Detailed information for compound 1831703

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.346 | Formula: C15H19F3N6O
  • H donors: 2 H acceptors: 3 LogP: 2.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nc(ncc1C(F)(F)F)Nc1cnn(c1C)C1CCOCC1
  • InChi: 1S/C15H19F3N6O/c1-9-12(8-21-24(9)10-3-5-25-6-4-10)22-14-20-7-11(15(16,17)18)13(19-2)23-14/h7-8,10H,3-6H2,1-2H3,(H2,19,20,22,23)
  • InChiKey: JWLGCFYUZNUXAZ-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 leucine-rich repeat kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131478 All targets in OG5_131478
Echinococcus granulosus leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Echinococcus multilocularis leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Loa Loa (eye worm) TKL/LRRK protein kinase Get druggable targets OG5_131478 All targets in OG5_131478
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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0681 0.501 0.6451
Mycobacterium leprae Polyketide synthase Pks13 0.1017 0.7766 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0567 0.4081 0.5255
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0548 0.3921 0.5049
Brugia malayi AMP-binding enzyme family protein 0.0636 0.4644 0.4644
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0723 0.5356 0.6897
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0681 0.501 0.501
Mycobacterium ulcerans polyketide synthase MbtC 0.0171 0.0836 0.1076
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0681 0.501 0.6451
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0344 0.2254 0.4207
Mycobacterium ulcerans polyketide synthase MbtD 0.0209 0.1151 0.1481
Brugia malayi Methyltransferase-like protein 4 0.0205 0.1116 0.1116
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0171 0.0836 0.1076
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0171 0.0836 0.1076
Loa Loa (eye worm) fatty acid synthase 0.0671 0.4936 0.5609
Mycobacterium ulcerans polyketide synthase Pks9 0.045 0.3122 0.402
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0681 0.501 0.6451
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0171 0.0836 0.749
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0548 0.3921 0.5049
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0723 0.5356 0.6897
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0723 0.5356 0.6897
Mycobacterium ulcerans thioesterase 0.0567 0.4081 0.5255
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0209 0.1151 0.1481
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0104 0.0292 0.0376
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0171 0.0836 1
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0214 0.1188 0.1529
Giardia lamblia Methyltransferase like 2 0.0205 0.1116 0.5
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0171 0.0836 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0171 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.1143 0.8799 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0723 0.5356 0.6897
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0681 0.501 0.6451
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0234 0.1353 0.1742
Mycobacterium ulcerans Type I modular polyketide synthase 0.0681 0.501 0.6451
Mycobacterium ulcerans Type I modular polyketide synthase 0.0681 0.501 0.6451
Mycobacterium ulcerans polyketide synthase Pks13 0.1017 0.7766 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0171 0.0836 0.095
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0681 0.501 0.6451
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0723 0.5356 0.6897
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0723 0.5356 0.6897
Onchocerca volvulus 0.1185 0.9137 0.9635
Mycobacterium ulcerans fatty acid synthase Fas 0.0214 0.1188 0.1529
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1017 0.7766 1
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0166 0.0799 0.1028
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0104 0.0292 0.0376
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0441 0.3052 0.5699
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0171 0.0836 1
Loa Loa (eye worm) hypothetical protein 0.0381 0.2559 0.2909
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0275 0.1691 0.2177
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.045 0.3122 0.402
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0071 0.0017 0.0198
Toxoplasma gondii type I fatty acid synthase 0.0104 0.0292 0.0545
Schistosoma mansoni methyltransferase-related 0.0205 0.1116 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0723 0.5356 0.6897
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.007 0.0013 0.0151
Mycobacterium ulcerans polyketide synthase 0.0723 0.5356 0.6897
Loa Loa (eye worm) hypothetical protein 0.0104 0.0292 0.0332
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0636 0.4644 0.5278
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0171 0.0836 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.066 0.4839 0.6231
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0567 0.4081 0.5255
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0171 0.0836 1
Mycobacterium ulcerans polyketide synthase 0.0681 0.501 0.6451
Mycobacterium tuberculosis Hypothetical protein 0.0205 0.1116 0.1437
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0104 0.0292 0.0376
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0557 0.3995 0.5143
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.045 0.3122 0.402
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0171 0.0836 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0098 0.0236 0.2822
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0636 0.4644 0.598
Onchocerca volvulus Fatty acid synthase homolog 0.1227 0.9483 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0171 0.0836 1
Loa Loa (eye worm) acyl carrier protein 0.0313 0.2 0.2273
Mycobacterium ulcerans Type I modular polyketide synthase 0.0681 0.501 0.6451
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0214 0.1188 0.1529
Mycobacterium ulcerans thioesterase TesA 0.0567 0.4081 0.5255
Brugia malayi Protein kinase domain containing protein 0.007 0.0013 0.0013
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0171 0.0836 1
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0171 0.0836 0.749
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0489 0.344 0.443
Leishmania major hypothetical protein, conserved 0.0205 0.1116 1
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0171 0.0836 1
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0104 0.0292 0.0376
Loa Loa (eye worm) TKL/LRRK protein kinase 0.007 0.0013 0.0014
Plasmodium vivax hypothetical protein, conserved 0.0098 0.0236 0.2822
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0548 0.3921 0.5049
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0681 0.501 0.6451
Mycobacterium tuberculosis Conserved protein 0.0205 0.1116 0.1437
Mycobacterium leprae Probable polyketide synthase Pks1 0.0723 0.5356 0.6897
Toxoplasma gondii type I fatty acid synthase, putative 0.0484 0.3404 0.6355
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1017 0.7766 1
Onchocerca volvulus 0.0636 0.4644 0.4897
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0104 0.0292 0.0376
Loa Loa (eye worm) hypothetical protein 0.0104 0.0292 0.0332
Toxoplasma gondii type I fatty acid synthase, putative 0.0723 0.5356 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.066 0.4839 0.6231
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0387 0.2605 0.3355
Trichomonas vaginalis conserved hypothetical protein 0.0205 0.1116 0.5
Brugia malayi AMP-binding enzyme family protein 0.0209 0.1151 0.1151
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0171 0.0836 0.1561

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 5 ml/min.kg Clearance in human hepatocytes at 1 uM by LC-MS/MS analysis ChEMBL. 24354345
IC50 (binding) = 11 nM Inhibition of LRRK2 (unknown origin) phosphorylation by cell-based assay ChEMBL. 24354345
Inhibition (ADMET) Time dependent inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by HPLC-MS analysis ChEMBL. 24354345
Ki (binding) = 2 nM Inhibition of LRRK2 (unknown origin) ChEMBL. 24354345
Ratio (ADMET) = 2.3 Activity at human MDR1 transfected in MDCK cells assessed as efflux ratio of apparent permeability from basolateral to apical side over apical to basolateral side at 5 uM ChEMBL. 24354345

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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