Detailed information for compound 171038

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 719.375 | Formula: C39H45ClN3O4S2-
  • H donors: 4 H acceptors: 4 LogP: 6.2 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSCC[C@H](C(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NCc1ccccc1SC(c1ccccc1)c1ccccc1.[Cl-]
  • InChi: 1S/C39H45N3O4S2.ClH/c1-27(2)35(38(44)42-33(25-28-15-7-4-8-16-28)37(43)41-32(39(45)46)23-24-47-3)40-26-31-21-13-14-22-34(31)48-36(29-17-9-5-10-18-29)30-19-11-6-12-20-30;/h4-22,27,32-33,35-36,40H,23-26H2,1-3H3,(H,41,43)(H,42,44)(H,45,46);1H/p-1/t32-,33-,35-;/m0./s1
  • InChiKey: ULLVDYVDRSDZSQ-SZKYPABLSA-M  


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
Schistosoma mansoni cell adhesion molecule 0.0033 0.0011 0.0011
Loa Loa (eye worm) hypothetical protein 0.0035 0.0013 0.0002
Brugia malayi Protein kinase domain containing protein 0.0105 0.009 0.0087
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.0304 1
Echinococcus granulosus aurora kinase A 0.0121 0.0107 0.0107
Echinococcus multilocularis aurora kinase A 0.0121 0.0107 0.0107
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0114 0.01 0.01
Loa Loa (eye worm) AUR protein kinase 0.0121 0.0107 0.0096
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.9177 1 1
Plasmodium vivax glutathione reductase, putative 0.0086 0.0069 0.6131
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0399 0.0411 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0196 0.0189 0.0479
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0744 0.0788 0.0788
Giardia lamblia Fructose-bisphosphate aldolase 0.0302 0.0304 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0196 0.0189 0.0479
Toxoplasma gondii thioredoxin reductase 0.0086 0.0069 0.3798
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0121 0.0107 0.0107
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0147 0.0136 0.0339
Trichomonas vaginalis AGC family protein kinase 0.0121 0.0107 0.337
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0196 0.0189 0.0479
Echinococcus multilocularis 0.0099 0.0083 0.0083
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0031 0.002
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0744 0.0788 0.0788
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0044 0.0023 0.0012
Entamoeba histolytica protein kinase domain containing protein 0.0121 0.0107 0.0373
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0046 0.0046
Mycobacterium tuberculosis RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)]. 0.3212 0.3484 0.9171
Entamoeba histolytica protein kinase, putative 0.0121 0.0107 0.0373
Brugia malayi MH2 domain containing protein 0.0245 0.0242 0.024
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0121 0.0107 0.0373
Brugia malayi Immunoglobulin I-set domain containing protein 0.0033 0.0011 0.0008
Brugia malayi serine/threonine protein kinase 6 0.0121 0.0107 0.0105
Echinococcus granulosus thioredoxin glutathione reductase 0.0087 0.0069 0.0069
Brugia malayi RNA binding protein 0.0065 0.0046 0.0043
Schistosoma mansoni microtubule-associated protein tau 0.0697 0.0736 0.0736
Brugia malayi hypothetical protein 0.0114 0.01 0.0097
Mycobacterium tuberculosis Probable oxidoreductase 0.0218 0.0213 0.0543
Mycobacterium ulcerans recombinase A 0.0111 0.0096 0.2211
Treponema pallidum replicative DNA helicase (dnaB) 0.0399 0.0411 1
Brugia malayi Bromodomain containing protein 0.004 0.0018 0.0015
Brugia malayi Immunoglobulin I-set domain containing protein 0.0038 0.0016 0.0014
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0033 0.2597
Echinococcus multilocularis insulin receptor 0.0105 0.009 0.009
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0013 0.001
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0196 0.0189 0.0479
Echinococcus multilocularis epidermal growth factor receptor 0.0175 0.0166 0.0166
Echinococcus granulosus epidermal growth factor receptor 0.0175 0.0166 0.0166
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0033 0.0875
Trichomonas vaginalis AGC family protein kinase 0.0121 0.0107 0.337
Giardia lamblia Kinase, CMGC MAPK 0.0054 0.0033 0.0875
Echinococcus granulosus twitchin 0.0035 0.0013 0.0013
Loa Loa (eye worm) twinkle helicase 0.0114 0.0099 0.0088
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0033 0.0011 0.0011
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0054 0.0033 0.2597
Echinococcus multilocularis thioredoxin glutathione reductase 0.0087 0.0069 0.0069
Loa Loa (eye worm) glutathione reductase 0.0086 0.0069 0.0058
Plasmodium vivax thioredoxin reductase, putative 0.0086 0.0069 0.6131
Schistosoma mansoni transcription factor LCR-F1 0.0114 0.01 0.01
Schistosoma mansoni tyrosine kinase 0.0105 0.009 0.009
Echinococcus granulosus insulin receptor 0.0105 0.009 0.009
Echinococcus granulosus neuroglian 0.0033 0.0011 0.0011
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0031 0.0028
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0121 0.0107 0.0373
