Detailed information for compound 1582044

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 636.952 | Formula: C33H28Cl3N3O4
  • H donors: 0 H acceptors: 4 LogP: 6.68 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C[C@]12[C@H]3C(=O)N(C(=O)[C@H]3[C@H](N1C(=O)N(C2=O)c1cccc(c1)Cl)c1ccc(cc1)Cl)C1CCCCC1
  • InChi: 1S/C33H28Cl3N3O4/c34-21-13-9-19(10-14-21)18-33-27-26(29(40)37(30(27)41)24-6-2-1-3-7-24)28(20-11-15-22(35)16-12-20)39(33)32(43)38(31(33)42)25-8-4-5-23(36)17-25/h4-5,8-17,24,26-28H,1-3,6-7,18H2/t26-,27-,28-,33-/m1/s1
  • InChiKey: CKMZTHJACKLPMJ-UJCZQSIQSA-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.017 1
Trypanosoma cruzi hypothetical protein, conserved 0.0306 0.1163 0.1998
Mycobacterium tuberculosis Probable reductase 0.013 0.0462 0.8837
Echinococcus granulosus tar DNA binding protein 0.0125 0.044 0.0738
Loa Loa (eye worm) RNA binding protein 0.0125 0.044 0.0423
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0463 0.1793 0.3103
Brugia malayi TAR-binding protein 0.0125 0.044 0.044
Loa Loa (eye worm) hypothetical protein 0.006 0.0182 0.0165
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.145 0.5737 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.002 0.0021 0.0021
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.0359 0.2977
Onchocerca volvulus 0.0306 0.1163 0.5
Echinococcus granulosus choline O acetyltransferase 0.0306 0.1163 0.2002
Onchocerca volvulus 0.0306 0.1163 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0306 0.1163 0.1998
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0518 0.0501
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0182 0.0182
Loa Loa (eye worm) TAR-binding protein 0.0125 0.044 0.0423
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0306 0.1163 0.6445
Loa Loa (eye worm) hypothetical protein 0.2517 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.002 0.0021 0.5
Leishmania major carnitine/choline acetyltransferase, putative 0.0306 0.1163 0.1998
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.0462 0.8837
Brugia malayi Choline O-acetyltransferase 0.0306 0.1163 0.1163
Schistosoma mansoni hypothetical protein 0.0205 0.076 0.6478
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.002 0.0021 0.0005
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0463 0.1793 0.3103
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.052 1
Onchocerca volvulus 0.0306 0.1163 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.044 0.044
Schistosoma mansoni tar DNA-binding protein 0.0125 0.044 0.3686
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.002 0.0021 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.0462 0.8837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0104 0.0359 0.0596
Trypanosoma brucei trypanothione reductase 0.0057 0.017 0.0842
Schistosoma mansoni hypothetical protein 0.0205 0.076 0.6478
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0104 0.0359 0.0341
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0182 0.0165
Onchocerca volvulus 0.0306 0.1163 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.002 0.0021 0.5
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.002 0.0021 0.0005
Trichomonas vaginalis glutathione reductase, putative 0.002 0.0021 0.5
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0306 0.1163 0.1998
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.044 0.0423
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0463 0.1793 0.31
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.017 0.2985
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.017 0.0266
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.0359 0.2977
Schistosoma mansoni hypothetical protein 0.0041 0.0106 0.0772
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.017 0.0266
Loa Loa (eye worm) choline O-acetyltransferase 0.0306 0.1163 0.1147
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0306 0.1163 0.1163
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.017 0.0152
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0104 0.0359 0.0596
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0306 0.1163 0.6445
Trichomonas vaginalis mercuric reductase, putative 0.002 0.0021 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 0.044 0.3686
Schistosoma mansoni choline o-acyltransferase 0.0306 0.1163 1
Treponema pallidum NADH oxidase 0.002 0.0021 0.5
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0306 0.1163 0.1998
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0463 0.1793 1
Trypanosoma cruzi hypothetical protein, conserved 0.0306 0.1163 0.1998
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0106 0.0106
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.052 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0.0021 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0018 0.0018
Mycobacterium ulcerans flavoprotein disulfide reductase 0.002 0.0021 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 0.044 0.3686
Echinococcus multilocularis tar DNA binding protein 0.0125 0.044 0.0738
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.145 0.5737 1
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.145 0.5737 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.0462 0.8837
Leishmania major carnitine palmitoyltransferase-like protein 0.0463 0.1793 0.31
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0021 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0104 0.0359 0.0596
Echinococcus granulosus geminin 0.0205 0.076 0.1297
Echinococcus multilocularis choline O acetyltransferase 0.0306 0.1163 0.2002
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0306 0.1163 0.1998
Plasmodium falciparum thioredoxin reductase 0.0057 0.017 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.145 0.5737 1
Brugia malayi Thioredoxin reductase 0.0057 0.017 0.017
Trypanosoma cruzi hypothetical protein, conserved 0.0306 0.1163 0.1998
Schistosoma mansoni tar DNA-binding protein 0.0125 0.044 0.3686
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.0462 0.8837
Schistosoma mansoni tar DNA-binding protein 0.0125 0.044 0.3686
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0306 0.1163 0.1998
Loa Loa (eye worm) hypothetical protein 0.0041 0.0106 0.0088
Plasmodium falciparum glutathione reductase 0.0057 0.017 1
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0306 0.1163 0.6445
Echinococcus multilocularis geminin 0.0205 0.076 0.1297
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.145 0.5737 1
Brugia malayi glutathione reductase 0.0057 0.017 0.017
Leishmania major trypanothione reductase 0.0057 0.017 0.0261
Brugia malayi Choline O-acetyltransferase 0.0306 0.1163 0.1163
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.002 0.0021 0.0026
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.0359 0.2977
Loa Loa (eye worm) hypothetical protein 0.0306 0.1163 0.1147
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0463 0.1793 0.1778
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.052 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0104 0.0359 0.0596
Trypanosoma cruzi hypothetical protein, conserved 0.0306 0.1163 0.1998
Schistosoma mansoni choline o-acyltransferase 0.0306 0.1163 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0104 0.0359 0.0359
Toxoplasma gondii thioredoxin reductase 0.0057 0.017 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.052 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0018 0.0018
Brugia malayi RNA binding protein 0.0125 0.044 0.044
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.0462 0.8837
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0021 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0182 0.0182
Trypanosoma brucei hypothetical protein, conserved 0.0306 0.1163 0.6445
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0518 0.0501
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.017 0.0261
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0463 0.1793 0.1793
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0306 0.1163 0.1147
Plasmodium vivax glutathione reductase, putative 0.0057 0.017 1
Loa Loa (eye worm) glutathione reductase 0.0057 0.017 0.0152
Brugia malayi MH2 domain containing protein 0.0144 0.0518 0.0518
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0306 0.1163 0.1998

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 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) 2.6169 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) 2.9362 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) 3.9811 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1095 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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