Detailed information for compound 1595867

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.348 | Formula: C18H17F3N4O3
  • H donors: 0 H acceptors: 4 LogP: 2.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1C(F)(F)F)O[C@H]1C(=O)N(CC1(C)C)Cc1nnc(o1)C
  • InChi: 1S/C18H17F3N4O3/c1-10-23-24-14(27-10)8-25-9-17(2,3)15(16(25)26)28-12-5-4-11(7-22)13(6-12)18(19,20)21/h4-6,15H,8-9H2,1-3H3/t15-/m0/s1
  • InChiKey: SOANGSSTROFDEJ-HNNXBMFYSA-N  

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 androgen receptor 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
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.0445 0.2172
Trypanosoma cruzi cruzipain precursor, putative 0.0022 0.0445 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.205 1
Leishmania major cathepsin L-like protease 0.0022 0.0445 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.0445 0.2172
Echinococcus granulosus cathepsin l1 0.0014 0.0142 0.0691
Plasmodium vivax calpain, putative 0.002 0.0391 0.1004
Onchocerca volvulus 0.0022 0.0445 0.3736
Plasmodium vivax plasmepsin V, putative 0.0023 0.0492 0.1261
Brugia malayi Cathepsin L-like cysteine proteinase 0.0014 0.0142 0.0779
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0391 0.8287
Brugia malayi calpain family protein 1 0.0054 0.1819 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0022 0.0445 0.1142
Onchocerca volvulus Cathepsin F homolog 0.0022 0.0445 0.3736
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0022 0.0445 0.1142
Plasmodium falciparum plasmepsin VIII, putative 0.0023 0.0492 0.1261
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Brugia malayi Cathepsin L-like precursor 0.0022 0.0445 0.2448
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Onchocerca volvulus Cathepsin L homolog 0.0022 0.0445 0.3736
Echinococcus granulosus calpain 0.002 0.0391 0.191
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0023 0.0492 0.0492
Loa Loa (eye worm) ctsf protein 0.0022 0.0445 0.1635
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0391 0.8793
Trypanosoma brucei calpain-like protein, putative 0.002 0.0391 0.8793
Brugia malayi Cathepsin L-like precursor 0.0022 0.0445 0.2448
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.205 0.4646
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0056 0.1923 0.9381
Plasmodium falciparum plasmepsin VI 0.0059 0.205 0.5257
Echinococcus multilocularis cathepsin L cysteine protease 0.0022 0.0445 0.2172
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Echinococcus multilocularis cysteine protease 0.0022 0.0445 0.2172
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0022 0.0445 0.2172
Loa Loa (eye worm) hypothetical protein 0.0048 0.1559 0.7442
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0142 0.0691
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0023 0.0492 0.0492
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0391 0.8287
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Trypanosoma brucei antigen, putative 0.002 0.0391 0.8793
Loa Loa (eye worm) hypothetical protein 0.0059 0.205 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0445 0.1635
Onchocerca volvulus 0.0022 0.0445 0.3736
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.0391 0.0391
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.0445 0.2172
Loa Loa (eye worm) hypothetical protein 0.0014 0.0142 0.0052
Echinococcus granulosus calpain 5 0.002 0.0391 0.191
Schistosoma mansoni cathepsin F (C01 family) 0.0022 0.0445 0.0445
Brugia malayi calpain 7 0.002 0.0391 0.2152
Loa Loa (eye worm) hypothetical protein 0.0014 0.0142 0.0052
Schistosoma mansoni calpain (C02 family) 0.002 0.0391 0.0391
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0023 0.0492 0.0492
Echinococcus granulosus cathepsin l cysteine peptidase 0.0022 0.0445 0.2172
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0391 0.8793
Echinococcus multilocularis hypothetical protein 0.002 0.0391 0.191
Loa Loa (eye worm) hypothetical protein 0.0034 0.0954 0.4289
Loa Loa (eye worm) cysteine protease 0.0022 0.0445 0.1635
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0391 0.8793
Onchocerca volvulus 0.0022 0.0445 0.3736
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.0445 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.0445 0.2172
Entamoeba histolytica cysteine proteinase, putative 0.0022 0.0445 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Leishmania major cathepsin L-like protease 0.0022 0.0445 1
Trypanosoma brucei calpain-like protein, putative 0.002 0.0391 0.8793
