Detailed information for compound 321184

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.513 | Formula: C26H27N3
  • H donors: 1 H acceptors: 0 LogP: 5.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)c1ccc2c(c1)ccc(c2)C1C[C@@H]1c1ccc2c(c1)C(=NCC2)C(C)C
  • InChi: 1S/C26H27N3/c1-15(2)25-24-13-20(6-3-16(24)9-10-29-25)23-14-22(23)19-7-4-18-12-21(26(27)28)8-5-17(18)11-19/h3-8,11-13,15,22-23H,9-10,14H2,1-2H3,(H3,27,28)/t22?,23-/m1/s1
  • InChiKey: APXAIXPMIFECKD-OZAIVSQSSA-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 kallikrein 1 Starlite/ChEMBL References
Homo sapiens plasminogen activator, tissue Starlite/ChEMBL References
Sus scrofa Trypsin Starlite/ChEMBL References
Homo sapiens plasminogen activator, urokinase Starlite/ChEMBL References
Homo sapiens plasminogen Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum ELMO/CED-12 family domain-containing protein, putative Trypsin   231 aa 193 aa 22.8 %
Drosophila melanogaster CG13744 gene product from transcript CG13744-RA Trypsin   231 aa 249 aa 31.3 %
Echinococcus multilocularis enteropeptidase Trypsin   231 aa 230 aa 27.8 %
Schistosoma japonicum Transmembrane protease, serine 9, putative Trypsin   231 aa 246 aa 21.1 %
Echinococcus multilocularis glycoprotein Antigen 5 Trypsin   231 aa 301 aa 22.3 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin   231 aa 302 aa 24.8 %
Drosophila melanogaster CG30288 gene product from transcript CG30288-RC Trypsin   231 aa 245 aa 29.0 %
Onchocerca volvulus Trypsin   231 aa 212 aa 21.2 %
Drosophila melanogaster Jonah 66Ci Trypsin   231 aa 234 aa 32.9 %
Drosophila melanogaster CG33458 gene product from transcript CG33458-RA Trypsin   231 aa 254 aa 28.4 %
Onchocerca volvulus Trypsin   231 aa 251 aa 22.7 %
Drosophila melanogaster Spatzle-Processing Enzyme Trypsin   231 aa 271 aa 29.1 %
Echinococcus multilocularis Mastin Trypsin   231 aa 306 aa 24.2 %
Drosophila melanogaster CG31267 gene product from transcript CG31267-RA Trypsin   231 aa 233 aa 32.2 %
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) Trypsin   231 aa 286 aa 25.2 %
Echinococcus granulosus transmembrane protease serine 3 Trypsin   231 aa 234 aa 33.8 %
Echinococcus multilocularis transmembrane protease serine 3 Trypsin   231 aa 233 aa 33.0 %
Drosophila melanogaster CG14990 gene product from transcript CG14990-RA Trypsin   231 aa 238 aa 29.4 %
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family Trypsin   231 aa 286 aa 24.8 %
Loa Loa (eye worm) hypothetical protein Trypsin   231 aa 238 aa 21.4 %
Drosophila melanogaster CG11313 gene product from transcript CG11313-RC Trypsin   231 aa 255 aa 31.8 %
Drosophila melanogaster Jonah 65Aiii Trypsin   231 aa 241 aa 34.0 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin   231 aa 201 aa 22.9 %
Drosophila melanogaster CG30323 gene product from transcript CG30323-RB Trypsin   231 aa 210 aa 23.3 %
Drosophila melanogaster CG4914 gene product from transcript CG4914-RA Trypsin   231 aa 245 aa 38.8 %
Drosophila melanogaster CG17239 gene product from transcript CG17239-RB Trypsin   231 aa 227 aa 33.5 %
Schistosoma japonicum ko:K09637 transmembrane protease, serine 6, putative Trypsin   231 aa 242 aa 28.9 %
Schistosoma mansoni aminopeptidase PILS (M01 family) Trypsin   231 aa 300 aa 22.3 %
Drosophila melanogaster CG33465 gene product from transcript CG33465-RC Trypsin   231 aa 225 aa 21.8 %
Drosophila melanogaster CG30287 gene product from transcript CG30287-RA Trypsin   231 aa 249 aa 27.7 %
Drosophila melanogaster CG9733 gene product from transcript CG9733-RB Trypsin   231 aa 262 aa 31.3 %
Drosophila melanogaster CG18180 gene product from transcript CG18180-RA Trypsin   231 aa 233 aa 27.9 %
Drosophila melanogaster CG3505 gene product from transcript CG3505-RA Trypsin   231 aa 232 aa 30.6 %
Drosophila melanogaster CG9997 gene product from transcript CG9997-RB Trypsin   231 aa 194 aa 23.2 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin   231 aa 235 aa 25.5 %
Trypanosoma cruzi hypothetical protein, conserved Trypsin   231 aa 188 aa 23.9 %
Drosophila melanogaster CG6582 gene product from transcript CG6582-RA Trypsin   231 aa 187 aa 23.5 %
Drosophila melanogaster CG5909 gene product from transcript CG5909-RA Trypsin   231 aa 256 aa 28.9 %
Drosophila melanogaster CG31326 gene product from transcript CG31326-RA Trypsin   231 aa 249 aa 24.1 %
Drosophila melanogaster CG34436 gene product from transcript CG34436-RA Trypsin   231 aa 214 aa 22.0 %
Drosophila melanogaster CG3916 gene product from transcript CG3916-RA Trypsin   231 aa 245 aa 31.4 %
Drosophila melanogaster CG9673 gene product from transcript CG9673-RB Trypsin   231 aa 239 aa 27.6 %
