Detailed information for compound 943716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.032 | Formula: C28H24ClFN4O2S
  • H donors: 2 H acceptors: 2 LogP: 4.74 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1ccc(cc1)C1CN([C@@]2([C@@]31NC(=S)N(C3=O)c1ccc(c(c1)Cl)F)C(=O)Nc1c2cccc1)C
  • InChi: 1S/C28H24ClFN4O2S/c1-3-16-8-10-17(11-9-16)20-15-33(2)28(19-6-4-5-7-23(19)31-24(28)35)27(20)25(36)34(26(37)32-27)18-12-13-22(30)21(29)14-18/h4-14,20H,3,15H2,1-2H3,(H,31,35)(H,32,37)/t20?,27-,28+/m0/s1
  • InChiKey: UMSISADIOBLBTF-MDVVCPKYSA-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
Plasmodium falciparum thioredoxin 3 0.0239 0.4487 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0087 0.1385 0.1376
Schistosoma mansoni inositol monophosphatase 0.004 0.0439 0.0429
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0137 0.0127
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0087 0.1385 0.1376
Leishmania major iron superoxide dismutase, putative 0.0074 0.1132 1
Leishmania major superoxide dismutase, putative 0.0042 0.0479 0.0579
Schistosoma mansoni superoxide dismutase [mn] 0.0074 0.1132 0.1123
Schistosoma mansoni hypothetical protein 0.0035 0.0329 0.0319
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0439 0.0372
Trypanosoma cruzi superoxide dismutase, putative 0.0042 0.0479 0.4231
Onchocerca volvulus 0.0087 0.1385 0.1376
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.0074 0.1132 0.1123
Schistosoma mansoni sodium/chloride dependent transporter 0.0087 0.1385 0.1376
Trichomonas vaginalis set domain proteins, putative 0.0257 0.4852 1
Onchocerca volvulus 0.0048 0.0594 0.0584
Trypanosoma cruzi superoxide dismutase, putative 0.0042 0.0479 0.4231
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0114 0.1937 0.1929
Trypanosoma cruzi iron superoxide dismutase, putative 0.0074 0.1132 1
Trypanosoma cruzi iron superoxide dismutase, putative 0.0074 0.1132 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0087 0.1385 0.1376
Schistosoma mansoni sodium/chloride dependent transporter 0.0087 0.1385 0.1376
Trypanosoma cruzi iron superoxide dismutase, putative 0.0051 0.0653 0.5769
Brugia malayi Pre-SET motif family protein 0.0032 0.0282 0.0272
Loa Loa (eye worm) hypothetical protein 0.0048 0.0594 0.0584
Leishmania major iron superoxide dismutase, putative 0.0074 0.1132 1
Plasmodium falciparum amino acid transporter, putative 0.0087 0.1385 0.3071
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0087 0.1385 0.1376
Toxoplasma gondii hypothetical protein 0.0087 0.1385 0.2622
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0439 0.3877
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0439 0.0429
Loa Loa (eye worm) inositol-1 0.004 0.0439 0.0429
Entamoeba histolytica iron-containing superoxide dismutase 0.0074 0.1132 1
Toxoplasma gondii superoxide dismutase 0.0074 0.1132 0.202
Loa Loa (eye worm) hypothetical protein 0.0087 0.1385 0.1376
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0087 0.1385 0.1376
Schistosoma mansoni sodium/chloride dependent transporter 0.0511 1 1
Plasmodium falciparum superoxide dismutase [Fe] 0.0042 0.0479 0.1047
Loa Loa (eye worm) serotonin transporter b 0.0511 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0087 0.1385 0.1376
Onchocerca volvulus 0.0257 0.4852 0.4846
Trypanosoma brucei superoxide dismutase, putative 0.0042 0.0479 0.4231
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0439 0.0429
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0282 0.0272
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0439 0.3877
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0087 0.1385 0.1376
Trichomonas vaginalis iron superoxide dismutase A, putative 0.0074 0.1132 0.157
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0087 0.1385 0.2622
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0074 0.1132 0.157
Plasmodium vivax superoxide dismutase [Fe], putative 0.0042 0.0479 0.1047
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0087 0.1385 0.1376
Echinococcus granulosus tumor protein p63 0.0326 0.6253 0.6249
Loa Loa (eye worm) hypothetical protein 0.0087 0.1385 0.1376
Schistosoma mansoni inositol monophosphatase 0.004 0.0439 0.0429
Loa Loa (eye worm) norepinephrine transporter 0.0511 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0087 0.1385 0.1376
Plasmodium vivax hypothetical protein, conserved 0.0087 0.1385 0.3071
Brugia malayi Cytochrome P450 family protein 0.0025 0.0137 0.0127
Loa Loa (eye worm) hypothetical protein 0.0087 0.1385 0.1376
Mycobacterium ulcerans superoxide dismutase [Fe] SodA 0.0074 0.1132 1
Toxoplasma gondii superoxide dismutase SOD2 0.0074 0.1132 0.202
Echinococcus granulosus serotonin transporter 0.0511 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0087 0.1385 0.1376
Plasmodium vivax amine transporter, putative 0.0087 0.1385 0.3071
Echinococcus granulosus manganese superoxide dismutase 0.0074 0.1132 0.1123
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0114 0.1937 0.1929
Brugia malayi Pre-SET motif family protein 0.0226 0.4217 0.4211
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0087 0.1385 0.1376
Loa Loa (eye worm) hypothetical protein 0.0087 0.1385 0.1376
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0329 0.0319
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0087 0.1385 0.1376
Loa Loa (eye worm) solute carrier family 6 member 4 0.0511 1 1
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0074 0.1132 0.157
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0282 0.0272
Onchocerca volvulus 0.0328 0.6294 0.629
Plasmodium falciparum superoxide dismutase [Fe] 0.0074 0.1132 0.2505
