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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL485696
CHEMBL485696
Compound Name SULFISOMIDINE
ChEMBL Synonyms Sulfaisodimidine | Sulphasomidine | Sulfisomidine | Sulfisomidine Sodium
Max Phase 0
Trade Names
Molecular Formula C12H14N4O2S

Additional synonyms for CHEMBL485696 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
Standard InChI InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5- ...
Download InChI
Standard InChI Key YZMCKZRAOLZXAZ-UHFFFAOYSA-N

Molecule Features

CHEMBL485696 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 4 structural alerts for CHEMBL485696. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL485696

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 CHEMBL485696. 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
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.997
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.996
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.985
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.968
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.920
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.899
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.757
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.615
CHEMBL1944499 Astrosclerin-3 Astrosclera willeyana 0.352
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.330
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.313
CHEMBL3457 Kynurenine 3-monooxygenase Rattus norvegicus 0.242
CHEMBL3912 Carbonic anhydrase XIII Homo sapiens 0.239
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.231



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.999
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.997
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.984
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.978
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.965
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.917
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.843
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.792
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.770
CHEMBL1944499 Astrosclerin-3 Astrosclera willeyana 0.488
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.397
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.392
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.376
CHEMBL5747 CREB-binding protein Homo sapiens 0.357
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.329
CHEMBL5686 6-phospho-1-fructokinase Trypanosoma brucei 0.323
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
278.3 278.0837 0.57 3 106.35 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.63 .58 .58 -1 2 19 0.8

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01E - SULFONAMIDES AND TRIMETHOPRIM
J01EB - Short-acting sulfonamides
J01EB01 - sulfaisodimidine

ChemSpider ChemSpider:YZMCKZRAOLZXAZ-UHFFFAOYSA-N
PubChem SID: 144205683
Wikipedia Sulfisomidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL485696



ACToR 515-64-0
ChEBI 32166
eMolecules 494873
FDA SRS W03L3ODK6E
IBM Patent System 63A4262D3B3DEB291B6C8DDEE327ECB9
IBM Patents WO2005049564A1 EP1674083A1 EP0665009A1 US5288503 US20100099655 US20100047296 US20060045808 EP1954244A1 US20080254105 EP0446636B1 US20070010526 US20070292461 US20020155432 US20100266559 US20020013296 EP0792371A1 EP2001467A2 US20090148524 US20050181041 US20060078604 WO2009023471A2 US6410543 US20080306024 EP1751612B1 WO2007099047A1 EP0882461A2 US20040224023 US6987120 US5356999 EP1717247A1 US20020168334 EP2098250A1 EP1210934A2 EP1793837A2 WO2008025535A1 EP1696855A1 US7713514 US20060247210 EP2266623A2 WO2006044206A2 US20030060453 US20070292468 US20090196898 US20050048102 EP2000152A2 EP1981483A1 US20030134859 WO2005107713A2 US20060193914 EP2166841A2 US20060269511 US20050159394 US20040166183 US20080064721 US7576207 WO2003089921A1 US7294345 US20100029614 US6136337 US5747476 US4073786 US6406880 US20060182723 WO2007106723A2 WO2005004837A1 EP1561458A1 US20040157840 US20050004174 EP2173327A2 WO2008075207A2 US7846468 US6726918 US20090142321 US20070042030 US7847101 US3933820 US20040137034 EP1647273A1 US20100280058 US3969188 US3950422 WO2006102071A1 EP2019649A1 US20040220112 WO2006114323A2 WO2005004796A2 EP1436371A2 WO2010040188A1 EP1219306A1 US6391910 EP1919449A2 WO2005002627A2 EP1317933A1 US20070190163 WO2005063201A2 US20070060499 EP0852499B1 US20090202634 EP1826001A1 US6103266
Mcule MCULE-6011761791
MolPort MolPort-000-247-035
Nikkaji J4.404K
NMRShiftDB 20208377
PubChem 5343
PubChem: Thomson Pharma 14750814
SureChEMBL SCHEMBL34791
ZINC ZINC00056658

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