Detailed information for compound 1618996

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.503 | Formula: C20H25FN4S
  • H donors: 2 H acceptors: 0 LogP: 4.02 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN[C@@H]1CC[C@H](CC1)N1CCc2c1cc(NC(=N)c1cccs1)c(c2)F
  • InChi: 1S/C20H25FN4S/c1-23-14-4-6-15(7-5-14)25-9-8-13-11-16(21)17(12-18(13)25)24-20(22)19-3-2-10-26-19/h2-3,10-12,14-15,23H,4-9H2,1H3,(H2,22,24)/t14-,15-
  • InChiKey: ZVTIPOSGDMUXPC-SHTZXODSSA-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 1 (neuronal) 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
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0269 0.0615 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0859 0.3765 0.4845
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0695 0.2889 0.5467
Mycobacterium ulcerans thioesterase TesA 0.0893 0.3944 0.4692
Onchocerca volvulus Fatty acid synthase homolog 0.1932 0.9485 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0893 0.3944 0.5079
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0337 0.0976 0.1201
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0433 0.1492 0.1875
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1069 0.4882 0.4546
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0874 0.384 0.4944
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1039 0.4722 0.6096
Mycobacterium ulcerans Type I modular polyketide synthase 0.1069 0.4882 0.6015
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0269 0.0615 0.5
Leishmania major hypothetical protein, conserved 0.0323 0.0903 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1039 0.4722 0.6096
Toxoplasma gondii type I fatty acid synthase, putative 0.1135 0.5237 1
Loa Loa (eye worm) hypothetical protein 0.0598 0.2368 0.2653
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0269 0.0615 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0323 0.0903 0.1105
Trichomonas vaginalis conserved hypothetical protein 0.0323 0.0903 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0763 0.325 0.6163
Brugia malayi Methyltransferase-like protein 4 0.0323 0.0903 0.0306
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0269 0.0615 0.1077
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0269 0.0615 0.5
Schistosoma mansoni methyltransferase-related 0.0323 0.0903 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.1069 0.4882 0.6015
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.077 0.3287 0.4221
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1001 0.4521 0.5125
Mycobacterium ulcerans polyketide synthase Pks9 0.0706 0.2946 0.3285
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1599 0.7709 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1135 0.5237 0.6515
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0859 0.3765 0.444
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1069 0.4882 0.6015
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1135 0.5237 0.6769
Mycobacterium ulcerans polyketide synthase 0.1135 0.5237 0.6515
Mycobacterium ulcerans fatty acid synthase Fas 0.0337 0.0976 0.0509
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0269 0.0615 1
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0329 0.0938 0.1151
Mycobacterium tuberculosis Probable thioesterase TesA 0.0893 0.3944 0.5079
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1135 0.5237 0.6769
Loa Loa (eye worm) hypothetical protein 0.1797 0.8768 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0269 0.0615 0.0641
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0269 0.0615 0.5
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0269 0.0615 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1001 0.4521 0.5834
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1135 0.5237 0.6769
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0859 0.3765 0.444
Mycobacterium ulcerans polyketide synthase Pks13 0.1599 0.7709 1
Mycobacterium ulcerans thioesterase 0.0893 0.3944 0.4692
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1069 0.4882 0.6305
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1069 0.4882 0.6305
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1069 0.4882 0.6305
Mycobacterium tuberculosis Conserved protein 0.0323 0.0903 0.1105
Mycobacterium ulcerans polyketide synthase MbtD 0.0329 0.0938 0.0455
Loa Loa (eye worm) acyl carrier protein 0.0493 0.1809 0.2011
Loa Loa (eye worm) fatty acid synthase 0.1057 0.4821 0.5468
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0706 0.2946 0.3775
Giardia lamblia Methyltransferase like 2 0.0323 0.0903 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0706 0.2946 0.3285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1135 0.5237 0.6515
Mycobacterium leprae Probable polyketide synthase Pks1 0.1135 0.5237 0.6769
Brugia malayi AMP-binding enzyme family protein 0.1001 0.4521 0.4162
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0262 0.0577 0.0679
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1069 0.4882 0.6305
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0337 0.0976 0.1201
Mycobacterium ulcerans Type I modular polyketide synthase 0.1069 0.4882 0.6015
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1135 0.5237 0.6769
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1069 0.4882 0.6305
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0269 0.0615 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.1599 0.7709 1
Mycobacterium ulcerans polyketide synthase 0.1069 0.4882 0.6015
Brugia malayi AMP-binding enzyme family protein 0.0329 0.0938 0.0344
Onchocerca volvulus 0.1865 0.913 0.9285
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1135 0.5237 0.6769
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0366 0.1131 0.1403
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0542 0.207 0.3885
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1599 0.7709 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0609 0.243 0.3101
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0269 0.0615 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.75 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) = 231 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) = 522 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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