Detailed information for compound 944817

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.887 | Formula: C18H19ClN4O2S
  • H donors: 1 H acceptors: 4 LogP: 3.02 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)c1cnn2c1nc(NCC1CCS(=O)(=O)CC1)cc2
  • InChi: 1S/C18H19ClN4O2S/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-26(24,25)9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,22)
  • InChiKey: PBFNIXSYURIUFG-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 Pim-2 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens Pim-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Schistosoma japonicum ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative Get druggable targets OG5_134863 All targets in OG5_134863
Onchocerca volvulus Serine\/threonine protein kinase homolog Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Serine/threonine-protein kinase Pim-3 Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus granulosus proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus multilocularis proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein lipid droplet kinase (LDK) Pim-2 proto-oncogene, serine/threonine kinase 311 aa 278 aa 28.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nmda type glutamate receptor 0.008 0.0395 0.1499
Echinococcus multilocularis para nitrobenzyl esterase 0.0068 0.0312 0.1184
Mycobacterium tuberculosis Possible oxidoreductase 0.0103 0.0555 0.0271
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0103 0.0555 0.0251
Brugia malayi SWIRM domain containing protein 0.0103 0.0555 0.1046
Echinococcus multilocularis nmda type glutamate receptor 0.0083 0.0419 0.1591
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Echinococcus granulosus acetylcholinesterase 0.0402 0.2636 1
Brugia malayi Carboxylesterase family protein 0.0402 0.2636 1
Echinococcus granulosus nmda type glutamate receptor 0.0083 0.0419 0.1591
Echinococcus multilocularis 0.0103 0.0555 0.2106
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0193 0.1182 0.4485
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.032 0.2063 1
Echinococcus multilocularis acetylcholinesterase 0.0402 0.2636 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0103 0.0555 1
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0103 0.0555 0.2106
Trypanosoma cruzi UDP-galactopyranose mutase 0.0103 0.0555 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0555 0.1046
Plasmodium vivax hypothetical protein, conserved 0.0103 0.0555 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0103 0.0555 0.0271
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0193 0.1182 0.3745
Echinococcus granulosus carboxylesterase 5A 0.0402 0.2636 1
Mycobacterium ulcerans oxidoreductase 0.0103 0.0555 0.0251
Echinococcus granulosus acetylcholinesterase 0.0402 0.2636 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0555 0.1046
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0193 0.1182 0.3745
Plasmodium vivax hypothetical protein, conserved 0.0103 0.0555 1
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Brugia malayi Telomerase reverse transcriptase 0.0232 0.1455 0.4921
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0555 0.1046
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0068 0.0312 0.1184
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0068 0.0312 0.1184
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0103 0.0555 0.1046
Giardia lamblia Telomerase catalytic subunit 0.0087 0.0447 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0068 0.0312 0.1184
Echinococcus multilocularis acetylcholinesterase 0.0402 0.2636 1
Echinococcus multilocularis neuroligin 0.0068 0.0312 0.1184
Brugia malayi Carboxylesterase family protein 0.0402 0.2636 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1358 0.9284 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0103 0.0555 1
Toxoplasma gondii histone lysine-specific demethylase 0.0103 0.0555 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0103 0.0555 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0078 0.0385 1
Echinococcus granulosus neuroligin 0.0068 0.0312 0.1184
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Schistosoma mansoni amine oxidase 0.0103 0.0555 0.1046
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0402 0.2636 1
Brugia malayi Protein kinase domain containing protein 0.0193 0.1182 0.3745
Brugia malayi hypothetical protein 0.0103 0.0555 0.1046
Schistosoma mansoni serine/threonine protein kinase 0.0193 0.1182 0.3745
Chlamydia trachomatis protoporphyrinogen oxidase 0.0103 0.0555 0.5
Loa Loa (eye worm) carboxylesterase 0.0402 0.2636 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0193 0.1182 0.3745
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Echinococcus multilocularis carboxylesterase 5A 0.0402 0.2636 1
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1461 1 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0103 0.0555 0.2106
Leishmania major UDP-galactopyranose mutase 0.0103 0.0555 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0193 0.1182 0.4971
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0103 0.0555 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0078 0.0385 1
Mycobacterium ulcerans monoamine oxidase 0.0103 0.0555 0.0251
Schistosoma mansoni amine oxidase 0.0103 0.0555 0.1046
Echinococcus multilocularis protoporphyrinogen oxidase 0.0103 0.0555 0.2106
Echinococcus granulosus BC026374 protein S09 family 0.0068 0.0312 0.1184
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0103 0.0555 0.1046
Loa Loa (eye worm) hypothetical protein 0.0103 0.0555 0.1046
Mycobacterium ulcerans dehydrogenase 0.0103 0.0555 0.0251
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0193 0.1182 0.4485
Echinococcus granulosus lysine specific histone demethylase 1A 0.0103 0.0555 0.2106
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0078 0.0385 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0103 0.0555 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0103 0.0555 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0068 0.0312 0.4617
Loa Loa (eye worm) hypothetical protein 0.0402 0.2636 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0103 0.0555 0.1046
Onchocerca volvulus 0.0103 0.0555 0.1388
Echinococcus granulosus glutamate receptor NMDA 0.0076 0.037 0.1402
Loa Loa (eye worm) acetylcholinesterase 1 0.0402 0.2636 1
Loa Loa (eye worm) hypothetical protein 0.0402 0.2636 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0103 0.0555 1
Echinococcus multilocularis nmda type glutamate receptor 0.008 0.0395 0.1499
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0103 0.0555 1
Trypanosoma brucei telomerase reverse transcriptase 0.0087 0.0447 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0076 0.037 0.1402
Echinococcus granulosus para nitrobenzyl esterase 0.0068 0.0312 0.1184
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0385 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0555 0.1046
Loa Loa (eye worm) hypothetical protein 0.0103 0.0555 0.1046
Schistosoma mansoni glutamate receptor NMDA 0.0099 0.053 0.0938
Trichomonas vaginalis spcc417.12 protein, putative 0.0068 0.0312 0.4617

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 164 nM Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay ChEMBL. 25589932
IC50 (binding) = 164 nM Kinase-Glo Assay BINDINGDB. No reference
IC50 (binding) = 2070 nM Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay ChEMBL. 25589932

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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