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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104056
CHEMBL2104056
Compound Name ACEFYLLINE CLOFIBROL
ChEMBL Synonyms ACEFYLLINE CLOFIBROL
Max Phase 0
Trade Names
Molecular Formula C19H21ClN4O5

Additional synonyms for CHEMBL2104056 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2ncn(CC(=O)OCC(C)(C)Oc3ccc(Cl)cc3)c2C1=O
Standard InChI InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)10-28-1 ...
Download InChI
Standard InChI Key ICVMNUSJJHSLLM-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104056

Molecule Features

CHEMBL2104056 compound icon
Drug Type:Natural Product-derived 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 ACEFYLLINE CLOFIBROL
The Cochrane Collaboration ACEFYLLINE CLOFIBROL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104056. 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
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.924
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.833
CHEMBL5514 Huntingtin Homo sapiens 0.709
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.592
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.584
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.320



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.883
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.633
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.397
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.321
CHEMBL1293266 Nucleotide-binding oligomerization domain-containing protein 2 Homo sapiens 0.299
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.262
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.246
CHEMBL5514 Huntingtin Homo sapiens 0.233

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
420.9 420.12 1.49 6 97.35 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 0 9 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.38 2.38 3 29 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL2104056. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ICVMNUSJJHSLLM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104056



ACToR 70788-27-1
EPA CompTox Dashboard DTXSID60221052
FDA SRS WY672D78VW
Nikkaji J23.303J
PubChem 68898
PubChem: Thomson Pharma 14982032
SureChEMBL SCHEMBL2110473

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