Detailed information for compound 1782560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.146 | Formula: C29H36ClN5O3S
  • H donors: 3 H acceptors: 4 LogP: 6.53 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cnc(nc1Nc1ccccc1S(=O)(=O)C(C)C)Nc1cc(C)c(cc1OC1CCC1)C1CCNCC1
  • InChi: 1S/C29H36ClN5O3S/c1-18(2)39(36,37)27-10-5-4-9-24(27)33-28-23(30)17-32-29(35-28)34-25-15-19(3)22(20-11-13-31-14-12-20)16-26(25)38-21-7-6-8-21/h4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35)
  • InChiKey: KZXIZEAAKHQALQ-UHFFFAOYSA-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 potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens insulin receptor Starlite/ChEMBL References
Homo sapiens anaplastic lymphoma receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132231 All targets in OG5_132231
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132231 All targets in OG5_132231
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K04527 insulin receptor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) TK/ALK protein kinase Get druggable targets OG5_132231 All targets in OG5_132231
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) TK/INSR protein kinase Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
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
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.2418 0.2418
Schistosoma mansoni tyrosine kinase 0.0071 0.0802 0.2922
Echinococcus granulosus leukotriene A 4 hydrolase 0.0051 0.0367 0.0367
Loa Loa (eye worm) peptidase family M1 containing protein 0.0397 0.7949 0.8944
Trypanosoma brucei Aminopeptidase M1, putative 0.0144 0.2418 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.2418 0.2418
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.032 0.1166
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0144 0.2418 1
Toxoplasma gondii aminopeptidase n, putative 0.0051 0.0367 0.5
Loa Loa (eye worm) aminopeptidase N 0.0144 0.2418 0.2721
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0144 0.2418 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0051 0.0367 0.0413
Echinococcus multilocularis aminopeptidase N 0.0491 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0051 0.0367 0.0367
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0144 0.2418 0.2418
Onchocerca volvulus 0.0051 0.0367 0.0367
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0073 0.0858 0.0858
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0051 0.0367 0.5
Loa Loa (eye worm) hypothetical protein 0.044 0.8888 1
Echinococcus multilocularis epidermal growth factor receptor 0.0073 0.0858 0.0858
Onchocerca volvulus 0.0491 1 1
Schistosoma mansoni tyrosine kinase 0.0073 0.0858 0.3125
Brugia malayi Protein kinase domain containing protein 0.0287 0.5532 0.5532
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0144 0.2418 0.2418
Schistosoma mansoni tyrosine kinase 0.0159 0.2746 1
Brugia malayi Protein kinase domain containing protein 0.0159 0.2746 0.2746
Loa Loa (eye worm) hypothetical protein 0.025 0.4729 0.5321
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0094 0.1306 0.4756
Loa Loa (eye worm) hypothetical protein 0.0086 0.1143 0.1286
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.023 0.023
Loa Loa (eye worm) TK/ALK protein kinase 0.0287 0.553 0.6222
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0144 0.2418 1
Brugia malayi Protein kinase domain containing protein 0.0089 0.1199 0.1199
Loa Loa (eye worm) TK/INSR protein kinase 0.0159 0.2746 0.3089
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0094 0.1306 0.4578
Echinococcus granulosus epidermal growth factor receptor 0.0073 0.0858 0.0858
Loa Loa (eye worm) hypothetical protein 0.0051 0.0367 0.0413
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0051 0.0367 0.1337
Brugia malayi Peptidase family M1 containing protein 0.0144 0.2418 0.2418
Loa Loa (eye worm) hypothetical protein 0.0094 0.1306 0.1469
Brugia malayi hypothetical protein 0.0051 0.0367 0.0367
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0144 0.2418 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0144 0.2418 0.8806
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.032 0.1166
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0051 0.0367 0.1337
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.023 0.023
Brugia malayi TATA binding protein associated factor 0.0051 0.0367 0.0367
Mycobacterium ulcerans aminopeptidase N PepN 0.0144 0.2418 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0144 0.2418 0.2418
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0159 0.2746 0.2746
Trypanosoma cruzi Aminopeptidase M1, putative 0.0144 0.2418 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.1306 0.1469
Echinococcus multilocularis insulin receptor 0.0159 0.2746 0.2746
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0094 0.1306 0.1306
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0144 0.2418 0.8806
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0051 0.0367 0.5
Schistosoma mansoni tyrosine kinase 0.0071 0.0802 0.2922
Trypanosoma brucei Aminopeptidase M1, putative 0.0144 0.2418 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.2418 0.2418
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0144 0.2418 0.2418
Toxoplasma gondii aminopeptidase N protein 0.0051 0.0367 0.5
Entamoeba histolytica aminopeptidase, putative 0.0144 0.2418 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0367 0.0413
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0051 0.0367 0.0367
Loa Loa (eye worm) TK/EGFR protein kinase 0.0073 0.0858 0.0966
Brugia malayi hypothetical protein 0.0144 0.2418 0.2418
Onchocerca volvulus 0.0144 0.2418 0.2418
Echinococcus granulosus aminopeptidase N 0.0491 1 1
Schistosoma mansoni tyrosine kinase 0.0073 0.0858 0.3125
Schistosoma mansoni aminopeptidase A (M01 family) 0.0051 0.0367 0.1337
Loa Loa (eye worm) hypothetical protein 0.0346 0.6837 0.7693
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.023 0.0259
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0144 0.2418 1
Echinococcus multilocularis epidermal growth factor receptor 0.0073 0.0858 0.0858
Echinococcus granulosus epidermal growth factor receptor 0.0073 0.0858 0.0858
Schistosoma mansoni tyrosine kinase 0.0071 0.0802 0.2922
Echinococcus granulosus insulin receptor 0.0159 0.2746 0.2746
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0051 0.0367 0.0413
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0144 0.2418 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0159 0.2746 0.2746
Loa Loa (eye worm) hypothetical protein 0.0039 0.0102 0.0114
Toxoplasma gondii aminopeptidase N, putative 0.0051 0.0367 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0367 0.0413
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.2418 0.2418
Brugia malayi Furin-like cysteine rich region family protein 0.0073 0.0858 0.0858
Trypanosoma cruzi aminopeptidase, putative 0.0144 0.2418 1
Schistosoma mansoni tyrosine kinase 0.0159 0.2746 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.023 0.023
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0051 0.0367 0.0367
Brugia malayi Peptidase family M1 containing protein 0.0051 0.0367 0.0367
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0051 0.0367 0.0892
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0144 0.2418 0.2418
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0051 0.0367 0.5
Schistosoma mansoni tyrosine kinase 0.0073 0.0858 0.3125
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.2418 0.2418
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0051 0.0367 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 15 microL/min/mg Intrinsic clearance in mouse liver microsomes ChEMBL. 23742252
IC50 (functional) = 13.1 nM Cytotoxicity against human KARPAS299 cells after 2 to 3 days by luciferase reporter gene assay ChEMBL. 23742252
IC50 (binding) = 17.3 nM Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay ChEMBL. 23742252
IC50 (binding) = 510 nM Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay ChEMBL. 23742252
IC50 (ADMET) = 2517 nM Cytotoxicity against mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay ChEMBL. 23742252
IC50 (binding) = 3.02 uM Inhibition of human ERG by dofetilide binding assay ChEMBL. 23742252
INH (ADMET) = 7.3 uM Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis ChEMBL. 23742252

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 23742252
Homo sapiens ChEMBL23 23742252

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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