Detailed information for compound 1576899

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.382 | Formula: C23H25Cl2N5O3
  • H donors: 2 H acceptors: 4 LogP: 1.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCc1c(C)nc2c(c1c1ccc(cc1Cl)Cl)CN(C2=O)CC(=O)N1CCC(CC1)C(=O)N
  • InChi: 1S/C23H25Cl2N5O3/c1-12-16(9-26)20(15-3-2-14(24)8-18(15)25)17-10-30(23(33)21(17)28-12)11-19(31)29-6-4-13(5-7-29)22(27)32/h2-3,8,13H,4-7,9-11,26H2,1H3,(H2,27,32)
  • InChiKey: KVNIHXPFEOWXRI-UHFFFAOYSA-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 dipeptidyl-peptidase 8 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma japonicum ko:K08656 dipeptidyl-peptidase 9, putative Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus multilocularis Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma brucei serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative Get druggable targets OG5_129743 All targets in OG5_129743
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Leishmania infantum dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania mexicana dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania braziliensis dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense dipeptidyl-peptidase 8-like serine protease Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis DNA gyrase subunit A 0.0136 0.2498 0.5
Mycobacterium ulcerans DNA gyrase subunit A 0.0136 0.2498 0.5
Plasmodium vivax DNA gyrase subunit A, putative 0.0136 0.2498 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0345 0.9844 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0345 0.9844 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.035 1 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.035 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0345 0.9844 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0211 0.5128 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.035 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0345 0.9844 0.9764
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0136 0.2498 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.035 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0345 0.9844 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.035 1 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0136 0.2498 0.5
Loa Loa (eye worm) hypothetical protein 0.0184 0.4186 0.1214
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0136 0.2498 0.5
Plasmodium falciparum DNA gyrase subunit A 0.0136 0.2498 0.5
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0065 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0345 0.9844 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) > 17 uM Inhibition of CYP3A4 up to 40 uM ChEMBL. 21996520
Ki (binding) = 0.29 nM Inhibition of DPP4 ChEMBL. 21996520
Ki (binding) = 3477 nM Inhibition of DPP8 ChEMBL. 21996520
Ki (binding) = 5982 nM Inhibition of DPP9 ChEMBL. 21996520

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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