Detailed information for compound 1212590

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.646 | Formula: C27H32N6O3S
  • H donors: 3 H acceptors: 4 LogP: 3.89 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CCCSc1nc2c([nH]1)cccc2)C
  • InChi: 1S/C27H32N6O3S/c1-18(2)14-15-32(22(34)13-8-16-37-26-29-20-11-6-7-12-21(20)30-26)23-24(28)33(27(36)31-25(23)35)17-19-9-4-3-5-10-19/h3-7,9-12,18H,8,13-17,28H2,1-2H3,(H,29,30)(H,31,35,36)
  • InChiKey: UPMPGAPYHHIDIC-UHFFFAOYSA-N  


Substructure search Similarity search

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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Caenorhabditis elegans Protein GLD-1 Starlite/ChEMBL No references
Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1) Protein Rev Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma cruzi calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Brugia malayi tumor suppressor. Get druggable targets OG5_170288 All targets in OG5_170288
Trypanosoma brucei gambiense calpain-like cysteine peptidase, putative,antigen, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania braziliensis calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania mexicana calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania braziliensis calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania braziliensis calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania donovani calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma cruzi calpain cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei variant surface glycoprotein (VSG), putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania infantum calpain-like cysteine peptidase Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei calpain, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma cruzi calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania braziliensis calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma congolense calpain, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania mexicana calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) tumor suppressor Get druggable targets OG5_170288 All targets in OG5_170288
Leishmania infantum cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei gambiense Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei hypothetical protein Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania mexicana calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma congolense cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Leishmania infantum calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei gambiense calpain-like protein, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma cruzi calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei calpain-like cysteine peptidase, putative Get druggable targets OG5_130635 All targets in OG5_130635
Trypanosoma brucei calpain-like protein, putative Get druggable targets OG5_130635 All targets in OG5_130635
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania infantum hypothetical protein, conserved Protein Rev   116 aa 95 aa 26.3 %
Leishmania donovani hypothetical protein, conserved Protein Rev   116 aa 95 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hypothetical protein 0.0033 0.0462 0.6183
Trichomonas vaginalis glutaminase, putative 0.0308 0.7837 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0038 0.0588 0.0588
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0.0588 0.1834
Schistosoma mansoni pyruvate kinase 0.0038 0.0588 0.075
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0747 1
Schistosoma mansoni glutaminase 0.0308 0.7837 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0747 0.0219
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.3206 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0747 0.1062
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0747 0.0219
Mycobacterium ulcerans beta-lactamase 0.0043 0.0747 0.0219
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0747 0.233
Echinococcus multilocularis pyruvate kinase 0.0038 0.0588 0.7871
Brugia malayi beta-lactamase 0.0043 0.0747 0.0747
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0747 0.1062
Loa Loa (eye worm) hypothetical protein 0.0043 0.0747 0.0747
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6324 0.6324
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0747 0.0953
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0.0588 0.1834
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0548 0.0699
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.0588 0.006
Loa Loa (eye worm) hypothetical protein 0.0033 0.0462 0.0462
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.3206 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0747 1
Echinococcus multilocularis pyruvate kinase 0.003 0.0376 0.5029
Giardia lamblia Pyruvate kinase 0.0038 0.0588 1
Plasmodium vivax pyruvate kinase, putative 0.0038 0.0588 0.7871
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0512 0.6855
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0747 0.1062
Echinococcus granulosus pyruvate kinase 0.0038 0.0588 0.7871
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0747 0.0953
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0747 0.0219
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0135 0.3206 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0026 0.0283 0.0283
Loa Loa (eye worm) glutaminase 0.0308 0.7837 0.7837
Loa Loa (eye worm) hypothetical protein 0.0038 0.0588 0.0588
Mycobacterium ulcerans lipase LipD 0.0043 0.0747 0.0219
Brugia malayi hypothetical protein 0.0033 0.0462 0.0462
Brugia malayi Pre-SET motif family protein 0.0251 0.6324 0.6324
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0747 0.0747
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0747 0.0219
Mycobacterium tuberculosis Conserved protein 0.0043 0.0747 0.1062
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0747 0.1062
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0747 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0747 0.0219
Echinococcus granulosus protein quaking 0.0033 0.0462 0.6183
