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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104491
CHEMBL2104491
Compound Name TRICLOFYLLINE
ChEMBL Synonyms TRICLOFYLLINE
Max Phase 0
Trade Names
Molecular Formula C11H13Cl3N4O4

Additional synonyms for CHEMBL2104491 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2ncn(CCOC(O)C(Cl)(Cl)Cl)c2C1=O
Standard InChI InChI=1S/C11H13Cl3N4O4/c1-16-7-6(8(19)17(2)10(16)21)18(5-15- ...
Download InChI
Standard InChI Key VZKRRCHBLUTMPU-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104491

Molecule Features

CHEMBL2104491 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov TRICLOFYLLINE
The Cochrane Collaboration TRICLOFYLLINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104491. 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
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.977
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.933
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.921
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.776
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.411
CHEMBL4360 Monocarboxylate transporter 1 Homo sapiens 0.402
CHEMBL5185 Glutamate racemase Helicobacter pylori J99 0.334
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.255
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.249



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL2592 Adenosine A2b receptor Rattus norvegicus 0.998
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.960
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.937
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.898
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.625
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.536
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.399
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.248
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.242

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
371.6 370.0002 0.14 4 91.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.66 .26 .92 .92 2 22 0.61

Structural Alerts

There are 6 structural alerts for CHEMBL2104491. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VZKRRCHBLUTMPU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104491



ACToR 17243-70-8
Nikkaji J9.092A
PubChem 3084275
PubChem: Thomson Pharma 15053058

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