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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

Structural Alerts

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

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 0.997
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.984
CHEMBL2392 DNA polymerase beta Homo sapiens 0.968
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.953
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.943
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.935
CHEMBL5514 Huntingtin Homo sapiens 0.930
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 0.891
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 0.863
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.833
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.783
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.775
CHEMBL3820 Hexokinase type IV Homo sapiens 0.619
CHEMBL2564 Metabotropic glutamate receptor 5 Rattus norvegicus 0.409
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.308
CHEMBL3568 Nitric-oxide synthase, brain Homo sapiens 0.220
CHEMBL3423 Methionine aminopeptidase Escherichia coli K-12 0.216



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 0.999
CHEMBL5514 Huntingtin Homo sapiens 0.951
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.910
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.891
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.812
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.805
CHEMBL2392 DNA polymerase beta Homo sapiens 0.787
CHEMBL4143 Calpain 2 Sus scrofa 0.769
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.759
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.725
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.690
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.655
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.592
CHEMBL1293266 Nucleotide-binding oligomerization domain-containing protein 2 Homo sapiens 0.555
CHEMBL1293222 Nucleotide-binding oligomerization domain-containing protein 1 Homo sapiens 0.498
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.476
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.427
CHEMBL3423 Methionine aminopeptidase Escherichia coli K-12 0.398

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
255.3 254.9772 1.58 3 144.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 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 0.66

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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