Onchocerca volvulus 0.0022 0.0445 0.3736
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Loa Loa (eye worm) aspartyl protease 6 0.0023 0.0492 0.1877
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0391 0.8793
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0014 0.0142 0.3182
Echinococcus multilocularis calpain 7 (C02 family) 0.002 0.0391 0.191
Brugia malayi calpain family protein 1 0.0054 0.1819 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.205 1
Leishmania major cathepsin L-like protease 0.0022 0.0445 1
Brugia malayi Pepsin A precursor 0.0023 0.0492 0.2703
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Brugia malayi hypothetical protein 0.0023 0.0492 0.2703
Trypanosoma cruzi calpain cysteine peptidase, putative 0.002 0.0391 0.8793
Onchocerca volvulus Cathepsin L homolog 0.0022 0.0445 0.3736
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0142 0.0691
Plasmodium falciparum plasmepsin IV 0.0059 0.205 0.5257
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.205 1
Brugia malayi Cathepsin L-like precursor 0.0014 0.0142 0.0779
Echinococcus multilocularis cysteine protease 0.0022 0.0445 0.2172
Schistosoma mansoni cathepsin F (C01 family) 0.0014 0.0142 0.0142
Toxoplasma gondii aspartyl protease 0.0023 0.0492 0.0134
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0023 0.0492 0.0492
Echinococcus granulosus cathepsin l1 0.0022 0.0445 0.2172
Trypanosoma cruzi kinesin, putative 0.0014 0.0132 0.2956
Onchocerca volvulus 0.0022 0.0445 0.3736
Loa Loa (eye worm) hypothetical protein 0.004 0.1214 0.5645
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.0445 1
Brugia malayi Papain family cysteine protease containing protein 0.0022 0.0445 0.2448
Echinococcus granulosus calpain 7 C02 family 0.002 0.0391 0.191
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.0445 0.2172
Schistosoma mansoni memapsin-2 (A01 family) 0.0023 0.0492 0.0492
Echinococcus granulosus cathepsin L cysteine proteinase 0.0022 0.0445 0.2172
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0022 0.0445 0.1635
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0391 0.8793
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0056 0.1923 0.1923
Onchocerca volvulus 0.0022 0.0445 0.3736
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0023 0.0492 0.0134
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Plasmodium falciparum plasmepsin II 0.0059 0.205 0.5257
Onchocerca volvulus 0.0023 0.0492 0.4307
Trypanosoma brucei calpain-like protein, putative 0.002 0.0391 0.8793
Brugia malayi hypothetical protein 0.0023 0.0492 0.2703
Plasmodium falciparum plasmepsin VII 0.0023 0.0492 0.1261
Plasmodium falciparum plasmepsin V 0.0023 0.0492 0.1261
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0056 0.1923 0.9381
Plasmodium falciparum plasmepsin III 0.0023 0.0492 0.1261
Echinococcus granulosus calpain A 0.0056 0.1923 0.9381
Loa Loa (eye worm) hypothetical protein 0.0014 0.0142 0.0052
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0023 0.0492 0.0492
Schistosoma mansoni cathepsin D (A01 family) 0.0247 1 1
Brugia malayi Cathepsin L-like precursor 0.0022 0.0445 0.2448
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.0445 1
Leishmania major cathepsin L-like protease 0.0022 0.0445 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0391 0.8793
Brugia malayi Cathepsin L-like precursor 0.0022 0.0445 0.2448
Leishmania major cathepsin L-like protease 0.0022 0.0445 1
Toxoplasma gondii aspartyl protease ASP3 0.0103 0.3898 1
Brugia malayi cathepsin L-like precursor 0.0014 0.0142 0.0779
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0023 0.0492 0.0492
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0023 0.0492 0.0492
Loa Loa (eye worm) hypothetical protein 0.0023 0.0492 0.1877
Brugia malayi Cathepsin L-like precursor 0.0022 0.0445 0.2448
Onchocerca volvulus 0.0023 0.0492 0.4307
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.0445 1
Brugia malayi Cathepsin L-like precursor 0.0014 0.0142 0.0779
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.0445 0.2172
Entamoeba histolytica cysteine proteinase, putative 0.0022 0.0445 1
Plasmodium vivax vivapain-2 0.0022 0.0445 0.1142
Leishmania major cathepsin L-like protease 0.0022 0.0445 1
Loa Loa (eye worm) calpain family protein 1 0.004 0.1214 0.5645
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.0445 0.2172
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.0445 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0054 0.1819 0.1819
