Detailed information for compound 1600710

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.863 | Formula: C17H15ClFN7O2S
  • H donors: 1 H acceptors: 6 LogP: 3.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cn1nnc(n1)c1cnc(s1)N1CC2(C1)CN(C2)c1cc(F)ccc1Cl
  • InChi: 1S/C17H15ClFN7O2S/c18-11-2-1-10(19)3-12(11)24-6-17(7-24)8-25(9-17)16-20-4-13(29-16)15-21-23-26(22-15)5-14(27)28/h1-4H,5-9H2,(H,27,28)
  • InChiKey: KNOWTUGIWCELJY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Acyl-CoA desaturase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei gambiense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium knowlesi stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma cruzi fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium berghei stearoyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis stearic acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma brucei fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Trypanosoma congolense fatty acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania donovani fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania major stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania braziliensis fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Loa Loa (eye worm) acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Neospora caninum fatty acyl-CoA desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania mexicana stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium yoelii delta-9 fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum fatty-acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Plasmodium falciparum stearoyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Leishmania infantum stearic acid desaturase, putative Get druggable targets OG5_126939 All targets in OG5_126939
Brugia malayi acyl-CoA desaturase Get druggable targets OG5_126939 All targets in OG5_126939
Onchocerca volvulus Get druggable targets OG5_126939 All targets in OG5_126939
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %
Candida albicans one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase Acyl-CoA desaturase 1   358 aa 317 aa 27.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans Type I modular polyketide synthase 0.119 0.4383 0.5834
Mycobacterium ulcerans polyketide synthase Pks13 0.1779 0.7486 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.119 0.4383 0.5856
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0855 0.2616 0.3495
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.119 0.4383 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.1264 0.4773 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.119 0.4383 0.5856
Toxoplasma gondii type I fatty acid synthase, putative 0.0847 0.2576 0.3708
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0366 0.0039 0.0052
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.119 0.4383 0.5856
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1779 0.7486 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0677 0.1676 0.224
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1264 0.4773 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0787 0.2258 0.2981
Mycobacterium leprae Polyketide synthase Pks13 0.1779 0.7486 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1112 0.3971 0.5305
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0481 0.0647 0.0864
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0374 0.0081 0.0108
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1264 0.4773 0.6376
Giardia lamblia Methyltransferase like 2 0.0359 0 0.5
Onchocerca volvulus 0.2072 0.9028 0.9285
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1264 0.4773 0.6357
Loa Loa (eye worm) hypothetical protein 0.0667 0.1625 0.0823
Mycobacterium ulcerans polyketide synthase Pks9 0.0787 0.2258 0.2981
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1264 0.4773 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1154 0.4191 0.5599
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1112 0.3971 0.3889
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1264 0.4773 0.6376
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.119 0.4383 0.581
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.119 0.4383 0.4383
Mycobacterium ulcerans Type I modular polyketide synthase 0.119 0.4383 0.5834
Mycobacterium ulcerans polyketide synthase 0.119 0.4383 0.5834
Mycobacterium ulcerans thioesterase TesA 0.0992 0.3337 0.443
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1779 0.7486 1
Brugia malayi AMP-binding enzyme family protein 0.1112 0.3971 0.3971
Mycobacterium leprae Probable polyketide synthase Pks1 0.1264 0.4773 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0958 0.3157 0.4155
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1154 0.4191 0.5599
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0973 0.324 0.4329
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0787 0.2258 0.2941
Loa Loa (eye worm) fatty acid synthase 0.1175 0.43 0.4318
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0409 0.0267 0.0356
Trichomonas vaginalis conserved hypothetical protein 0.0359 0 0.5
Mycobacterium ulcerans polyketide synthase 0.1264 0.4773 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1264 0.4773 0.6376
Mycobacterium tuberculosis Probable thioesterase TesA 0.0992 0.3337 0.4459
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0772 0.218 0.2574
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.119 0.4383 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0958 0.3157 0.4188
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0958 0.3157 0.4188
Mycobacterium ulcerans Type I modular polyketide synthase 0.119 0.4383 0.5834
Mycobacterium ulcerans fatty acid synthase Fas 0.0374 0.0081 0.0056
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0992 0.3337 0.4398
Schistosoma mansoni methyltransferase-related 0.0359 0 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1264 0.4773 0.6337
Loa Loa (eye worm) hypothetical protein 0.2 0.8648 1
Mycobacterium ulcerans thioesterase 0.0992 0.3337 0.443
Leishmania major hypothetical protein, conserved 0.0359 0 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.2146 0.9418 1
Brugia malayi AMP-binding enzyme family protein 0.0366 0.0039 0.0039

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 43 nM Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting ChEMBL. 22209206
IC50 (binding) = 103 nM Inhibition of SCD-1 activity in rat hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting ChEMBL. 22209206
IC50 (binding) = 50900 nM Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting ChEMBL. 22209206

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.