Drosophila melanogaster CG18420 gene product from transcript CG18420-RA Trypsin   231 aa 239 aa 28.4 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin   231 aa 247 aa 35.2 %
Drosophila melanogaster CG32277 gene product from transcript CG32277-RA Trypsin   231 aa 221 aa 33.5 %
Brugia malayi Trypsin family protein kallikrein 1 262 aa 247 aa 22.7 %
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Trypsin   231 aa 303 aa 24.1 %
Drosophila melanogaster CG31220 gene product from transcript CG31220-RB Trypsin   231 aa 263 aa 27.8 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin   231 aa 235 aa 25.5 %
Echinococcus granulosus glycoprotein Antigen 5 Trypsin   231 aa 301 aa 23.9 %
Drosophila melanogaster CG4815 gene product from transcript CG4815-RA Trypsin   231 aa 212 aa 27.4 %
Schistosoma japonicum IPR001254,Peptidase S1 and S6, chymotrypsin/Hap;IPR009003,Peptidase, trypsin-like serine and cysteine,domain-containing Trypsin   231 aa 225 aa 23.1 %
Echinococcus granulosus Mastin Trypsin   231 aa 306 aa 23.9 %
Drosophila melanogaster CG10405 gene product from transcript CG10405-RB Trypsin   231 aa 242 aa 31.8 %
Echinococcus granulosus enteropeptidase Trypsin   231 aa 230 aa 28.3 %
Drosophila melanogaster CG30083 gene product from transcript CG30083-RB Trypsin   231 aa 209 aa 29.7 %
Schistosoma japonicum Enteropeptidase, putative Trypsin   231 aa 262 aa 25.6 %
Schistosoma japonicum Cercarial protease precursor (EC 3.4.21.-) (Cercarial elastase), putative Trypsin   231 aa 204 aa 25.0 %
Drosophila melanogaster Jonah 65Aii Trypsin   231 aa 235 aa 35.3 %
Drosophila melanogaster Jonah 99Ci Trypsin   231 aa 235 aa 31.9 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin   231 aa 237 aa 24.1 %
Echinococcus granulosus Mastin plasminogen activator, urokinase 414 aa 340 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Protein kinase domain containing protein 0.0194 0.0152 0.0152
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3512 0.8472 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1599 0.3676 0.3588
Schistosoma mansoni glutathione synthetase 0.0446 0.0785 0.0785
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1599 0.3676 0.3762
Chlamydia trachomatis dihydrofolate reductase 0.4121 1 1
Trypanosoma cruzi polyprenyl synthase, putative 0.062 0.1222 0.0568
Schistosoma mansoni tyrosine kinase 0.0606 0.1186 0.1186
Schistosoma mansoni tyrosine kinase 0.0325 0.0483 0.0483
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3512 0.8472 1
Echinococcus multilocularis thymidylate synthase 0.1512 0.3458 0.3367
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.062 0.1222 0.1222
Loa Loa (eye worm) thymidylate synthase 0.1512 0.3458 0.3458
Schistosoma mansoni tyrosine kinase 0.0322 0.0474 0.0474
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.062 0.1222 0.11
Brugia malayi hypothetical protein 0.0719 0.1471 0.1471
Brugia malayi Polyprenyl synthetase family protein 0.1599 0.3676 0.3676
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1599 0.3676 0.3138
Onchocerca volvulus 0.1512 0.3458 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3512 0.8472 1
Loa Loa (eye worm) dihydrofolate reductase 0.4121 1 1
Leishmania major farnesyl pyrophosphate synthase 0.1599 0.3676 0.3762
Echinococcus multilocularis insulin receptor 0.0194 0.0152 0.0015
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0446 0.0785 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1599 0.3676 0.3138
Mycobacterium tuberculosis Hypothetical protein 0.0719 0.1471 0.0744
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1512 0.3458 0.2901
Schistosoma mansoni tyrosine kinase 0.0325 0.0483 0.0483
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.4121 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0446 0.0785 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0325 0.0483 0.0336
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1512 0.3458 0.3458
Loa Loa (eye worm) polyprenyl synthetase 0.1599 0.3676 0.3676
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3512 0.8472 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0446 0.0785 0.5
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0446 0.0785 0.0642
Echinococcus granulosus thymidylate synthase 0.1512 0.3458 0.3357
Trypanosoma cruzi polyprenyl synthase, putative 0.062 0.1222 0.0568
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1512 0.3458 0.2901
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1599 0.3676 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1599 0.3676 0.3762
Schistosoma mansoni tyrosine kinase 0.0322 0.0474 0.0474
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1599 0.3676 0.3762
Loa Loa (eye worm) TK/EGFR protein kinase 0.0606 0.1186 0.1186
Mycobacterium ulcerans thymidylate synthase 0.1512 0.3458 0.2901
