ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1972860
CHEMBL1972860
Compound Name ELESCLOMOL
ChEMBL Synonyms STA-4783 | ELESCLOMOL
Max Phase 3
Trade Names
Molecular Formula C19H20N4O2S2

Additional synonyms for CHEMBL1972860 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c2ccccc2
Standard InChI InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24) ...
Download InChI
Standard InChI Key BKJIXTWSNXCKJH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1972860

Molecule Features

CHEMBL1972860 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
MELANOMAD008545EFO:0000756MELANOMA3ClinicalTrials
LEUKEMIA, MYELOID, ACUTED015470EFO:0000222ACUTE MYELOID LEUKEMIA1ClinicalTrials
NEOPLASMSD009369EFO:0000616NEOPLASM1ClinicalTrials

Clinical Data

ClinicalTrials.gov ELESCLOMOL
The Cochrane Collaboration ELESCLOMOL

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 CHEMBL1972860. 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
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.787
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.422
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.227
CHEMBL3332 ADAM17 Sus scrofa 0.208
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.204

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.932
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.492
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.265

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
400.5 400.1028 2.89 8 128.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.99 1.26 2.45 2.01 2 27 0.4

Structural Alerts

There are 9 structural alerts for CHEMBL1972860. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BKJIXTWSNXCKJH-UHFFFAOYSA-N
PubChem SID: 137275831 SID: 445356
Wikipedia Elesclomol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1972860



ACToR 488832-69-5
ChEBI 79369
DrugBank DB05719
eMolecules 7493920
EPA CompTox Dashboard DTXSID2042642
FDA SRS 6UK191M53P
IBM Patent System 1BD489C6036D31503727532FCD4CD80F
LINCS LSM-4929
MolPort MolPort-006-170-109
Nikkaji J3.403.368D
PubChem 300471
PubChem: Drugs of the Future 56310613
PubChem: Thomson Pharma 14903649
Selleck Elesclomol
SureChEMBL SCHEMBL313745
ZINC ZINC000001716098

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