Detailed information for compound 439244

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.067 | Formula: C26H30ClN5O2S
  • H donors: 0 H acceptors: 2 LogP: 4.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)c1cc2c(s1)c(=O)n(cn2)[C@H]1CCN(C1)C(=O)N([C@H]1CCN(C1)C1CCC1)C
  • InChi: 1S/C26H30ClN5O2S/c1-29(20-9-11-30(14-20)19-3-2-4-19)26(34)31-12-10-21(15-31)32-16-28-22-13-23(35-24(22)25(32)33)17-5-7-18(27)8-6-17/h5-8,13,16,19-21H,2-4,9-12,14-15H2,1H3/t20-,21-/m0/s1
  • InChiKey: UOCKASIVRXARLO-SFTDATJTSA-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
Homo sapiens melanin-concentrating hormone receptor 1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1231 0.1231
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1152 0.1477
Brugia malayi Thioredoxin reductase 0.0095 0.2744 0.3519
Schistosoma mansoni hypothetical protein 0.0034 0.0607 0.0607
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0885 0.3223
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1152 0.1477
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1231 0.1579
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0242 0.7834 1
Plasmodium vivax thioredoxin reductase, putative 0.0095 0.2744 1
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0885 0.3223
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1231 0.4487
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0885 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0024 0.0274 0.0351
Giardia lamblia NADH oxidase lateral transfer candidate 0.0033 0.0578 0.5
Loa Loa (eye worm) inositol-1 0.0042 0.0885 0.1134
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0885 0.1414
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0033 0.0578 0.0578
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0095 0.2744 0.2985
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0217 0.699 0.8837
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0885 0.1414
Mycobacterium tuberculosis Probable oxidoreductase 0.0242 0.7834 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1231 0.1231
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0217 0.699 0.8837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1231 0.4487
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0885 0.1414
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0033 0.0578 0.0742
Loa Loa (eye worm) hypothetical protein 0.0034 0.0607 0.0778
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0024 0.0274 0.0351
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1231 0.4487
Brugia malayi MH2 domain containing protein 0.0241 0.7798 1
Loa Loa (eye worm) glutathione reductase 0.0095 0.2744 0.3519
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0217 0.699 0.8837
Loa Loa (eye worm) hypothetical protein 0.0049 0.1152 0.1477
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1231 0.1231
Trypanosoma cruzi trypanothione reductase, putative 0.0095 0.2744 1
Trypanosoma brucei trypanothione reductase 0.0095 0.2744 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0885 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0885 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0607 0.0778
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.0885 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0095 0.2744 1
Toxoplasma gondii thioredoxin reductase 0.0095 0.2744 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1152 0.1477
Mycobacterium tuberculosis Probable dehydrogenase 0.0217 0.699 0.8837
Brugia malayi glutathione reductase 0.0095 0.2744 0.3519
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1231 0.1579
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.0732 0.0212
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0033 0.0578 0.2108
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0885 0.1414
Treponema pallidum NADH oxidase 0.0033 0.0578 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0033 0.0578 0.2108
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0217 0.699 0.8812
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0242 0.7834 1
Plasmodium falciparum glutathione reductase 0.0095 0.2744 1
Schistosoma mansoni inositol monophosphatase 0.0042 0.0885 0.0885
Leishmania major trypanothione reductase 0.0095 0.2744 1
Plasmodium vivax glutathione reductase, putative 0.0095 0.2744 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0241 0.7798 1
Plasmodium falciparum thioredoxin reductase 0.0095 0.2744 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0217 0.699 0.8837
Mycobacterium tuberculosis Probable reductase 0.0217 0.699 0.8837
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0242 0.7834 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0885 0.1414
Loa Loa (eye worm) transcription factor SMAD2 0.0241 0.7798 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0042 0.0885 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0885 1
Schistosoma mansoni inositol monophosphatase 0.0042 0.0885 0.0885
Brugia malayi Inositol-1 0.0042 0.0885 0.1134
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0033 0.0578 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0095 0.2744 1
Loa Loa (eye worm) thioredoxin reductase 0.0095 0.2744 0.3519
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1231 0.4487

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9 nM Antagonist activity at human MCHR1 by [35S]GTPgammaS binding assay ChEMBL. 17329101
IC50 (functional) = 9 nM Antagonist activity at human MCHR1 by [35S]GTPgammaS binding assay ChEMBL. 17329101
Ki (binding) = 1 nM Binding affinity to human MCHR1 ChEMBL. 17329101
Ki (binding) = 1 nM Binding affinity to human MCHR1 ChEMBL. 17329101

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

1 literature reference was collected for this gene.

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