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0135 0.3206 1
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0588 0.0588
Mycobacterium tuberculosis Conserved protein 0.0043 0.0747 0.1062
Leishmania major pyruvate kinase 0.0038 0.0588 0.1834
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.0588 0.006
Loa Loa (eye worm) glutaminase 2 0.0308 0.7837 0.7837
Schistosoma mansoni hypothetical protein 0.0033 0.0462 0.0589
Leishmania major pyruvate kinase 0.0038 0.0588 0.1834
Plasmodium falciparum pyruvate kinase 2 0.0019 0.0098 0.1659
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.3206 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0747 1
Toxoplasma gondii pyruvate kinase PyK1 0.0038 0.0588 0.7871
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.3206 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0548 0.7331
Loa Loa (eye worm) hypothetical protein 0.0036 0.0548 0.0548
Loa Loa (eye worm) hypothetical protein 0.0043 0.0747 0.0747
Loa Loa (eye worm) hypothetical protein 0.0043 0.0747 0.0747
Onchocerca volvulus 0.0043 0.0747 0.0297
Plasmodium falciparum pyruvate kinase 0.0038 0.0588 1
Trypanosoma brucei pyruvate kinase 1 0.0038 0.0588 0.1834
Brugia malayi Temporarily assigned gene name protein 44 0.0033 0.0462 0.0462
Echinococcus multilocularis pyruvate kinase 0.0019 0.0098 0.1306
Schistosoma mansoni pyruvate kinase 0.0038 0.0588 0.075
Loa Loa (eye worm) hypothetical protein 0.0026 0.0283 0.0283
Plasmodium vivax SET domain protein, putative 0.0036 0.0548 0.7331
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.3206 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0548 0.0699
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0038 0.0588 0.0836
Echinococcus granulosus pyruvate kinase 0.0019 0.0098 0.1306
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0747 0.233
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.3206 1
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0588 0.0588
Brugia malayi beta-lactamase family protein 0.0043 0.0747 0.0747
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0747 0.233
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.3206 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0747 1
Trypanosoma brucei calpain-like protein, putative 0.0135 0.3206 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0747 0.0747
Leishmania major hypothetical protein, conserved 0.0043 0.0747 0.233
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0747 0.1062
Loa Loa (eye worm) hypothetical protein 0.0043 0.0747 0.0747
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0588 0.0588
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.3206 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.7255 0.9198
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0747 0.0219
Echinococcus multilocularis pyruvate kinase 0.0038 0.0588 0.7871
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.3206 1
Trypanosoma brucei pyruvate kinase 1, putative 0.0038 0.0588 0.1834
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0747 0.1062
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.0588 0.006
Toxoplasma gondii pyruvate kinase PyKII 0.0019 0.0098 0.1306
Trichomonas vaginalis esterase, putative 0.0043 0.0747 0.0219
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0135 0.3206 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0548 0.7331
Loa Loa (eye worm) hypothetical protein 0.0043 0.0747 0.0747
Echinococcus multilocularis protein quaking 0.0033 0.0462 0.6183
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0747 0.0747
Mycobacterium ulcerans glutaminase 0.0308 0.7837 1
Brugia malayi glutaminase DH11.1 0.0308 0.7837 0.7837
Onchocerca volvulus 0.0043 0.0747 0.0297
Plasmodium vivax pyruvate kinase 2, putative 0.0019 0.0098 0.1306
Echinococcus multilocularis pyruvate kinase 0.0019 0.0098 0.1306
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7033 1
Schistosoma mansoni hypothetical protein 0.0033 0.0462 0.0589
Mycobacterium tuberculosis Conserved protein 0.0043 0.0747 0.1062
Entamoeba histolytica pyruvate kinase, putative 0.0026 0.0283 0.5
Loa Loa (eye worm) tumor suppressor 0.0388 1 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0747 0.0219
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0548 0.7331
Echinococcus granulosus pyruvate kinase 0.0019 0.0098 0.1306
Onchocerca volvulus 0.0043 0.0747 0.0297
Echinococcus multilocularis pyruvate kinase 0.0019 0.0098 0.1306
Trypanosoma brucei calpain, putative 0.0135 0.3206 1
Chlamydia trachomatis pyruvate kinase 0.0038 0.0588 0.5
Brugia malayi Pre-SET motif family protein 0.0036 0.0548 0.0548
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0747 0.0219
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0548 0.7331
Trypanosoma brucei hypothetical protein 0.0135 0.3206 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0548 0.0699
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0548 0.0699
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.3206 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0747 1
Echinococcus granulosus pyruvate kinase 0.0038 0.0588 0.7871
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0135 0.3206 1
Brugia malayi beta-lactamase family protein 0.0043 0.0747 0.0747
Schistosoma mansoni pyruvate kinase 0.0019 0.0098 0.0124
Echinococcus granulosus pyruvate kinase 0.0019 0.0098 0.1306
Loa Loa (eye worm) beta-lactamase 0.0043 0.0747 0.0747
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.3206 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0038 0.0588 0.0588
Onchocerca volvulus 0.0286 0.7255 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0747 0.1062

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.124 uM PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459] ChEMBL. No reference
IC50 (binding) > 8.38 um PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))] ChEMBL. No reference
Potency (functional) = 0.3548 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) 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) 11.6891 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) 23.9341 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.