Detailed information for compound 1253873

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.958 | Formula: C25H25ClN6O2
  • H donors: 2 H acceptors: 4 LogP: 4.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(C)c(c(c1)C)Oc1nc(ncc1Cl)NC1CCN(CC1)c1cccc(c1)C(=O)N
  • InChi: 1S/C25H25ClN6O2/c1-15-10-17(13-27)11-16(2)22(15)34-24-21(26)14-29-25(31-24)30-19-6-8-32(9-7-19)20-5-3-4-18(12-20)23(28)33/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,28,33)(H,29,30,31)
  • InChiKey: GHQLRJSTAXRERC-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 245 aa 25.7 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 226 aa 24.3 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Candida albicans polyprotein of retrotransposon Tca8 Reverse transcriptase   259 aa 238 aa 26.5 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 222 aa 22.5 %
Trypanosoma congolense Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative Reverse transcriptase   259 aa 237 aa 29.1 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 208 aa 26.4 %
Candida albicans ReverseTranscriptase similar to fruit fly Tom element Reverse transcriptase   259 aa 244 aa 27.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0077 0.0197
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0099 0.0498 0.1014
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.0093 0.1016
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0046 0.0162 0.5168
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0533 0.3263 1
Onchocerca volvulus 0.0533 0.3263 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0046 0.0162 0.5168
Loa Loa (eye worm) hypothetical protein 0.0098 0.0489 0.1464
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.036 0.0683
Echinococcus granulosus Niemann Pick C1 protein 0.014 0.0756 0.1635
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.0093 0.1698
Leishmania major 4-coumarate:coa ligase-like protein 0.0046 0.0162 0.5114
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0093 0.0041
Loa Loa (eye worm) hypothetical protein 0.0306 0.1813 0.5539
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.036 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0093 1
Onchocerca volvulus 0.0227 0.1315 0.4031
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.036 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0228
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.019 0.6842
Loa Loa (eye worm) hypothetical protein 0.0036 0.0093 0.0249
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.036 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0162 0.0459
Loa Loa (eye worm) hypothetical protein 0.0227 0.1315 0.4008
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0228
Entamoeba histolytica hypothetical protein 0.0035 0.0087 0.1568
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0195 0.0562
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.036 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0093 0.0062
Loa Loa (eye worm) hypothetical protein 0.0033 0.0077 0.0197
Brugia malayi AMP-binding enzyme family protein 0.0046 0.0162 0.0267
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0093 0.0062
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0133 0.0135
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.036 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.036 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0087 0.1568
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0093 0.0041
Echinococcus granulosus Niemann Pick C1 protein 0.0098 0.0489 0.0991
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0035 0.0087 0.0718
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0306 0.1813 0.545
Loa Loa (eye worm) hypothetical protein 0.0046 0.0162 0.0459
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0602 0.1812
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0046 0.0162 0.2999
Onchocerca volvulus 0.0533 0.3263 1
Schistosoma mansoni hypothetical protein 0.004 0.0123 0.0112
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0133 0.0135
Echinococcus multilocularis protein dispatched 1 0.0048 0.0171 0.0139
Onchocerca volvulus 0.0533 0.3263 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.019 0.0158
Loa Loa (eye worm) hypothetical protein 0.0306 0.1813 0.5539
Mycobacterium ulcerans acyl-CoA synthetase 0.0046 0.0162 0.2999
Onchocerca volvulus 0.0306 0.1813 0.5557
Loa Loa (eye worm) hypothetical protein 0.0097 0.0483 0.1449
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0243 0.04
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.019 0.6842
Onchocerca volvulus 0.0533 0.3263 1
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0077 0.0235
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.036 1
Echinococcus multilocularis pyruvate kinase 0.0033 0.0077 0.0045
Mycobacterium ulcerans hypothetical protein 0.0046 0.0162 0.2999
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.0093 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0098 0.0489 1
Plasmodium falciparum pyruvate kinase 0.0033 0.0077 0.1252
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0077 0.0197
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0093 0.0137
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.036 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0093 0.0041
Entamoeba histolytica acyl-coA synthetase, putative 0.0046 0.0162 0.3131
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0133 0.037
Loa Loa (eye worm) hypothetical protein 0.0533 0.3263 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0046 0.0162 0.2999
Plasmodium vivax pyruvate kinase, putative 0.0033 0.0077 0.1252
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0046 0.0162 0.2999
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0306 0.1813 0.5539
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0093 0.0199
Brugia malayi hypothetical protein 0.0035 0.0087 0.0034
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0078 0.036 0.0683
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0243 0.5864
Echinococcus multilocularis Niemann Pick C1 protein 0.0098 0.0489 0.0458
Schistosoma mansoni patched 1 0.0042 0.0133 0.0135
Mycobacterium ulcerans acyl-CoA synthetase 0.0046 0.0162 0.2999
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0093 0.0041
Trichomonas vaginalis conserved hypothetical protein 0.0227 0.1315 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0093 0.0137
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0243 0.0522
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0046 0.0162 0.2999
Loa Loa (eye worm) hypothetical protein 0.0227 0.1315 0.4008
