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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1388738
CHEMBL1388738
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H6ClN3O3S2

Additional synonyms for CHEMBL1388738 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.[O-][N+](=O)c1cnc(NC(=O)c2cccs2)s1
Standard InChI InChI=1S/C8H5N3O3S2.ClH/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)1 ...
Download InChI
Standard InChI Key MOMYNTLFJILYDI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1388738

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 CHEMBL1388738. 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
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.999
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.997
CHEMBL4462 NAD-dependent deacetylase sirtuin 2 Homo sapiens 0.995
CHEMBL2392 DNA polymerase beta Homo sapiens 0.993
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.989
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.986
CHEMBL5514 Huntingtin Homo sapiens 0.982
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.980
CHEMBL2564 Metabotropic glutamate receptor 5 Rattus norvegicus 0.972
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.959
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.950
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.941
CHEMBL3568 Nitric-oxide synthase, brain Homo sapiens 0.903
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.663
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.621
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.445
CHEMBL6005 Serine/threonine-protein kinase 33 Homo sapiens 0.384
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.372
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.276



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL5514 Huntingtin Homo sapiens 0.987
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.970
CHEMBL2392 DNA polymerase beta Homo sapiens 0.949
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.944
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.941
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.935
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.923
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.909
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.900
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.882
CHEMBL4143 Calpain 2 Sus scrofa 0.871
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.820
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.802
CHEMBL1293266 Nucleotide-binding oligomerization domain-containing protein 2 Homo sapiens 0.795
CHEMBL1293222 Nucleotide-binding oligomerization domain-containing protein 1 Homo sapiens 0.793
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.784
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.739

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
255.3 254.9772 2.37 3 85.13 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.43 - 3.07 1.38 2 16 0.67

Structural Alerts

There are 6 structural alerts for CHEMBL1388738. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MOMYNTLFJILYDI-UHFFFAOYSA-N
PubChem SID: 47201074

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1388738



PubChem 23724220

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