Detailed information for compound 1821571

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.944 | Formula: C22H28ClF3N6O4
  • H donors: 5 H acceptors: 4 LogP: -0.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.NCc1cccc(c1)NC(=O)Cn1c(C)c(Cl)nc(c1=O)N[C@@H]1CC[C@H](CC1)N
  • InChi: 1S/C20H27ClN6O2.C2HF3O2/c1-12-18(21)26-19(25-15-7-5-14(23)6-8-15)20(29)27(12)11-17(28)24-16-4-2-3-13(9-16)10-22;3-2(4,5)1(6)7/h2-4,9,14-15H,5-8,10-11,22-23H2,1H3,(H,24,28)(H,25,26);(H,6,7)/t14-,15-;
  • InChiKey: YWXKYVTWWWUPGD-ZGTDKVADSA-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 tryptase alpha/beta 1 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein tryptase alpha/beta 1 275 aa 288 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0158 0.0257 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.3825 1 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0158 0.0257 0.0257
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0158 0.0257 0.0251
Brugia malayi AMP-binding enzyme family protein 0.0587 0.1398 0.1392
Brugia malayi Methyltransferase-like protein 4 0.0189 0.0341 0.0335
Mycobacterium ulcerans thioesterase TesA 0.0524 0.1229 0.5255
Onchocerca volvulus Fatty acid synthase homolog 0.1133 0.2847 1
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0197 0.0362 0.1529
Trypanosoma cruzi Acyl carrier protein, mitochondrial, putative 0.0063 0.0007 0.0007
Brugia malayi jmjC domain containing protein 0.0081 0.0053 0.0046
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0415 0.0942 0.402
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0628 0.1507 0.6451
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0067 0.0015 0.0266
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0159 0.026 0.0253
Toxoplasma gondii PHD-finger domain-containing protein 0.0067 0.0015 0.0055
Mycobacterium ulcerans Type I modular polyketide synthase 0.0628 0.1507 0.6451
Plasmodium vivax hypothetical protein, conserved 0.009 0.0077 0.2822
Schistosoma mansoni hypothetical protein 0.0067 0.0015 0.0266
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0939 0.2333 1
Brugia malayi PHD-finger family protein 0.0067 0.0015 0.0009
Mycobacterium ulcerans fatty acid synthase Fas 0.0197 0.0362 0.1529
Mycobacterium ulcerans polyketide synthase Pks9 0.0415 0.0942 0.402
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0158 0.0257 0.0251
Brugia malayi AMP-binding enzyme family protein 0.0193 0.0351 0.0345
Mycobacterium ulcerans polyketide synthase MbtC 0.0158 0.0257 0.1076
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0197 0.0362 0.1529
Echinococcus multilocularis PHD finger protein rhinoceros 0.0067 0.0015 0.0009
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0096 0.0094 0.0376
Onchocerca volvulus 0.0587 0.1398 0.4897
Leishmania major mitochondrial DNA polymerase beta 0.0356 0.0783 0.0777
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0318 0.0682 0.4207
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0158 0.0257 0.0251
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0159 0.026 0.0253
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0628 0.1507 0.1502
Mycobacterium leprae Polyketide synthase Pks13 0.0939 0.2333 1
Loa Loa (eye worm) acyl carrier protein 0.0289 0.0606 0.0599
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.3825 1 1
Echinococcus granulosus chromobox protein 1 0.008 0.005 0.0044
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0506 0.1181 0.5049
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0667 0.1611 0.6897
Mycobacterium leprae Probable polyketide synthase Pks1 0.0667 0.1611 0.6897
Loa Loa (eye worm) fatty acid synthase 0.062 0.1485 0.148
Loa Loa (eye worm) PHD-finger family protein 0.0067 0.0015 0.0009
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0158 0.0257 0.0251
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.1191 0.3002 0.2998
Schistosoma mansoni chromobox protein 0.008 0.005 0.1301
Mycobacterium tuberculosis Conserved protein 0.0189 0.0341 0.1437
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0667 0.1611 0.6897
Schistosoma mansoni jumonji domain containing protein 0.0174 0.03 0.8773
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0158 0.0257 0.1076
Echinococcus granulosus mitogen activated protein kinase 14 0.3825 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0415 0.0942 0.402
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0159 0.026 0.7571
Plasmodium vivax hypothetical protein, conserved 0.0067 0.0015 0.0355
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.009 0.0077 0.2822
Toxoplasma gondii type I fatty acid synthase, putative 0.0667 0.1611 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0159 0.026 0.7571
Echinococcus granulosus chromobox protein 1 0.008 0.005 0.0044
Echinococcus granulosus mitogen activated protein kinase 11 0.3825 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0159 0.026 0.0253
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0158 0.0257 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0506 0.1181 0.5049
Echinococcus multilocularis mitogen activated protein kinase 14 0.3825 1 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0158 0.0257 0.0251
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0168 0.0285 0.0279
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0096 0.0094 0.0376
Loa Loa (eye worm) jmjC domain-containing protein 0.0081 0.0053 0.0046
Toxoplasma gondii type I fatty acid synthase 0.0096 0.0094 0.0545
Mycobacterium tuberculosis Hypothetical protein 0.0189 0.0341 0.1437
Echinococcus multilocularis peregrin 0.0067 0.0015 0.0009
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0408 0.0921 0.5699
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0628 0.1507 0.6451
Giardia lamblia Methyltransferase like 2 0.0189 0.0341 1
Loa Loa (eye worm) hypothetical protein 0.1056 0.2642 0.2638
Echinococcus multilocularis mitogen activated protein kinase 11 0.3825 1 1
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0158 0.0257 0.749
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0929 0.2307 0.2301
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0096 0.0094 0.0376
Loa Loa (eye worm) heterochromatin protein 1 0.008 0.005 0.0044
Toxoplasma gondii type I fatty acid synthase, putative 0.0447 0.1026 0.6355
