Detailed information for compound 1014599

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.92 | Formula: C24H15ClN4OS
  • H donors: 0 H acceptors: 3 LogP: 5.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)/C=C/c1nc2ccccc2c(=O)n1c1nnc(s1)c1ccccc1
  • InChi: 1S/C24H15ClN4OS/c25-18-13-10-16(11-14-18)12-15-21-26-20-9-5-4-8-19(20)23(30)29(21)24-28-27-22(31-24)17-6-2-1-3-7-17/h1-15H/b15-12+
  • InChiKey: DTVJZNGYIHSZCI-NTCAYCPXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.1113 0.1092
Loa Loa (eye worm) hypothetical protein 0.0076 0.1984 0.1984
Brugia malayi PHD-finger family protein 0.0032 0.0128 0.0104
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.1113 0.1113
Echinococcus multilocularis tar DNA binding protein 0.007 0.1756 0.1736
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0134 0.4478 0.5
Brugia malayi Bromodomain containing protein 0.0032 0.0128 0.0104
Plasmodium falciparum phd finger protein, putative 0.0032 0.0128 0.5
Brugia malayi RNA recognition motif domain containing protein 0.007 0.1756 0.1736
Echinococcus granulosus tar DNA binding protein 0.007 0.1756 0.1736
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.1606 0.1606
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.1756 0.1756
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1631 0.2369
Echinococcus multilocularis peregrin 0.0032 0.0128 0.0104
Echinococcus granulosus jumonji domain containing protein 0.0045 0.0671 0.0649
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1631 0.2369
Echinococcus multilocularis survival motor neuron protein 1 0.0263 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.042 0.0584
Onchocerca volvulus Dual oxidase homolog 0.021 0.7723 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0039 0.042 0.0397
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1631 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0362 0.0339
Loa Loa (eye worm) hypothetical protein 0.0038 0.0362 0.0362
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0134 0.4478 0.5
Echinococcus multilocularis PHD finger protein rhinoceros 0.0032 0.0128 0.0104
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0134 0.4478 0.5
Brugia malayi RNA binding protein 0.007 0.1756 0.1736
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0032 0.0128 0.0153
Brugia malayi TAR-binding protein 0.007 0.1756 0.1736
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0128 0.5
Treponema pallidum hypothetical protein 0.0038 0.0378 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.1631 1
Leishmania major ferric reductase, putative 0.0134 0.4478 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0023 0.0023
Schistosoma mansoni tar DNA-binding protein 0.007 0.1756 0.2553
Brugia malayi jmjC domain containing protein 0.0039 0.042 0.0397
Onchocerca volvulus Alhambra homolog 0.0032 0.0128 0.0135
Loa Loa (eye worm) hypothetical protein 0.0032 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0056 0.1119 0.1119
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.1631 0.1611
Entamoeba histolytica hypothetical protein 0.0038 0.0378 0.5
Brugia malayi Blistered cuticle protein 3 0.021 0.7723 0.7717
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.1631 0.1611
Loa Loa (eye worm) hypothetical protein 0.0055 0.1113 0.1113
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.1113 0.1092
Schistosoma mansoni hypothetical protein 0.0032 0.0128 0.0153
Loa Loa (eye worm) hypothetical protein 0.0263 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1631 0.5
Loa Loa (eye worm) TAR-binding protein 0.007 0.1756 0.1756
Schistosoma mansoni tar DNA-binding protein 0.007 0.1756 0.2553
Echinococcus granulosus peregrin 0.0032 0.0128 0.0104
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.042 0.042
Giardia lamblia PHD finger protein 15 0.0032 0.0128 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.0362 0.0499
Loa Loa (eye worm) blistered cuticle protein 3 0.021 0.7723 0.7723
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.042 0.0584
Schistosoma mansoni hypothetical protein 0.0188 0.6809 1
Echinococcus granulosus survival motor neuron protein 1 0.0263 1 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.1756 0.2553
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0106 0.3286 0.3271
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.1036 0.1015
Echinococcus multilocularis geminin 0.0188 0.6809 0.6801
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0106 0.3286 0.3271
Echinococcus multilocularis jumonji domain containing protein 0.0045 0.0671 0.0649
Schistosoma mansoni tar DNA-binding protein 0.007 0.1756 0.2553
Schistosoma mansoni hypothetical protein 0.0188 0.6809 1
Brugia malayi jmjC domain containing protein 0.0106 0.3286 0.3271
Onchocerca volvulus 0.0054 0.1036 0.1315
Echinococcus granulosus PHD finger protein rhinoceros 0.0032 0.0128 0.0104
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.042 0.0397
Schistosoma mansoni hypothetical protein 0.0054 0.1036 0.1492
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.1631 0.5
Loa Loa (eye worm) intermediate filament protein 0.003 0.0023 0.0023
Schistosoma mansoni survival motor neuron protein 0.0054 0.1036 0.1492
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1631 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0032 0.0128 0.0128
Schistosoma mansoni tar DNA-binding protein 0.007 0.1756 0.2553
Loa Loa (eye worm) hypothetical protein 0.003 0.0023 0.0023
Schistosoma mansoni jumonji domain containing protein 0.0084 0.2352 0.3431
Loa Loa (eye worm) RNA binding protein 0.007 0.1756 0.1756
Echinococcus granulosus geminin 0.0188 0.6809 0.6801

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 100 mg kg-1 Anticonvulsant activity in ip dosed mouse after 0.5 hrs by MES test ChEMBL. 18222569
Activity (functional) = 300 mg kg-1 Anticonvulsant activity in ip dosed mouse after 4 hrs by MES test ChEMBL. 18222569
Activity (functional) = 300 mg kg-1 Anticonvulsant activity in ip dosed mouse after 0.5 hrs by scPTZ test ChEMBL. 18222569
Activity (functional) = 300 mg kg-1 Anticonvulsant activity in ip dosed mouse after 4 hrs by scPTZ test ChEMBL. 18222569
Inhibition (ADMET) = 53 % Neurotoxicity in mouse assessed as decrease in locomotor activity at 100 mg/kg, ip after 1 hr relative to control ChEMBL. 18222569

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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