Detailed information for compound 979782

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 597.74 | Formula: C36H41F2N5O
  • H donors: 1 H acceptors: 2 LogP: 6.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=O)C(c1ccc(cc1)F)N1CCC(CC1)(CCN1[C@@H]2CC[C@H]1C[C@H](C2)n1c(C)nc2c1cccc2)c1cccc(c1)F
  • InChi: 1S/C36H41F2N5O/c1-24-40-32-7-2-3-8-33(32)43(24)31-22-29-13-14-30(23-31)42(29)20-17-36(26-5-4-6-28(38)21-26)15-18-41(19-16-36)34(35(39)44)25-9-11-27(37)12-10-25/h2-12,21,29-31,34H,13-20,22-23H2,1H3,(H2,39,44)/t29-,30+,31+,34?
  • InChiKey: KVGVPXHSSHDBTN-WMDUMRETSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi hypothetical protein 0.0185 0.1483 0.1483
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0027 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0027 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1093 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0104 0.0725 0.0725
Loa Loa (eye worm) hypothetical protein 0.0185 0.1483 0.1483
Echinococcus multilocularis neuroligin 0.0185 0.1483 0.1483
Echinococcus granulosus carboxylesterase 5A 0.1093 1 1
Echinococcus granulosus choline O acetyltransferase 0.0178 0.1417 0.1417
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0027 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0027 0 0.5
Brugia malayi Carboxylesterase family protein 0.0185 0.1483 0.1483
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0185 0.1483 0.1483
Loa Loa (eye worm) carboxylesterase 0.0185 0.1483 0.1483
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0027 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0185 0.1483 0.1483
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0027 0 0.5
Brugia malayi Choline O-acetyltransferase 0.0178 0.1417 0.1417
Echinococcus multilocularis carboxylesterase 5A 0.1093 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0185 0.1483 0.5
Brugia malayi Carboxylesterase family protein 0.1093 1 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.1483 0.1483
Onchocerca volvulus 0.0185 0.1483 1
Schistosoma mansoni acetylcholinesterase 0.0185 0.1483 0.1483
Loa Loa (eye worm) hypothetical protein 0.1093 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0185 0.1483 0.1483
Onchocerca volvulus 0.0185 0.1483 1
Trypanosoma cruzi hypothetical protein, conserved 0.0027 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0185 0.1483 0.1483
Brugia malayi Carboxylesterase family protein 0.0185 0.1483 0.1483
Brugia malayi Choline O-acetyltransferase 0.0178 0.1417 0.1417
Echinococcus granulosus acetylcholinesterase 0.1093 1 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.1483 0.1483
Trypanosoma brucei hypothetical protein, conserved 0.0027 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0185 0.1483 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.0725 0.0725
Brugia malayi Carboxylesterase family protein 0.0185 0.1483 0.1483
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0027 0 0.5
Onchocerca volvulus 0.0185 0.1483 1
Echinococcus granulosus BC026374 protein S09 family 0.0185 0.1483 0.1483
Mycobacterium ulcerans carboxylesterase, LipT 0.0185 0.1483 0.5
Echinococcus multilocularis acetylcholinesterase 0.1093 1 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0725 0.0725
Onchocerca volvulus 0.0104 0.0725 0.4888
Loa Loa (eye worm) hypothetical protein 0.0178 0.1417 0.1417
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0027 0 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0185 0.1483 0.1483
Trichomonas vaginalis spcc417.12 protein, putative 0.0185 0.1483 0.5
Loa Loa (eye worm) carboxylesterase 0.0185 0.1483 0.1483
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0185 0.1483 0.1483
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0104 0.0725 0.0725
Loa Loa (eye worm) hypothetical protein 0.1093 1 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0027 0 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0185 0.1483 0.1483
Brugia malayi Trypsin family protein 0.0104 0.0725 0.0725
Loa Loa (eye worm) hypothetical protein 0.0185 0.1483 0.1483
Echinococcus granulosus para nitrobenzyl esterase 0.0185 0.1483 0.1483
Loa Loa (eye worm) carboxylesterase 0.1093 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0185 0.1483 0.5
Loa Loa (eye worm) hypothetical protein 0.0185 0.1483 0.1483
Loa Loa (eye worm) hypothetical protein 0.0185 0.1483 0.1483
Echinococcus granulosus acetylcholinesterase 0.1093 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0185 0.1483 0.5
Onchocerca volvulus 0.0185 0.1483 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0185 0.1483 0.1483
Leishmania major carnitine/choline acetyltransferase, putative 0.0027 0 0.5
Schistosoma mansoni choline o-acyltransferase 0.0178 0.1417 0.1417
Brugia malayi Carboxylesterase family protein 0.0185 0.1483 0.1483
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0027 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0027 0 0.5
Echinococcus multilocularis choline O acetyltransferase 0.0178 0.1417 0.1417
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0027 0 0.5
Onchocerca volvulus 0.0092 0.0616 0.4156
Schistosoma mansoni gliotactin 0.0185 0.1483 0.1483
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0027 0 0.5
Echinococcus granulosus neuroligin 0.0185 0.1483 0.1483
Loa Loa (eye worm) choline O-acetyltransferase 0.0178 0.1417 0.1417
Echinococcus multilocularis acetylcholinesterase 0.1093 1 1
Onchocerca volvulus 0.0185 0.1483 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1093 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0027 0 0.5
Leishmania major carnitine palmitoyltransferase-like protein 0.0027 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0027 0 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0185 0.1483 0.1483
Loa Loa (eye worm) hypothetical protein 0.0185 0.1483 0.1483
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0027 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0027 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane ChEMBL. 19233649

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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