Detailed information for compound 1606094

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.925 | Formula: C26H22ClN3O
  • H donors: 0 H acceptors: 2 LogP: 5.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(c1c(Cl)cnn(c1=O)Cc1cccc2c1cccc2)c1ccc(cc1)C(C)C
  • InChi: 1S/C26H22ClN3O/c1-17(2)18-10-12-20(13-11-18)23(14-28)25-24(27)15-29-30(26(25)31)16-21-8-5-7-19-6-3-4-9-22(19)21/h3-13,15,17,23H,16H2,1-2H3
  • InChiKey: XBCHHMFFTTYQSI-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
Homo sapiens neuropeptides B/W receptor 1 Starlite/ChEMBL No references
Homo sapiens melanin-concentrating hormone receptor 1 Starlite/ChEMBL No 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
Echinococcus multilocularis growth hormone secretagogue receptor type 1 neuropeptides B/W receptor 1 328 aa 296 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans thioesterase TesA 0.0258 0.0523 0.1253
Chlamydia trachomatis biotin carboxylase 0.0725 0.2931 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0284 0.0658 0.0541
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0798 0.331 1
Toxoplasma gondii type I fatty acid synthase, putative 0.022 0.0329 0.0329
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0798 0.331 0.5531
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0299 0.0737 0.1984
Mycobacterium tuberculosis Probable thioesterase TesA 0.0258 0.0523 0.1316
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0239 0.0426 0.0735
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0319 0.0836 0.2292
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2096 1 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0284 0.0658 0.0658
Mycobacterium ulcerans polyketide synthase 0.0319 0.0836 0.2236
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0258 0.0523 0.1048
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0284 0.0658 0.1676
Loa Loa (eye worm) fatty acid synthase 0.0305 0.0768 0.0764
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0319 0.0836 0.2054
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2096 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0299 0.0737 0.1925
Mycobacterium ulcerans pyruvate carboxylase 0.0798 0.331 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2022 0.9621 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0284 0.0658 0.0541
Leishmania major carboxylase, putative 0.0798 0.331 0.3226
Trypanosoma cruzi acetyl-CoA carboxylase 0.1297 0.5884 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0798 0.331 0.3226
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0798 0.331 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0798 0.331 0.3226
Mycobacterium tuberculosis Polyketide synthase Pks2 0.03 0.074 0.1993
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0289 0.0684 0.0677
Leishmania major acetyl-CoA carboxylase, putative 0.2096 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1517 0.7014 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0284 0.0658 0.0927
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0289 0.0684 0.1819
Mycobacterium ulcerans polyketide synthase 0.0299 0.0737 0.1925
Mycobacterium ulcerans polyketide synthase Pks13 0.0452 0.1526 0.4402
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.03 0.074 0.1993
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0284 0.0658 0.0927
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0243 0.0447 0.1078
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0798 0.331 0.5531
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0798 0.331 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0284 0.0658 0.1676
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0798 0.331 1
Mycobacterium leprae Polyketide synthase Pks13 0.0452 0.1526 0.4271
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0798 0.331 0.2839
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0319 0.0836 0.2292
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0299 0.0737 0.1925
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0319 0.0836 0.2054
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0284 0.0658 0.1482
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0284 0.0658 0.1676
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0299 0.0737 0.1984
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0284 0.0658 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0798 0.331 0.3226
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0798 0.331 0.2839
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0798 0.331 0.3226
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0357 0.1037 0.5
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0576 0.2166 0.1658
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2096 1 1
Trypanosoma brucei unspecified product 0.0525 0.19 0.1798
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0798 0.331 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0299 0.0737 0.1736
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0284 0.0658 0.1676
Mycobacterium ulcerans Type I modular polyketide synthase 0.0299 0.0737 0.1925
Toxoplasma gondii type I fatty acid synthase, putative 0.0319 0.0836 0.0836
Brugia malayi Carboxyl transferase domain containing protein 0.2022 0.9621 1
Mycobacterium ulcerans thioesterase 0.0258 0.0523 0.1253
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0798 0.331 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0319 0.0836 0.2292
Schistosoma mansoni acetyl-CoA carboxylase 0.2096 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1517 0.7014 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0284 0.0658 0.1482
Onchocerca volvulus Fatty acid synthase homolog 0.0558 0.207 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0239 0.0426 0.0946
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0201 0.0229 0.0229
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0299 0.0737 0.1736
Schistosoma mansoni pyruvate carboxylase 0.0798 0.331 0.3226
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0357 0.1037 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0284 0.0658 0.1676
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0284 0.0658 0.0541
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0222 0.034 0.0745
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0284 0.0658 0.0927
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0299 0.0737 0.1984
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0319 0.0836 0.2236
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0284 0.0658 0.1676
Toxoplasma gondii pyruvate carboxylase 0.0798 0.331 0.331
Mycobacterium leprae Probable polyketide synthase Pks1 0.0319 0.0836 0.2054
Loa Loa (eye worm) hypothetical protein 0.051 0.1822 0.1864
Mycobacterium ulcerans Type I modular polyketide synthase 0.0299 0.0737 0.1925
Trypanosoma brucei acetyl-CoA carboxylase 0.2096 1 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0195 0.0197 0.0229
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0284 0.0658 0.1482
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0239 0.0426 0.0946
Onchocerca volvulus 0.0539 0.1971 0.9285
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0452 0.1526 0.4442
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0319 0.0836 0.2236
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0284 0.0658 0.1737
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0299 0.0737 0.0059
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0284 0.0658 0.0541
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0798 0.331 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0195 0.0197 0.0229
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0284 0.0658 0.1737
Toxoplasma gondii carbamoylphosphate synthetase 0.018 0.0124 0.0124
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0452 0.1526 0.4442
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0798 0.331 0.3226

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0.253 uM PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 0.253 uM PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 1.62 uM PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 1.62 uM PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 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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