Loa Loa (eye worm) hypothetical protein 0.0051 0.0193 0.0555
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0035 0.0087 0.036
Loa Loa (eye worm) hypothetical protein 0.0042 0.0133 0.037
Onchocerca volvulus 0.0533 0.3263 1
Echinococcus multilocularis pyruvate kinase 0.0033 0.0077 0.0045
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0077 0.0235
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.019 0.4744
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0306 0.1813 0.5539
Brugia malayi MH2 domain containing protein 0.0116 0.0602 0.1648
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0035 0.0087 0.036
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0228
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.0077 0.0235
Entamoeba histolytica hypothetical protein 0.0035 0.0087 0.1568
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0046 0.0162 0.3875
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0133 0.0101
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0602 0.1812
Brugia malayi Probable ClpP-like protease 0.0078 0.036 0.0891
Echinococcus multilocularis protein patched 0.0042 0.0133 0.0101
Schistosoma mansoni hypothetical protein 0.0035 0.0087 0.0026
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0243 0.0212
Loa Loa (eye worm) hypothetical protein 0.0464 0.2821 0.864
Onchocerca volvulus 0.0533 0.3263 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0228
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0533 0.3263 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0306 0.1813 0.545
Schistosoma mansoni hypothetical protein 0.004 0.0123 0.0112
Onchocerca volvulus 0.0046 0.0162 0.0496
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0095 0.0468 0.1229
Mycobacterium leprae Probable pyruvate kinase PykA 0.0033 0.0077 0.1252
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0243 1
Echinococcus granulosus tumor protein p63 0.0662 0.4088 0.965
Trypanosoma brucei RNA helicase, putative 0.0167 0.0928 1
Brugia malayi hypothetical protein 0.0306 0.1813 0.545
Brugia malayi LBP/BPI 0.0227 0.1315 0.3887
Schistosoma mansoni microtubule-associated protein tau 0.0685 0.4234 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.0243 1
Brugia malayi hypothetical protein 0.0306 0.1813 0.545
Loa Loa (eye worm) hypothetical protein 0.0306 0.1813 0.5539
Entamoeba histolytica hypothetical protein 0.0035 0.0087 0.1568
Onchocerca volvulus 0.0306 0.1813 0.5557
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0243 0.04
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0087 0.0055
Schistosoma mansoni cellular tumor antigen P53 0.0097 0.0483 0.0979
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0093 0.0137
Brugia malayi AMP-binding enzyme family protein 0.0046 0.0162 0.0267
Loa Loa (eye worm) hypothetical protein 0.0035 0.0087 0.0228
Echinococcus multilocularis tumor protein p63 0.0662 0.4088 0.4069
Schistosoma mansoni survival motor neuron protein 0.0095 0.0468 0.0942
Onchocerca volvulus 0.0533 0.3263 1
Echinococcus multilocularis microtubule associated protein 2 0.0685 0.4234 0.4215
Plasmodium vivax acyl-CoA synthetase, putative 0.0035 0.0087 0.1567
Onchocerca volvulus 0.0533 0.3263 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0046 0.0162 0.2999
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0533 0.3263 1
Schistosoma mansoni hypothetical protein 0.004 0.0123 0.0112
Entamoeba histolytica acyl-CoA synthetase, putative 0.0046 0.0162 0.3131
Brugia malayi CHE-14 protein 0.0042 0.0133 0.0177
Entamoeba histolytica acyl-CoA synthetase, putative 0.0046 0.0162 0.3131
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0087 0.0026
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0078 0.036 0.0329
Loa Loa (eye worm) hypothetical protein 0.0078 0.036 0.107
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0306 0.1813 0.545
Loa Loa (eye worm) hypothetical protein 0.0046 0.0162 0.0459
Brugia malayi AMP-binding enzyme family protein 0.0046 0.0162 0.0267
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0243 0.5864
Loa Loa (eye worm) hypothetical protein 0.0306 0.1813 0.5539
Toxoplasma gondii pyruvate kinase PyK1 0.0033 0.0077 0.1252
Leishmania major 4-coumarate:coa ligase-like protein 0.0046 0.0162 0.5114
Leishmania major 4-coumarate:coa ligase-like protein 0.0046 0.0162 0.5114
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0078 0.036 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0033 0.0077 0.0111
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.019 0.0273
Brugia malayi hypothetical protein 0.0227 0.1315 0.3887
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0087 0.0026
Schistosoma mansoni hypothetical protein 0.0167 0.0928 0.2048
Echinococcus multilocularis survival motor neuron protein 1 0.0464 0.2821 0.2798
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0093 0.0041
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.036 1
Loa Loa (eye worm) hypothetical protein 0.0306 0.1813 0.5539
Echinococcus multilocularis Niemann Pick C1 protein 0.014 0.0756 0.0726
Echinococcus granulosus expressed conserved protein 0.0092 0.0451 0.09
Brugia malayi hypothetical protein 0.0464 0.2821 0.8613
Echinococcus granulosus survival motor neuron protein 1 0.0464 0.2821 0.6601
Loa Loa (eye worm) hypothetical protein 0.0227 0.1315 0.4008
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0093 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.1315 0.4008
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.036 1
Plasmodium falciparum acyl-CoA synthetase 0.0035 0.0087 0.1567
Echinococcus granulosus microtubule associated protein 2 0.0685 0.4234 1
Onchocerca volvulus 0.0097 0.0483 0.1482
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0093 0.0062
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0077 0.0197
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0093 0.0053
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0533 0.3263 1
Schistosoma mansoni hypothetical protein 0.004 0.0123 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0133 0.0454
Brugia malayi Niemann-Pick C1 protein precursor 0.0098 0.0489 0.1293
Schistosoma mansoni hypothetical protein 0.0095 0.0468 0.0942
Onchocerca volvulus 0.0095 0.0468 0.1435
Echinococcus multilocularis expressed conserved protein 0.0092 0.0451 0.042
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0046 0.0162 0.3875

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 24 nM Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay ChEMBL. 20829038

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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