Detailed information for compound 1397446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.834 | Formula: C22H16ClN3O2
  • H donors: 1 H acceptors: 2 LogP: 5.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1c1ccc2c(c1)c(ncn2)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C22H16ClN3O2/c23-18-4-2-1-3-16(18)15-6-7-19-17(10-15)22(26-12-25-19)24-11-14-5-8-20-21(9-14)28-13-27-20/h1-10,12H,11,13H2,(H,24,25,26)
  • InChiKey: YGMUMZXCMHTBPH-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 CDC-like kinase 4 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Serine/threonine-protein kinase Doa, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium berghei serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium yoelii protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium falciparum protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) CMGC/CLK protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Cryptosporidium parvum serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei kinetoplastid kinetochore protein 19 Get druggable targets OG5_126990 All targets in OG5_126990
Giardia lamblia Kinase, CMGC CLK Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium vivax serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Neospora caninum hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania mexicana protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium knowlesi serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei kinetoplastid kinetochore protein 10 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum expressed protein Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Theileria parva serine/threonine protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum ko:K08823 CDC-like kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania mexicana Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Cryptosporidium hominis serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Babesia bovis protein serine/threonine kinase 1 Get druggable targets OG5_126990 All targets in OG5_126990
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5014 1
Schistosoma mansoni serine/threonine protein kinase 0.0073 0.2359 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0073 0.2359 1
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0073 0.2359 0.4704
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0073 0.2359 1
Echinococcus granulosus hypothetical protein 0.0072 0.2338 0.9912
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5014 1
Onchocerca volvulus 0.0043 0.1256 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.1256 0.2505
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1256 0.2505
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1256 0.5325
Trichomonas vaginalis CMGC family protein kinase 0.0073 0.2359 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0073 0.2359 1
Onchocerca volvulus 0.0043 0.1256 0.5
Leishmania major protein kinase, putative 0.0073 0.2359 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.1256 0.2505
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0073 0.2359 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0073 0.2359 1
Brugia malayi beta-lactamase family protein 0.0043 0.1256 0.2505
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1256 0.5325
Giardia lamblia Kinase, CMGC CLK 0.0073 0.2359 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.1256 0.5
Echinococcus multilocularis dual specificity protein kinase clk2 0.0073 0.2359 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0073 0.2359 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Mycobacterium leprae Probable lipase LipE 0.0043 0.1256 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1256 0.5325
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1256 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.2338 0.4663
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0073 0.2359 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Brugia malayi Protein kinase domain containing protein 0.0073 0.2359 0.4704
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1256 0.5325
Echinococcus multilocularis 0.0072 0.2338 0.9912
Schistosoma mansoni serine/threonine protein kinase 0.0073 0.2359 1
Onchocerca volvulus 0.0043 0.1256 0.5
Brugia malayi beta-lactamase 0.0043 0.1256 0.2505
Leishmania major protein kinase, putative 0.0073 0.2359 1
Plasmodium vivax serine/threonine kinase-1, putative 0.0073 0.2359 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1256 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.5014 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1256 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.1256 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0073 0.2359 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.1256 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1256 0.2505
Plasmodium falciparum protein serine/threonine kinase-1 0.0073 0.2359 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 29.975 uM PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 30.171 uM PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 1.3115 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 3.6964 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1379, AID1770, AID1983, AID1997, AID2710, AID488872, AID488883, AID488887, AID493206, AID504421, AID504424, AID504427, AID504428, AID504429, AID504430] ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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