Detailed information for compound 572068

Basic information

Technical information
  • TDR Targets ID: 572068
  • Name: 3-bromo-1,2,4-trimethyl-5-nitro-benzene
  • MW: 244.085 | Formula: C9H10BrNO2
  • H donors: 0 H acceptors: 2 LogP: 3.54 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc([N+](=O)[O-])c(c(c1C)Br)C
  • InChi: 1S/C9H10BrNO2/c1-5-4-8(11(12)13)7(3)9(10)6(5)2/h4H,1-3H3
  • InChiKey: KPQBZJCFTJHRJU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-bromo-1,2,4-trimethyl-5-nitrobenzene
  • N-(3-bromo-2,4,5-trimethylphenyl)-N-oxidohydroxylamine
  • 3-bromo-N-hydroxy-2,4,5-trimethylbenzeneamine oxide
  • N-(3-bromo-2,4,5-trimethyl-phenyl)-N-oxido-hydroxylamine
  • 3-bromo-N-hydroxy-2,4,5-trimethyl-benzeneamine oxide
  • 18087-51-9
  • (3-bromo-2,4,5-trimethylphenyl)(hydroxy)azane oxide
  • NCGC00014629
  • NSC271928
  • NCI271928
  • NSC-271928
  • NCIStruc1_000675
  • NCI60_002221
  • NCIStruc2_000778

