Detailed information for compound 944395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.457 | Formula: C24H23N3O4
  • H donors: 3 H acceptors: 3 LogP: 3.94 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H](C(=O)NNC(=O)c1ccccc1)Cc1ccccc1)OCc1ccccc1
  • InChi: 1S/C24H23N3O4/c28-22(20-14-8-3-9-15-20)26-27-23(29)21(16-18-10-4-1-5-11-18)25-24(30)31-17-19-12-6-2-7-13-19/h1-15,21H,16-17H2,(H,25,30)(H,26,28)(H,27,29)/t21-/m0/s1
  • InChiKey: JHHSDIZOFCKLTQ-NRFANRHFSA-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 tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
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
Brugia malayi hypothetical protein 0.0274 0.838 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.06 0.0364
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0102 0.2412 0.2608
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.06 0.0547
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0111 0.2728 0.2568
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0102 0.2412 0.2608
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0799 0.061
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0306 0.0225
Loa Loa (eye worm) hypothetical protein 0.0274 0.838 1
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0102 0.2412 0.5
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0111 0.2728 0.2498
Mycobacterium tuberculosis Conserved protein 0.0042 0.0306 0.0225
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0306 0.1269
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0306 0.0225
Onchocerca volvulus 0.0056 0.0799 1
Giardia lamblia Fructose-bisphosphate aldolase 0.032 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0111 0.2728 0.2498
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.0102 0.2412 0.2608
Treponema pallidum fructose-bisphosphate aldolase 0.032 1 1
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0111 0.2728 0.2498
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0156 0.43 0.4235
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0306 0.0225
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0102 0.2412 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0306 0.0225
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0102 0.2412 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0306 0.0225
Mycobacterium tuberculosis Conserved protein 0.0042 0.0306 0.0225
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.032 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0306 0.1269
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.06 0.0547
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0102 0.2412 0.2233
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.06 0.0364
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0306 0.0225
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0313 0.9736 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0313 0.9736 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0266 0.8121 0.8325
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0102 0.2412 0.3917
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0067 0.1178 0.36
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0156 0.43 0.4235
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.06 0.0364
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.06 0.0364
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0306 0.0225
Echinococcus granulosus geminin 0.0196 0.5681 0.6657
Schistosoma mansoni hypothetical protein 0.0196 0.5681 1
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0313 0.9736 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0111 0.2728 1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0102 0.2412 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0274 0.838 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0102 0.2412 0.2608
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0111 0.2728 0.0432
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0313 0.9736 1
Treponema pallidum hypothetical protein 0.0313 0.9736 0.9653
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0306 0.0225
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0067 0.1178 0.0925
Schistosoma mansoni survival motor neuron protein 0.0056 0.0799 0.0916
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0034 0.0034 0.0142
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.06 0.0364
Schistosoma mansoni hypothetical protein 0.0056 0.0799 0.0916
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.06 0.0547
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0313 0.9736 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0274 0.838 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0156 0.43 0.4365
Schistosoma mansoni hypothetical protein 0.0196 0.5681 1
Echinococcus multilocularis geminin 0.0196 0.5681 0.6657
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.06 0.0364

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 65 microL/min/mg Intrinsic clearance in human liver microsomes at 25 uM ChEMBL. 25516784
Drug uptake (ADMET) = 127 pmol/min/mg Drug uptake in CHO-PepT1 cells expressing PepT1 (unknown origin) assessed as transporter mediated uptake at 25 uM ChEMBL. 25516784
IC50 (binding) = 6.5 nM Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis ChEMBL. 25516784

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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