Detailed information for compound 1797534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.328 | Formula: C16H21Cl2N3O2S
  • H donors: 1 H acceptors: 3 LogP: 4.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@H]1Cc2n[nH]cc2[C@H](N1S(=O)(=O)c1ccc(cc1)Cl)CC.Cl
  • InChi: 1S/C16H20ClN3O2S.ClH/c1-3-12-9-15-14(10-18-19-15)16(4-2)20(12)23(21,22)13-7-5-11(17)6-8-13;/h5-8,10,12,16H,3-4,9H2,1-2H3,(H,18,19);1H/t12-,16+;/m0./s1
  • InChiKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831

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
Entamoeba histolytica hypothetical protein 0.0044 0.0017 0.0066
Trypanosoma cruzi Nicastrin, putative 0.0044 0.0017 0.0022
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0658 0.7597 1
Toxoplasma gondii hypothetical protein 0.0106 0.0779 1
Brugia malayi hypothetical protein 0.0121 0.0962 0.1419
Echinococcus multilocularis Nicastrin 0.0121 0.0962 0.0962
Toxoplasma gondii hypothetical protein 0.0087 0.0542 0.4674
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0092 0.061 0.0804
Echinococcus multilocularis presenilin enhancer 2 0.0233 0.2346 0.2346
Loa Loa (eye worm) hypothetical protein 0.0279 0.2912 0.4294
Echinococcus granulosus Nicastrin 0.0121 0.0962 0.1419
Echinococcus granulosus gamma secretase subunit aph 1 0.0592 0.6781 1
Schistosoma mansoni hypothetical protein 0.0121 0.0962 0.1419
Brugia malayi hypothetical protein 0.0087 0.0542 0.0799
Echinococcus granulosus presenilin enhancer 2 0.0233 0.2346 0.346
Loa Loa (eye worm) hypothetical protein 0.0279 0.2912 0.4294
Trichomonas vaginalis Nicastrin precursor, putative 0.0121 0.0962 0.3797
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.2535 0.3336
Brugia malayi Protein kinase domain containing protein 0.0279 0.2912 0.4294
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.2535 1
Brugia malayi Presenilin family protein 0.0248 0.2535 0.3738
Echinococcus granulosus nicalin 0.0044 0.0017 0.0024
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0248 0.2535 0.3738
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0311 0.3315 0.4363
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0092 0.061 0.0804
Brugia malayi Presenilin-like protein At2g29900 0.0087 0.0542 0.0799
Mycobacterium ulcerans hypothetical protein 0.0346 0.375 0.5
Entamoeba histolytica presenilin 1 peptidase, putative 0.0248 0.2535 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0113 0.0861 0.1133
Schistosoma mansoni gamma-secretase subunit aph-1 0.0592 0.6781 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.2535 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.2535 0.3336
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0279 0.2912 0.2912
Brugia malayi Presenilin spe-4 0.0087 0.0542 0.0799
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.0279 0.2912 0.4294
Trichomonas vaginalis Nicastrin precursor, putative 0.0121 0.0962 0.3797
Trypanosoma cruzi Aph-1 protein, putative 0.0231 0.2317 0.305
Leishmania major hypothetical protein, conserved 0.007 0.0334 0.0439
Echinococcus multilocularis Nicastrin 0.0121 0.0962 0.0962
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0233 0.2346 0.346
Trypanosoma cruzi Aph-1 protein, putative 0.0231 0.2317 0.305
Brugia malayi gamma-secretase subunit aph-1 0.0592 0.6781 1
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0248 0.2535 0.3336
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0092 0.061 0.0804
Schistosoma mansoni serine/threonine protein kinase 0.0283 0.2968 0.4377
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0592 0.6781 1
Trypanosoma cruzi Nicastrin, putative 0.0044 0.0017 0.0022
Mycobacterium tuberculosis Conserved hypothetical protein 0.0346 0.375 0.5
Echinococcus multilocularis presenilin 0.0248 0.2535 0.2535
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0248 0.2535 0.3336
Loa Loa (eye worm) presenilin spe-4 0.0087 0.0542 0.0799
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0311 0.3315 0.4363
Brugia malayi hypothetical protein 0.0087 0.0542 0.0799
Trypanosoma brucei Nicastrin, putative 0.0044 0.0017 0.0022
Loa Loa (eye worm) cytochrome P450 family protein 0.0065 0.0272 0.0401
Leishmania major mitochondrial DNA polymerase beta 0.0658 0.7597 1
Brugia malayi Presenilin spe-4 0.0087 0.0542 0.0799
Trypanosoma brucei Aph-1 protein, putative 0.0231 0.2317 0.305
Loa Loa (eye worm) hypothetical protein 0.0121 0.0962 0.1419
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0043 0 0.5
Echinococcus multilocularis nicalin 0.0044 0.0017 0.0017
Brugia malayi hypothetical protein 0.0087 0.0542 0.0799
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.2535 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0279 0.2912 0.4294
Brugia malayi Presenilin spe-4 0.0087 0.0542 0.0799
Brugia malayi gamma-secretase subunit pen-2 0.0233 0.2346 0.346
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0311 0.3315 0.4363
Brugia malayi hypothetical protein 0.0121 0.0962 0.1419
Brugia malayi Cytochrome P450 family protein 0.0065 0.0272 0.0401
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0658 0.7597 1
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.007 0.0334 0.0439
Echinococcus multilocularis gamma secretase subunit aph 1 0.0592 0.6781 0.6781
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0092 0.061 0.0804
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0658 0.7597 1
Echinococcus granulosus presenilin 0.0248 0.2535 0.3738

Activities

Activity type Activity value Assay description Source Reference
ED50 (binding) = 157 nM Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA ChEMBL. 20207136
IC50 (binding) = 62.6 nM Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA ChEMBL. 20207136
IC50 (binding) = 6854 nM Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA ChEMBL. 20207136

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.