Detailed information for compound 930190

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.475 | Formula: C25H35Cl2FN4O2
  • H donors: 1 H acceptors: 2 LogP: 3.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)C1CC(c2c1cccc2)N1CCN(CC1)CCN1CCN(C1=O)C.Cl.Cl.O
  • InChi: 1S/C25H31FN4O.2ClH.H2O/c1-27-10-14-30(25(27)31)17-13-28-11-15-29(16-12-28)24-18-23(19-6-8-20(26)9-7-19)21-4-2-3-5-22(21)24;;;/h2-9,23-24H,10-18H2,1H3;2*1H;1H2
  • InChiKey: MDYKYTHLKYGVGT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 2 (5-HT2) receptor Starlite/ChEMBL 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
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2 (5-HT2) receptor   460 aa 405 aa 31.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2 (5-HT2) receptor   460 aa 427 aa 28.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 409 aa 21.5 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2 (5-HT2) receptor   460 aa 408 aa 20.8 %
Loa Loa (eye worm) hypothetical protein Serotonin 2 (5-HT2) receptor   460 aa 417 aa 21.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 409 aa 21.8 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 412 aa 19.9 %
Echinococcus granulosus g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 412 aa 19.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.3241 0.5169
Plasmodium falciparum thioredoxin reductase 0.0048 0.2299 0.426
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0121 0.7701 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.6806 0.8837
Plasmodium falciparum glutathione reductase 0.0048 0.2299 0.426
Leishmania major AMP deaminase, putative 0.0029 0.0936 0.1734
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0029 0.0936 0.1734
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.5396 1
Leishmania major hypothetical protein, conserved 0.0029 0.0936 0.1734
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.2299 1
Schistosoma mansoni AMP deaminase 0.0029 0.0936 0.0936
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0029 0.0936 0.4071
Toxoplasma gondii AMP deaminase 0.0029 0.0936 0.1734
Leishmania major adenine aminohydrolase 0.0089 0.5396 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.6806 0.8837
Trypanosoma brucei AMP deaminase, putative 0.0029 0.0936 0.4071
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0029 0.0936 0.4071
Toxoplasma gondii thioredoxin reductase 0.0048 0.2299 0.426
Loa Loa (eye worm) hypothetical protein 0.006 0.3241 0.5169
Entamoeba histolytica adenosine deaminase, putative 0.0089 0.5396 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0121 0.7701 1
Plasmodium vivax glutathione reductase, putative 0.0048 0.2299 0.426
Trypanosoma cruzi AMP deaminase, putative 0.0029 0.0936 0.4071
Treponema pallidum adenosine deaminase 0.0089 0.5396 1
Trypanosoma brucei AMP deaminase, putative 0.0029 0.0936 0.4071
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.2299 0.426
Trypanosoma brucei trypanothione reductase 0.0048 0.2299 1
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.2299 0.3056
Trypanosoma cruzi AMP deaminase 2, putative 0.0029 0.0936 0.4071
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0121 0.7701 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0089 0.5396 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0029 0.0936 0.4071
Trypanosoma cruzi AMP deaminase, putative 0.0029 0.0936 0.4071
Trypanosoma cruzi AMP deaminase, putative 0.0029 0.0936 0.4071
Mycobacterium tuberculosis Probable reductase 0.0109 0.6806 0.8837
Brugia malayi Thioredoxin reductase 0.0048 0.2299 0.426
Echinococcus multilocularis adenosine deaminase 0.0089 0.5396 1
Trypanosoma brucei AMP deaminase, putative 0.0029 0.0936 0.4071
Trichomonas vaginalis adenosine deaminase, putative 0.0089 0.5396 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.6806 0.8837
Mycobacterium ulcerans adenosine deaminase 0.0089 0.5396 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.6806 0.8837
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Entamoeba histolytica adenosine deaminase, putative 0.0089 0.5396 1
Brugia malayi Adenosine/AMP deaminase family protein 0.0089 0.5396 1
Loa Loa (eye worm) hypothetical protein 0.006 0.3241 0.5169
Plasmodium vivax adenosine/AMP deaminase, putative 0.0029 0.0936 0.1734
Brugia malayi glutathione reductase 0.0048 0.2299 0.426
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0089 0.5396 1
Trypanosoma cruzi AMP deaminase, putative 0.0029 0.0936 0.4071
Echinococcus multilocularis AMP deaminase 2 0.0029 0.0936 0.1734
Trypanosoma cruzi AMP deaminase, putative 0.0029 0.0936 0.4071
Plasmodium falciparum adenosine deaminase 0.0089 0.5396 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.2299 0.2985
Loa Loa (eye worm) hypothetical protein 0.006 0.3241 0.5169
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.2299 0.426
Schistosoma mansoni adenosine deaminase 0.0089 0.5396 0.5396
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0109 0.6806 0.6116
Echinococcus granulosus adenosine deaminase 0.0089 0.5396 1
Loa Loa (eye worm) glutathione reductase 0.0048 0.2299 0.3056
Onchocerca volvulus Adenosine deaminase homolog 0.0089 0.5396 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0089 0.5396 0.7007
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0029 0.0936 0.1734
Echinococcus granulosus AMP deaminase 2 0.0029 0.0936 0.1734
Brugia malayi adenosine monophosphate deaminase 0.0029 0.0936 0.1734
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.2299 0.426
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.6806 0.8837
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0121 0.7701 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Plasmodium falciparum AMP deaminase, putative 0.0029 0.0936 0.1734
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0029 0.0936 0.1734
Leishmania major trypanothione reductase 0.0048 0.2299 0.426
Trichomonas vaginalis adenosine deaminase, putative 0.0089 0.5396 1
Schistosoma mansoni adenosine deaminase-related 0.0089 0.5396 0.5396
Plasmodium vivax adenosine deaminase, putative 0.0089 0.5396 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 80 uM kg-1 Inhibition of methyl phenidate induced stereotyped gnawing in mice ChEMBL. 2903929
IC50 (binding) nM Inhibition of [3H]-prazosin binding to alpha-1 adrenergic receptor from rat cortical membranes; Not tested ChEMBL. 2903929
IC50 (binding) nM Inhibition of [3H]-spiperone binding to Dopamine receptor D2 from rat striatal membranes; Not tested ChEMBL. 2903929
IC50 (binding) = 13 nM Inhibition of [3H]-spiperone binding to 5-hydroxytryptamine 2 receptor from rat cortical membranes ChEMBL. 2903929

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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