Onchocerca volvulus Alhambra homolog 0.0067 0.0015 0.0031
Mycobacterium ulcerans polyketide synthase MbtD 0.0193 0.0351 0.1481
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0356 0.0783 0.0777
Mycobacterium ulcerans polyketide synthase 0.0667 0.1611 0.6897
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0096 0.0094 0.0376
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0158 0.0257 0.1076
Mycobacterium ulcerans hypothetical protein 0.0187 0.0336 0.1416
Echinococcus granulosus jumonji domain containing protein 0.0093 0.0085 0.0078
Schistosoma mansoni methyltransferase-related 0.0189 0.0341 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0587 0.1398 0.598
Loa Loa (eye worm) hypothetical protein 0.0115 0.0142 0.0136
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0628 0.1507 0.6451
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0357 0.0787 0.3355
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0159 0.026 0.0253
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0514 0.1203 0.5143
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0667 0.1611 0.6897
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0159 0.026 0.0253
Echinococcus multilocularis lysine specific demethylase 5A 0.0081 0.0053 0.0046
Echinococcus multilocularis chromobox protein 1 0.008 0.005 0.0044
Mycobacterium tuberculosis Probable thioesterase TesA 0.0524 0.1229 0.5255
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0158 0.0257 1
Onchocerca volvulus 0.1094 0.2744 0.9635
Echinococcus granulosus PHD finger protein rhinoceros 0.0067 0.0015 0.0009
Loa Loa (eye worm) hypothetical protein 0.0067 0.0015 0.0009
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.3825 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0067 0.0015 0.0055
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0219 0.0419 0.0413
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0216 0.0412 0.1742
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.3825 1 1
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0096 0.0094 0.0376
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0667 0.1611 0.6897
Mycobacterium ulcerans Type I modular polyketide synthase 0.0628 0.1507 0.6451
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0219 0.0419 0.0413
Brugia malayi jmjC domain containing protein 0.0219 0.0419 0.0413
Mycobacterium ulcerans Type I modular polyketide synthase 0.0628 0.1507 0.6451
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0356 0.0783 0.0783
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0451 0.1037 0.443
Brugia malayi Heterochromatin protein 1 0.008 0.005 0.0044
Schistosoma mansoni chromobox protein 0.008 0.005 0.1301
Echinococcus multilocularis mitogen activated protein kinase 14 0.3825 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0628 0.1507 0.6451
Entamoeba histolytica acyl-CoA synthetase, putative 0.0063 0.0007 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0159 0.026 0.0253
Loa Loa (eye worm) hypothetical protein 0.0096 0.0094 0.0088
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0587 0.1398 0.1392
Plasmodium falciparum phd finger protein, putative 0.0067 0.0015 0.0355
Loa Loa (eye worm) hypothetical protein 0.0352 0.0773 0.0767
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0524 0.1229 0.5255
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0193 0.0351 0.1481
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0506 0.1181 0.5049
Trichomonas vaginalis conserved hypothetical protein 0.0189 0.0341 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0081 0.0053 0.1383
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0159 0.026 0.7571
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0939 0.2333 1
Echinococcus multilocularis chromobox protein 1 0.008 0.005 0.0044
Brugia malayi Bromodomain containing protein 0.0067 0.0015 0.0009
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0628 0.1507 0.6451
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0158 0.0257 0.0257
Mycobacterium ulcerans polyketide synthase Pks13 0.0939 0.2333 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0094 0.0088
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0628 0.1507 0.6451
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.3825 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0187 0.0336 0.1416
Mycobacterium ulcerans thioesterase 0.0524 0.1229 0.5255
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0667 0.1611 0.6897
Loa Loa (eye worm) jmjC domain-containing protein 0.0138 0.0204 0.0198
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0254 0.0513 0.2177
Treponema pallidum acyl carrier protein 0.0063 0.0007 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0667 0.1611 0.6897
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0158 0.0257 0.1561
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0356 0.0783 0.0783
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0667 0.1611 0.6897
Schistosoma mansoni jumonji/arid domain-containing protein 0.0081 0.0053 0.1383
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.3825 1 1
Leishmania major hypothetical protein, conserved 0.0189 0.0341 0.0335
Echinococcus granulosus peregrin 0.0067 0.0015 0.0009
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0158 0.0257 1
Echinococcus multilocularis jumonji domain containing protein 0.0093 0.0085 0.0078
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0609 0.1456 0.6231
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0158 0.0257 0.0251
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0168 0.0285 0.0279
Echinococcus granulosus lysine specific demethylase 5A 0.0081 0.0053 0.0046
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0168 0.0285 0.0285
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0609 0.1456 0.6231
Entamoeba histolytica acyl-CoA synthetase, putative 0.0063 0.0007 0.5
Mycobacterium ulcerans polyketide synthase 0.0628 0.1507 0.6451
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0154 0.0246 0.1028

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 138 nM Inhibitory activity against human Tryptase beta 2 expressed in yeast cells ChEMBL. 15341931

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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