ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1601
CHEMBL1601
Compound Name CEFONICID
ChEMBL Synonyms SK&F D-75073-Z | MONOCID | CEFONICID SODIUM | CEFONICID | SK&F D-75073-Z2 | CEFONICID MONOSODIUM
Max Phase 4 (Approved)
Trade Names MONOCID
Molecular Formula C18H18N6O8S3

Additional synonyms for CHEMBL1601 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CS(= ...
Download SMILES
Standard InChI InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27 ...
Download InChI
Standard InChI Key DYAIAHUQIPBDIP-AXAPSJFSSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1601

Molecule Features

CHEMBL1601 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Bacterial penicillin-binding protein inhibitor Bacterial penicillin-binding protein PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OsteomyelitisD010019EFO:0003102osteomyelitis0ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov CEFONICID
The Cochrane Collaboration CEFONICID

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 CHEMBL1601. 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
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.963
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.814
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.722
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.372

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4143 Calpain 2 Sus scrofa 0.697
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.649
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.629
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.563
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.320

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
542.6 542.0348 -0.92 9 204.91 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 4 2 14 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.23 .4 -2.29 -7.04 2 35 0.17

Structural Alerts

There are 7 structural alerts for CHEMBL1601. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01D - OTHER BETA-LACTAM ANTIBACTERIALS
J01DC - Second-generation cephalosporins
J01DC06 - cefonicid

ChemSpider ChemSpider:DYAIAHUQIPBDIP-AXAPSJFSSA-N
PubChem SID: 50112712
Wikipedia Cefonicid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1601



ACToR 61270-58-4
ChEBI 3491
DrugBank DB01328
DrugCentral 542
EPA CompTox Dashboard DTXSID7022758
FDA SRS 6532B86WFG
Human Metabolome Database HMDB0015423
IBM Patent System 4E011B0AC73F52DA652BDF70F937F59F
KEGG Ligand C06882
Nikkaji J18.085H
PubChem 43594
PubChem: Thomson Pharma 15061500
SureChEMBL SCHEMBL60350
ZINC ZINC000003830428

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