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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL40583
CHEMBL40583
Compound Name 3-METHYLCHOLANTHRENE
ChEMBL Synonyms 3-Methylcholanthrene
Max Phase 0
Trade Names
Molecular Formula C21H16

Additional synonyms for CHEMBL40583 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25
Standard InChI InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(2 ...
Download InChI
Standard InChI Key PPQNQXQZIWHJRB-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Open TG-GATEs
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL40583

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
268.4 268.1252 5.64 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.5 6.5 4 21 0.29

Structural Alerts

There are 10 structural alerts for CHEMBL40583. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PPQNQXQZIWHJRB-UHFFFAOYSA-N
PubChem SID: 144209790 SID: 26756473 SID: 26756474 SID: 84258
Wikipedia Methylcholanthrene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL40583



ACToR 345299-31-2 56-49-5
BindingDB 181120
Brenda 127515
ChEBI 34342
eMolecules 488831
EPA CompTox Dashboard DTXSID0020862
FDA SRS 214U33M1RL
IBM Patent System 2DC435C5D846DAEEB219E1601CB2ADCD
KEGG Ligand C14470
LINCS LSM-5711
MolPort MolPort-001-785-821
Nikkaji J2.319A
PubChem 1674
PubChem: Thomson Pharma 15315826
SureChEMBL SCHEMBL156129
ZINC ZINC000001589655

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