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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105968
CHEMBL2105968
Compound Name AMCINAFAL
ChEMBL Synonyms AMCINAFAL | SQ 15,102
Max Phase 0
Trade Names
Molecular Formula C26H35FO6

Additional synonyms for CHEMBL2105968 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1(CC)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F ...
Download SMILES
Standard InChI InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(2 ...
Download InChI
Standard InChI Key NSZFBGIRFCHKOE-LFZVSNMSSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105968

Molecule Features

CHEMBL2105968 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov AMCINAFAL
The Cochrane Collaboration AMCINAFAL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105968. 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
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.992
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.670
CHEMBL3056 Androgen Receptor Mus musculus 0.666
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.524
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.376



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 1.000
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 0.999
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.988
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 0.988
CHEMBL1806 DNA topoisomerase II alpha Homo sapiens 0.897
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.647
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.613
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.246
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.234

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
462.6 462.2418 3.2 4 93.06 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.87 - 3.45 3.45 0 33 0.67

Structural Alerts

There are 5 structural alerts for CHEMBL2105968. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NSZFBGIRFCHKOE-LFZVSNMSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105968



ACToR 3924-70-7
FDA SRS 68LRV63XNE
Nikkaji J8.275I
PubChem 10389615
PubChem: Thomson Pharma 15405212
SureChEMBL SCHEMBL43174
ZINC ZINC000004172339

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