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0037 0.1513 0.2346
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0645 0.6937
Schistosoma mansoni troponin t invertebrate 0.0144 0.6451 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.093 0.093
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0134 0.0295
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.093 0.2046
Brugia malayi serine/threonine-protein kinase plk-2 0.0103 0.4543 0.4543
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0595 0.0595
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.215 0.4572
Toxoplasma gondii propionate-CoA ligase 0.0007 0.0134 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1513 0.1513
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0134 0.1442
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.093 1
Loa Loa (eye worm) hypothetical protein 0.0222 1 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0134 0.1442
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0134 0.1442
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0134 0.0134
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0007 0.0134 0.0162
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.093 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0134 0.1442
Brugia malayi Troponin I 0.0116 0.5162 0.5162
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.215 0.4572
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.093 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4543 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.1513 0.1513
Brugia malayi Troponin T 0.0069 0.2982 0.2982
Echinococcus granulosus GPCR family 2 0.0017 0.0595 0.0718
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0134 0.1442
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0007 0.0134 0.1442
Loa Loa (eye worm) troponin 0.0069 0.2982 0.2982
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0134 0.1442
Loa Loa (eye worm) hypothetical protein 0.0116 0.5162 0.5162
Loa Loa (eye worm) hypothetical protein 0.0007 0.0134 0.0134
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0599 0.6443
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4543 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0595 0.0718
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0007 0.0134 0.1442
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0134 0.1442
Loa Loa (eye worm) hypothetical protein 0.0018 0.0645 0.0645
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0007 0.0134 0.1442
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.4543 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0645 0.0645
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0.0134 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0103 0.4543 1
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0.0134 0.0295
Loa Loa (eye worm) troponin I 0.0116 0.5162 0.5162
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0645 0.5
Brugia malayi Troponin T 0.0069 0.2982 0.2982
Schistosoma mansoni hypothetical protein 0.0017 0.0595 0.0922
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0599 0.6443
Loa Loa (eye worm) hypothetical protein 0.0069 0.2982 0.2982
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4543 1
Mycobacterium leprae POSSIBLE O-SUCCINYLBENZOIC ACID--CoA LIGASE MENE (OSB-CoA SYNTHETASE) (O-SUCCINYLBENZOATE-CoA SYNTHASE) 0.0007 0.0134 0.1442
Mycobacterium tuberculosis PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0006 0.0088 0.0948
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0134 0.1442
Echinococcus multilocularis oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22 0.0144 0.6451 0.7782
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0.0134 0.0295
Brugia malayi AMP-binding enzyme family protein 0.0024 0.093 0.093
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.093 1
Leishmania major acetyl-CoA synthetase, putative 0.0007 0.0134 0.0295
Brugia malayi Troponin T 0.0069 0.2982 0.2982
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0645 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0134 0.1442
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.4543 0.7043
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.093 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0645 0.0645
Brugia malayi Troponin family protein 0.0116 0.5162 0.5162
Schistosoma mansoni acetyl-CoA synthetase 0.0007 0.0134 0.0208
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0134 0.0295
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0144 0.6451 1
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0007 0.0134 0.1442
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.093 1
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0134 0.0134
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0134 0.0295
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0134 0.1442
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0.0134 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.2305 0.2305
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0134 0.1442
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4543 1
Echinococcus granulosus oncosphere protein Tso22e 0.0144 0.6451 0.7782
Loa Loa (eye worm) hypothetical protein 0.0024 0.093 0.093
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.093 0.2046
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0134 0.1442
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0184 0.829 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0134 0.0134
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.093 0.1805
Loa Loa (eye worm) hypothetical protein 0.0007 0.0134 0.0134
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4543 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.093 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0134 0.1442
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0.0134 0.0295
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0595 0.0718
Loa Loa (eye worm) hypothetical protein 0.0024 0.093 0.093
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.4543 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0595 0.0595
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.093 1
Schistosoma mansoni troponin I 0.0116 0.5162 0.8002
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0007 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0017 0.0595 0.0595
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.093 0.1805
Brugia malayi AMP-binding enzyme family protein 0.0024 0.093 0.093
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0007 0.0134 0.0134
Echinococcus multilocularis GPCR, family 2 0.0017 0.0595 0.0718
Mycobacterium ulcerans acetyl-CoA synthetase 0.0007 0.0134 0.1442
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.2305 0.2305
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0184 0.829 1
Mycobacterium ulcerans O-succinylbenzoic acid--CoA ligase 0.0007 0.0134 0.1442
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0134 0.1442
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0134 0.0134
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.093 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0645 0.0645
Mycobacterium ulcerans hypothetical protein 0.0024 0.093 1
Onchocerca volvulus 0.0024 0.093 0.126
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0599 0.6443
Brugia malayi hypothetical protein 0.0069 0.2982 0.2982
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0103 0.4543 0.4543
Schistosoma mansoni hypothetical protein 0.0116 0.5162 0.8002
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0069 0.2982 0.4509
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0134 0.1442
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0134 0.1442
Schistosoma mansoni hypothetical protein 0.0017 0.0595 0.0922
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.093 0.1805
Schistosoma mansoni hypothetical protein 0.0017 0.0595 0.0922
Mycobacterium leprae POSSIBLE FATTY-ACID-CoA LIGASE FADD10 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0007 0.0134 0.1442
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0134 0.1442
Onchocerca volvulus Serine\/threonine kinase homolog 0.0103 0.4543 0.698
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0645 1
Giardia lamblia Kinase, PLK 0.0103 0.4543 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4543 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4543 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0645 0.0645
Schistosoma mansoni hypothetical protein 0.0017 0.0595 0.0922
Echinococcus multilocularis troponin i 0.0116 0.5162 0.6227
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0007 0.0134 0.1442
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.093 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.093 0.2046
Schistosoma mansoni troponin I 0.0116 0.5162 0.8002
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0599 0.6443
Onchocerca volvulus Troponin I homolog 0.0116 0.5162 0.796
Schistosoma mansoni troponin I 0.0116 0.5162 0.8002
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0007 0.0134 0.1442
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0134 0.1442
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0007 0.0134 0.1442
Mycobacterium ulcerans acyl-CoA synthetase 0.0007 0.0134 0.1442
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0595 0.0595
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0007 0.0134 0.1442
Loa Loa (eye worm) hypothetical protein 0.0024 0.093 0.093
Schistosoma mansoni troponin I 0.0116 0.5162 0.8002
Loa Loa (eye worm) hypothetical protein 0.0116 0.5162 0.5162
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.093 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0103 0.4543 0.5481
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0103 0.4543 0.5481
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0007 0.0134 0.0162
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0103 0.4543 1
Loa Loa (eye worm) troponin T 0.0069 0.2982 0.2982
Echinococcus granulosus troponin i 0.0116 0.5162 0.6227
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0134 0.0134
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0645 0.6937
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0134 0.0134
Trypanosoma brucei polo-like protein kinase 0.0103 0.4543 1
Schistosoma mansoni kinase 0.0052 0.2212 0.343
Leishmania major acetyl-CoA synthetase, putative 0.0007 0.0134 0.0295
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0134 0.0295
Loa Loa (eye worm) oxidoreductase 0.0007 0.0134 0.0134

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -4.206 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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