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3512 0.8472 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1599 0.3676 0.3579
Echinococcus multilocularis dihydrofolate reductase 0.4121 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.1599 0.3676 0.5
Brugia malayi Dihydrofolate reductase 0.4121 1 1
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0446 0.0785 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3512 0.8472 1
Schistosoma mansoni tyrosine kinase 0.0322 0.0474 0.0474
Echinococcus granulosus dihydrofolate reductase 0.4121 1 1
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0446 0.0785 0.0657
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0719 0.1471 0.0892
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1599 0.3676 0.3762
Echinococcus granulosus epidermal growth factor receptor 0.0606 0.1186 0.1049
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1599 0.3676 1
Brugia malayi thymidylate synthase 0.1512 0.3458 0.3458
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1599 0.3676 0.3762
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0194 0.0152 0.0015
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.4121 1 1
Schistosoma mansoni tyrosine kinase 0.0194 0.0152 0.0152
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0446 0.0785 0.0642
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.062 0.1222 0.1222
Schistosoma mansoni trans-prenyltransferase 0.0446 0.0785 0.0785
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1599 0.3676 1
Brugia malayi Polyprenyl synthetase family protein 0.0446 0.0785 0.0785
Loa Loa (eye worm) polyprenyl synthetase 0.0446 0.0785 0.0785
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1599 0.3676 0.3138
Schistosoma mansoni dihydrofolate reductase 0.4121 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0325 0.0483 0.0351
Loa Loa (eye worm) TK/INSR protein kinase 0.0194 0.0152 0.0152
Schistosoma mansoni tyrosine kinase 0.0194 0.0152 0.0152
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.062 0.1222 0.1086
Leishmania major polyprenyl synthase, putative 0.062 0.1222 0.0568
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1599 0.3676 0.3676
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.4121 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0446 0.0785 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0325 0.0483 0.0336
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0446 0.0785 0.0657
Echinococcus multilocularis epidermal growth factor receptor 0.0606 0.1186 0.1063
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.062 0.1222 0.1222
Brugia malayi Furin-like cysteine rich region family protein 0.0606 0.1186 0.1186
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1599 0.3676 0.3762
Treponema pallidum octaprenyl-diphosphate synthase 0.062 0.1222 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) 0 uM h Area under the curve time curve value of the compound in sprague dawley rat was determined at a dosage of 3 mg/kg; NT means not tested ChEMBL. 15582418
CI (ADMET) 0 l hr-1 kg-1 Clearance value of the compound in sprague dawley rat was determined at a dosage of 3 mg/kg; NT means not tested ChEMBL. 15582418
F (ADMET) NT 0 % Bioavailability in rat (Sprague-Dawley) (dose 10 mg/kg) ChEMBL. 15582418
Ki (binding) = 0.03 uM Binding affinity value against trypsin ChEMBL. 15582418
Ki (binding) = 0.03 uM Binding affinity value against trypsin ChEMBL. 15582418
Ki (binding) = 0.065 uM Binding affinity value against urokinase plasminogen activator ChEMBL. 15582418
Ki (binding) = 0.065 uM Binding affinity value against urokinase plasminogen activator ChEMBL. 15582418
Ki (binding) = 0.64 uM Binding affinity value against kallikrein ChEMBL. 15582418
Ki (binding) = 0.64 uM Binding affinity value against kallikrein ChEMBL. 15582418
Ki (binding) = 1.48 uM Binding affinity value against plasmin ChEMBL. 15582418
Ki (binding) = 1.48 uM Binding affinity value against plasmin ChEMBL. 15582418
Ki (binding) = 1.79 uM Binding affinity value against thrombin ChEMBL. 15582418
Ki (binding) = 10.43 uM Binding affinity value against Tissue plasminogen activator ChEMBL. 15582418
Ki (binding) = 10.43 uM Binding affinity value against Tissue plasminogen activator ChEMBL. 15582418
T1/2 (ADMET) 0 hr Terminal half life value of the compound in sprague dawley rat was determined at a dosage of 3 mg/kg; NT means not tested ChEMBL. 15582418
Vd (ADMET) 0 l kg-1 Volume distribution value of the compound in sprague dawley rat was determined at a dosage of 3 mg/kg; NT means not tested ChEMBL. 15582418

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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