 4.11 9 86.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.9 - 3.58 3.58 3 31 0.32

Structural Alerts

There are 4 structural alerts for CHEMBL1766570. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CWJNMKKMGIAGDK-UHFFFAOYSA-N
Wikipedia Amtolmetin_guacil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1766570



ACToR 104076-16-6 87344-06-7
ChEBI 135678
DrugCentral 204
eMolecules 10227828
EPA CompTox Dashboard DTXSID50236291
FDA SRS 323A00CRO9
IBM Patent System B654F91C42E78C2993E9037DDA4D3C35
LINCS LSM-45395
Nikkaji J428.389I
PubChem 65655
PubChem: Drugs of the Future 12014343
PubChem: Thomson Pharma 14855958
SureChEMBL SCHEMBL24555
ZINC ZINC000000596929

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