Echinococcus granulosus calpain A 0.002 0.0391 0.191
Entamoeba histolytica cysteine protease, putative 0.0022 0.0445 1
Onchocerca volvulus 0.0022 0.0445 0.3736
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0022 0.0445 0.2172
Schistosoma mansoni calpain C (C02 family) 0.002 0.0391 0.0391
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.0391 0.0391
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Brugia malayi aspartic protease BmAsp-2, identical 0.0023 0.0492 0.2703
Loa Loa (eye worm) calpain 0.002 0.0391 0.1355
Loa Loa (eye worm) hypothetical protein 0.0023 0.0492 0.1877
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Onchocerca volvulus 0.0034 0.0954 1
Plasmodium vivax aspartyl protease, putative 0.0103 0.3898 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0023 0.0492 0.2703
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Echinococcus multilocularis cathepsin L cysteine protease 0.0022 0.0445 0.2172
Echinococcus multilocularis calpain family protein 1, d 0.004 0.1214 0.5924
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0056 0.1923 0.1923
Plasmodium vivax aspartyl protease, putative 0.0103 0.3898 1
Plasmodium vivax aspartyl protease, putative 0.0023 0.0492 0.1261
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0023 0.0492 0.0492
Schistosoma mansoni cathepsin F (C01 family) 0.0022 0.0445 0.0445
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.002 0.0391 0.8793
Loa Loa (eye worm) hypothetical protein 0.0054 0.1819 0.8797
Trypanosoma brucei kinesin, putative 0.0014 0.0132 0.2956
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0022 0.0445 0.2172
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0022 0.0445 0.1142
Plasmodium falciparum plasmepsin X 0.0103 0.3898 1
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.205 0.4646
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.002 0.0391 0.8793
Plasmodium falciparum plasmepsin IX 0.0103 0.3898 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0023 0.0492 0.1877
Brugia malayi calpain 5 0.0014 0.0132 0.0724
Trypanosoma brucei calpain-like protein, putative 0.002 0.0391 0.8793
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.205 1
Leishmania major cathepsin L-like protease 0.0022 0.0445 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0022 0.0445 0.2172
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.0445 0.2172
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.205 0.5257
Loa Loa (eye worm) fibroinase 0.0022 0.0445 0.1635
Entamoeba histolytica cysteine proteinase, putative 0.0014 0.0142 0.3182
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0391 0.8793
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0391 0.8793
Echinococcus multilocularis calpain 5 0.002 0.0391 0.191
Plasmodium vivax aspartyl proteinase, putative 0.0023 0.0492 0.1261
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0391 0.8793
Echinococcus multilocularis calpain A 0.0056 0.1923 0.9381
Brugia malayi Cathepsin L-like precursor 0.0022 0.0445 0.2448
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.0445 0.2172
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0391 0.8287
Schistosoma mansoni Mername-AA248 (C02 family) 0.002 0.0391 0.0391
Entamoeba histolytica protein kinase, putative 0.0014 0.0132 0.2956
Entamoeba histolytica calpain large subunit domain III containing protein 0.0014 0.0132 0.2956
Leishmania major cathepsin L-like protease 0.0022 0.0445 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0023 0.0492 0.2703
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0445 0.2172
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.205 0.205
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0022 0.0445 0.1635
Plasmodium vivax vivapain-2 0.0022 0.0445 0.1142
Echinococcus multilocularis calpain 0.002 0.0391 0.191
Plasmodium falciparum plasmepsin I 0.0059 0.205 0.5257
Trypanosoma cruzi kinesin, putative 0.0014 0.0132 0.2956
Leishmania major cysteine peptidase A (CPA) 0.0022 0.0445 1
Loa Loa (eye worm) calpain family protein 1 0.0054 0.1819 0.8797
Plasmodium vivax plasmepsin IV, putative 0.0059 0.205 0.5257

Activities

Activity type Activity value Assay description Source Reference
FC (functional) = 0.97 Agonist activity at androgen receptor expressed in human LNAR cells as induction of luciferase activity by spectrophotometry relative to untreated control ChEMBL. 22197140
IC50 (functional) = 633 nM Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry ChEMBL. 22197140

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.