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.9177 1 1
Trichomonas vaginalis AGC family protein kinase 0.0121 0.0107 0.337
Trypanosoma cruzi DNA repair protein, putative 0.0034 0.0012 0.0491
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.0033 0.0022
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0054 0.0033 0.2597
Leishmania major protein kinase, putative 0.0121 0.0107 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.0304 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.0304 1
Schistosoma mansoni hypothetical protein 0.9177 1 1
Schistosoma mansoni vesicular amine transporter 0.0033 0.0011 0.0011
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0744 0.0788 0.0785
Schistosoma mansoni bromodomain containing protein 0.0065 0.0046 0.0046
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0175 0.0166 0.0166
Mycobacterium tuberculosis Probable reductase 0.0196 0.0189 0.0479
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.0304 1
Echinococcus multilocularis Immunoglobulin 0.0033 0.0011 0.0011
Schistosoma mansoni protein kinase 0.0121 0.0107 0.0107
Schistosoma mansoni tyrosine kinase 0.017 0.016 0.016
Onchocerca volvulus 0.0154 0.0143 0.5
Toxoplasma gondii catalase 0.0178 0.0169 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0046 0.0035
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0218 0.0213 0.0543
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.0304 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0744 0.0788 0.0788
Schistosoma mansoni serine/threonine protein kinase 0.0121 0.0107 0.0107
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0105 0.009 0.009
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0046 0.0046
Entamoeba histolytica protein kinase , putative 0.0121 0.0107 0.0373
Brugia malayi glutathione reductase 0.0086 0.0069 0.0066
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.0033 0.0033
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0302 0.0304 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0054 0.0033 0.2597
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0033 0.0875
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0054 0.0033 0.2597
Schistosoma mansoni tyrosine kinase 0.017 0.016 0.016
Brugia malayi MAP kinase sur-1 0.0054 0.0033 0.003
Trypanosoma cruzi trypanothione reductase, putative 0.0086 0.0069 0.6131
Brugia malayi Fibronectin type III domain containing protein 0.0033 0.0011 0.0008
Brugia malayi serine/threonine kinase 12 0.0121 0.0107 0.0105
Trypanosoma cruzi aurora B kinase, putative 0.0121 0.0107 1
Echinococcus multilocularis roundabout 2 0.0033 0.0011 0.0011
Schistosoma mansoni hypothetical protein 0.9177 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.003 0.0007 0.0004
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.35 0.3798 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0218 0.0213 0.0543
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0015 0.0015
Brugia malayi Thioredoxin reductase 0.0086 0.0069 0.0066
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0744 0.0788 0.0778
Trypanosoma brucei recA bacterial DNA recombination protein, putative 0.0034 0.0012 0.0491
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0086 0.0069 0.0162
Leishmania major trypanothione reductase 0.0086 0.0069 0.6131
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0121 0.0107 0.0107
Plasmodium falciparum glutathione reductase 0.0086 0.0069 0.6131
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.0033 0.0033
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.9177 1 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0196 0.0189 0.0796
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0033 0.0011 0.0011
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0033 0.2597
Echinococcus granulosus tar DNA binding protein 0.0065 0.0046 0.0046
Loa Loa (eye worm) TK/INSR protein kinase 0.0105 0.009 0.0079
Schistosoma mansoni tyrosine kinase 0.0175 0.0166 0.0166
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0046 0.0043
Loa Loa (eye worm) TK/EGFR protein kinase 0.0323 0.0327 0.0317
Trypanosoma brucei trypanothione reductase 0.0086 0.0069 0.6131
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0114 0.01 0.01
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0105 0.009 0.009
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.0304 1
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0033 0.0033
Loa Loa (eye worm) RNA binding protein 0.0065 0.0046 0.0035
Trypanosoma cruzi DNA repair protein, putative 0.0034 0.0012 0.0491
Brugia malayi Furin-like cysteine rich region family protein 0.0323 0.0327 0.0325
Schistosoma mansoni hypothetical protein 0.0114 0.01 0.01
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0033 0.0011 0.0011
Chlamydia trachomatis replicative DNA helicase 0.0399 0.0411 1
Chlamydia trachomatis recombinase RecA 0.0111 0.0096 0.2211
Echinococcus granulosus roundabout 2 0.0033 0.0011 0.0011
Wolbachia endosymbiont of Brugia malayi recombinase A 0.0111 0.0096 0.2211
