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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105398
CHEMBL2105398
Compound Name SULFAMETROLE
ChEMBL Synonyms SULFAMETROLE
Max Phase 0
Trade Names
Molecular Formula C9H10N4O3S2

Additional synonyms for CHEMBL2105398 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1nsnc1NS(=O)(=O)c2ccc(N)cc2
Standard InChI InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2- ...
Download InChI
Standard InChI Key IZOYMGQQVNAMHS-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105398

Molecule Features

CHEMBL2105398 compound icon
Drug Type:Synthetic Small Molecule 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 SULFAMETROLE
The Cochrane Collaboration SULFAMETROLE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105398. 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
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.940
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 0.925
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.777
CHEMBL3457 Kynurenine 3-monooxygenase Rattus norvegicus 0.757
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 0.722
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.677
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.644
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.597
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.550
CHEMBL4130 Endothelin receptor ET-A Sus scrofa 0.405
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.297
CHEMBL5931 Carbonic anhydrase Saccharomyces cerevisiae S288c 0.204
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.200



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.870
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.771
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.723
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.582
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.579
CHEMBL3457 Kynurenine 3-monooxygenase Rattus norvegicus 0.563
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.490
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 0.474
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.436
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.313
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 0.275
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.265

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
286.3 286.0194 0.93 4 107.2 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.88 1.03 .72 -1.02 2 18 0.81

Structural Alerts

There are 4 structural alerts for CHEMBL2105398. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IZOYMGQQVNAMHS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105398



ACToR 32909-92-5
ChEBI 88258
DrugCentral 2518
FDA SRS F5AK41IPQG
IBM Patent System 1FB343607C6B27B252B4C69BB98E49DB
Nikkaji J20.109J
PubChem 64939
PubChem: Thomson Pharma 14799908
SureChEMBL SCHEMBL148552
ZINC ZINC000000002099

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