Wolbachia endosymbiont of Brugia malayi superoxide dismutase, SodA 0.0074 0.1132 1
Trypanosoma brucei iron superoxide dismutase 0.0074 0.1132 1
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0087 0.1385 0.1376
Loa Loa (eye worm) hypothetical protein 0.0032 0.0282 0.0272
Toxoplasma gondii superoxide dismutase SOD3 0.0074 0.1132 0.202
Schistosoma mansoni lipoxygenase 0.008 0.1241 0.1232
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0439 0.3877
Onchocerca volvulus 0.0032 0.0282 0.0272
Trypanosoma brucei iron superoxide dismutase 0.0074 0.1132 1
Trypanosoma brucei iron superoxide dismutase C, mitochondrial 0.0042 0.0479 0.4231
Trichomonas vaginalis superoxide dismutase, putative 0.0074 0.1132 0.157
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0087 0.1385 0.2622
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.0051 0.0653 0.0643
Schistosoma mansoni sodium-dependent amino acid transporter 0.0087 0.1385 0.1376
Mycobacterium leprae Probable superoxide dismutase SodA 0.0074 0.1132 1
Mycobacterium tuberculosis Superoxide dismutase [FE] SodA 0.0074 0.1132 1
Trypanosoma cruzi superoxide dismutase, putative 0.0042 0.0479 0.4231
Echinococcus granulosus sodium and chloride dependent glycine 0.0087 0.1385 0.1376
Brugia malayi hypothetical protein 0.0035 0.0329 0.0319
Loa Loa (eye worm) hypothetical protein 0.0087 0.1385 0.1376
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0087 0.1385 0.1376
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0074 0.1132 0.157
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.0074 0.1132 0.1123
Plasmodium vivax SET domain protein, putative 0.0032 0.0282 0.0608
Brugia malayi hypothetical protein 0.0087 0.1385 0.1376
Onchocerca volvulus 0.0087 0.1385 0.1376
Trypanosoma cruzi iron superoxide dismutase A, mitochondrial 0.0074 0.1132 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0087 0.1385 0.1376
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0087 0.1385 0.1376
Trichomonas vaginalis superoxide dismutase [mn], putative 0.0074 0.1132 0.157
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0087 0.1385 0.2622
Echinococcus multilocularis manganese superoxide dismutase 0.0074 0.1132 0.1123
Leishmania major iron superoxide dismutase 0.0074 0.1132 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0511 1 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0087 0.1385 0.1376
Onchocerca volvulus 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1385 0.1376
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0087 0.1385 0.1376
Trypanosoma cruzi superoxide dismutase, putative 0.0042 0.0479 0.4231
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0282 0.0272
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0282 0.0272
Echinococcus multilocularis serotonin transporter 0.0511 1 1
Trypanosoma cruzi iron superoxide dismutase, putative 0.0074 0.1132 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0329 0.0319
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0226 0.4217 0.4211
Schistosoma mansoni lipoxygenase 0.0114 0.1937 0.1929
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0594 0.0584
Echinococcus multilocularis sodium and chloride dependent glycine 0.0087 0.1385 0.1376
Echinococcus granulosus sodium and chloride dependent glycine 0.0087 0.1385 0.1376
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0282 0.0272
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0258 0.0248
Brugia malayi Inositol-1 0.004 0.0439 0.0429
Brugia malayi hypothetical protein 0.0328 0.6294 0.629
Trypanosoma cruzi iron superoxide dismutase A, mitochondrial 0.0074 0.1132 1
Trichomonas vaginalis superoxide dismutase, putative 0.0074 0.1132 0.157
Leishmania major superoxide dismutase, putative 0.0042 0.0479 0.0579
Plasmodium vivax thioredoxin 3, putative 0.0239 0.4487 1
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0087 0.1385 0.1376
Plasmodium falciparum transporter, putative 0.0087 0.1385 0.3071
Onchocerca volvulus 0.0087 0.1385 0.1376
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0087 0.1385 0.1376
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0511 1 1
Toxoplasma gondii thioredoxin domain-containing protein 0.0239 0.4487 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0087 0.1385 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0282 0.0272
Loa Loa (eye worm) hypothetical protein 0.0074 0.1132 0.1123
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0087 0.1385 0.1376
Loa Loa (eye worm) hypothetical protein 0.0087 0.1385 0.1376
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0439 0.1363
Loa Loa (eye worm) hypothetical protein 0.0328 0.6294 0.629
Trypanosoma brucei iron superoxide dismutase A, mitochondrial 0.0074 0.1132 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0329 0.0319
Toxoplasma gondii hypothetical protein 0.0087 0.1385 0.2622
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0282 0.0272
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0087 0.1385 0.1376
Plasmodium vivax superoxide dismutase [Fe], putative 0.0074 0.1132 0.2505
Brugia malayi Superoxide dismutase, mitochondrial precursor, putative 0.0074 0.1132 0.1123
Echinococcus multilocularis tumor protein p63 0.0326 0.6253 0.6249

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 18.96 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 25479770
IC50 (functional) = 33.87 uM Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 25479770

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25479770

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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