Echinococcus multilocularis neuroglian 0.0033 0.0011 0.0011
Brugia malayi hypothetical protein 0.0154 0.0143 0.014
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0121 0.0107 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.003 0.0007 0.0007
Schistosoma mansoni Replicative DNA helicase 0.0399 0.0411 0.0411
Schistosoma mansoni tyrosine kinase 0.0175 0.0166 0.0166
Plasmodium falciparum thioredoxin reductase 0.0086 0.0069 0.6131
Echinococcus granulosus epidermal growth factor receptor 0.0323 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.0073 0.0054 0.0044
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0302 0.0304 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0121 0.0107 0.0373
Loa Loa (eye worm) MH2 domain-containing protein 0.0245 0.0242 0.0231
Trypanosoma brucei protein kinase, putative 0.0054 0.0033 0.2597
Mycobacterium leprae Conserved hypothetical protein 0.1177 0.126 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0021 0.001
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0033 0.0875
Echinococcus multilocularis microtubule associated protein 2 0.0697 0.0736 0.0736
Mycobacterium ulcerans catalase 0.005 0.0029 0.0549
Schistosoma mansoni tyrosine kinase 0.0105 0.009 0.009
Echinococcus multilocularis Immunoglobulin 0.0033 0.0011 0.0011
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0031 0.0028
Giardia lamblia Aurora kinase 0.0121 0.0107 0.337
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0033 0.0875
Schistosoma mansoni hypothetical protein 0.0035 0.0013 0.0013
Schistosoma mansoni nephrin 0.0033 0.0011 0.0011
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.0399 0.0411 0.27
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0046 0.0046
Schistosoma mansoni tyrosine kinase 0.017 0.016 0.016
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.0033 0.1609
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0046 0.0046
Brugia malayi serine/threonine-protein kinase 6 0.0121 0.0107 0.0105
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0062 0.0042 0.0042
Echinococcus granulosus Immunoglobulin 0.0033 0.0011 0.0011
Loa Loa (eye worm) hypothetical protein 0.0154 0.0143 0.0132
Trichomonas vaginalis AGC family protein kinase 0.0121 0.0107 0.337
Schistosoma mansoni tyrosine kinase 0.0323 0.0327 0.0327
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0147 0.0136 0.3186
Loa Loa (eye worm) transcription factor SMAD2 0.0245 0.0242 0.0231
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0046 0.0035
Echinococcus multilocularis epidermal growth factor receptor 0.0323 0.0327 0.0327
Entamoeba histolytica protein kinase, putative 0.0121 0.0107 0.0373
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.0033 0.0033
Plasmodium falciparum serine/threonine protein kinase, putative 0.0121 0.0107 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0819 0.087 0.087
Echinococcus granulosus microtubule associated protein 2 0.0697 0.0736 0.0736
Mycobacterium ulcerans catalase KatE 0.0178 0.0169 0.4007
Loa Loa (eye worm) AUR protein kinase 0.0121 0.0107 0.0096
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0062 0.0042 0.0042
Trypanosoma brucei aurora B kinase 0.0121 0.0107 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0196 0.0189 0.0479
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0046 0.0046
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.0304 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0218 0.0213 0.1001
Brugia malayi hypothetical protein 0.0033 0.0011 0.0008
Toxoplasma gondii aurora kinase 0.0121 0.0107 0.6195
Loa Loa (eye worm) hypothetical protein 0.0051 0.0031 0.002
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0033 0.0011 0.0011
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0054 0.0033 0.2597
Brugia malayi Bromodomain containing protein 0.0077 0.0059 0.0057
Loa Loa (eye worm) AUR protein kinase 0.0121 0.0107 0.0096
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0399 0.0411 1
Brugia malayi TAR-binding protein 0.0065 0.0046 0.0043
Treponema pallidum recombinase A 0.0111 0.0096 0.2211
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.0304 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0038 0.0016 0.0005
Treponema pallidum fructose-bisphosphate aldolase 0.0302 0.0304 0.7366
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0046 0.0046
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.003 0.0007 0.0007
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.004 0.0018 0.0007
Echinococcus granulosus defective proboscis extension response 0.0033 0.0011 0.0011
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.003 0.0007 0.0007
Loa Loa (eye worm) thioredoxin reductase 0.0086 0.0069 0.0058
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0147 0.0136 0.0338

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) ~ 100 uM Inhibition of farnesyl transferase 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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