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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL472565
CHEMBL472565
Compound Name DINITOLMIDE
ChEMBL Synonyms Dinitolmide | Dinitrotoluamide | Methyldinitrobenzamide
Max Phase 0
Trade Names
Molecular Formula C8H7N3O5

Additional synonyms for CHEMBL472565 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N
Standard InChI InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/ ...
Download InChI
Standard InChI Key ZEFNOZRLAWVAQF-UHFFFAOYSA-N

Molecule Features

CHEMBL472565 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 7 structural alerts for CHEMBL472565. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL472565

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 CHEMBL472565. 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
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 1.000
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.993
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.986
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.979
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.971
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.930
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.928
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.908
CHEMBL2392 DNA polymerase beta Homo sapiens 0.822
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.770
CHEMBL5514 Huntingtin Homo sapiens 0.709
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.596
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.581
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.549
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.536
CHEMBL3004 Multidrug resistance-associated protein 1 Homo sapiens 0.353
CHEMBL2577 Sodium/hydrogen exchanger 1 Rattus norvegicus 0.351
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.317
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 0.227



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.999
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.988
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.986
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.985
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.981
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.967
CHEMBL5514 Huntingtin Homo sapiens 0.966
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.911
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.906
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.877
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.872
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.854
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.853
CHEMBL4143 Calpain 2 Sus scrofa 0.626
CHEMBL2392 DNA polymerase beta Homo sapiens 0.594
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.461
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.454
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.409
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.402
CHEMBL3201 Aryl hydrocarbon receptor Homo sapiens 0.397

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
225.2 225.0386 1.11 3 134.72 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.74 - .66 .66 1 16 0.61

Compound Cross References

ChemSpider ChemSpider:ZEFNOZRLAWVAQF-UHFFFAOYSA-N
PubChem SID: 144204927 SID: 170465727 SID: 89854490
Wikipedia Zoalene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL472565



ACToR 148-01-6
eMolecules 499238
FDA SRS AOX68RY4TV
Human Metabolome Database HMDB32558
IBM Patent System E31FD48F0C3AECFA5A4846DA5634A3FE
IBM Patents EP0977725A1 WO2002047473A2 US20020120402 WO2001034187A2 US20060041413 US3968228 EP1994822A1 EP1005364A1 WO2004024151A1 US20080131463 US5053432 US20020061314 US4486439 US5175319 US20060041419 WO1999008704A1 US6306385 US20060041408 US6762175 WO2002070682A2 US4504471 US20070113791 US4073791 US20080154568 US20010006962 WO2005074954A1 US4287201 US20060283393 US4130661 US4006143 EP0828487B1 US6391618 US4044133 EP1994822B1 US20070026493 US20070148186 US3957997 US20080183453 US7296537 US4485117 US7827015 EP1713491A1 US3991185 US20060036419 US20060041412 EP0035393A1 WO2002070683A2 EP1351566A2 EP1351566B1 US6681717 US20050126500 WO1998032718A1 US6863023 US4083984 EP0077551A2 US3976786 EP0104630A2 US20080234995 US20080154569 US4053602 US5876780 EP0977725B1 US4079069 US5472612 WO1994024886A1 US20030235569 US20030153544 US20080189085 US4173631 US20040098209 US20070087021 US5646135 US5834473 EP2208415A1 EP1563842A1 US20040063677 EP0449975B1
Mcule MCULE-1522724975
MolPort MolPort-001-526-950
PubChem 3092
PubChem: Thomson Pharma 14969900
Selleck dinitolmide-zoalene
SureChEMBL SCHEMBL43712
ZINC ZINC02040950

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