Detailed information for compound 1603868

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.448 | Formula: C17H22N4OS
  • H donors: 3 H acceptors: 1 LogP: 1.9 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNCCN1CCc2c1cc(cc2)NC(=N)c1cccs1
  • InChi: 1S/C17H22N4OS/c18-17(16-2-1-11-23-16)20-14-4-3-13-5-8-21(15(13)12-14)9-6-19-7-10-22/h1-4,11-12,19,22H,5-10H2,(H2,18,20)
  • InChiKey: MLBSLQLSQSSWSF-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 nitric oxide synthase 2, inducible Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 3 (endothelial cell) 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
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0955 0.3393 0.4452
Mycobacterium ulcerans Type I modular polyketide synthase 0.1187 0.4577 0.6023
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1187 0.4577 0.6023
Mycobacterium ulcerans polyketide synthase 0.126 0.4953 0.6522
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0785 0.2525 0.2941
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0365 0.0382 0.0505
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0298 0.004 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.06 0.1581 0.3136
Mycobacterium tuberculosis Hypothetical protein 0.0357 0.0345 0.0455
Toxoplasma gondii type I fatty acid synthase, putative 0.0845 0.2831 0.5682
Mycobacterium ulcerans Type I modular polyketide synthase 0.1187 0.4577 0.6023
Brugia malayi Methyltransferase-like protein 4 0.0357 0.0345 0.0306
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0298 0.004 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.097 0.3473 0.4587
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1187 0.4577 0.6044
Brugia malayi AMP-binding enzyme family protein 0.1109 0.4179 0.4155
Mycobacterium ulcerans polyketide synthase Pks13 0.1774 0.7572 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.1187 0.4577 0.6023
Giardia lamblia Methyltransferase like 2 0.0357 0.0345 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.126 0.4953 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks2 0.115 0.4391 0.5799
Mycobacterium leprae Probable polyketide synthase Pks1 0.126 0.4953 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0675 0.1963 0.2593
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0785 0.2525 0.3299
Brugia malayi AMP-binding enzyme family protein 0.0365 0.0382 0.0343
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0298 0.004 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0852 0.2871 0.3791
Mycobacterium ulcerans fatty acid synthase Fas 0.0373 0.0423 0.0508
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.126 0.4953 0.6541
Mycobacterium ulcerans polyketide synthase 0.1187 0.4577 0.6023
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1187 0.4577 0.4555
Loa Loa (eye worm) hypothetical protein 0.1993 0.8695 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0955 0.3393 0.4452
Mycobacterium leprae Polyketide synthase Pks13 0.1774 0.7572 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0785 0.2525 0.3299
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1774 0.7572 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0989 0.3567 0.4398
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.0345 0.5
Loa Loa (eye worm) hypothetical protein 0.0665 0.1914 0.2164
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0298 0.004 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1109 0.4179 0.4782
Mycobacterium ulcerans polyketide synthase MbtD 0.0365 0.0382 0.0454
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0298 0.004 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0955 0.3393 0.4155
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0298 0.004 0.5
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0373 0.0423 0.0558
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0298 0.004 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1187 0.4577 0.6044
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.126 0.4953 0.6337
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0408 0.0602 0.0795
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1187 0.4577 0.581
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1774 0.7572 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1187 0.4577 0.581
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0298 0.004 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1109 0.4179 0.5519
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.048 0.0969 0.128
Toxoplasma gondii type I fatty acid synthase, putative 0.126 0.4953 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.115 0.4391 0.5799
Mycobacterium tuberculosis Probable thioesterase TesA 0.0989 0.3567 0.4711
Leishmania major hypothetical protein, conserved 0.0357 0.0345 1
Loa Loa (eye worm) acyl carrier protein 0.0546 0.1305 0.1462
Schistosoma mansoni methyltransferase-related 0.0357 0.0345 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.077 0.2449 0.4903
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0298 0.004 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.126 0.4953 0.6522
Mycobacterium ulcerans thioesterase 0.0989 0.3567 0.4682
Onchocerca volvulus Fatty acid synthase homolog 0.2139 0.9438 1
Loa Loa (eye worm) fatty acid synthase 0.1171 0.4496 0.5149
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.126 0.4953 0.6522
Mycobacterium tuberculosis Conserved protein 0.0357 0.0345 0.0455
Mycobacterium ulcerans thioesterase TesA 0.0989 0.3567 0.4682
Onchocerca volvulus 0.2065 0.9062 0.9285
Mycobacterium tuberculosis Polyketide synthase Pks12 0.126 0.4953 0.6541
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1187 0.4577 0.6044
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.126 0.4953 0.6541

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.07 uM Inhibition of human recombinant nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting ChEMBL. 22175766
IC50 (binding) = 3.36 uM Inhibition of human recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting ChEMBL. 22175766
IC50 (binding) = 3.41 uM Inhibition of human recombinant iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting ChEMBL. 22175766

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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