Detailed information for compound 79178

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.042 | Formula: C28H37ClO8
  • H donors: 2 H acceptors: 6 LogP: 2.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)[C@H](O)[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)Cl)C(=O)COC(=O)CC
  • InChi: 1S/C28H37ClO8/c1-6-21(32)36-14-20(31)28(37-22(33)7-2)15(3)12-19-18-9-8-16-13-17(30)10-11-25(16,4)27(18,29)24(35)23(34)26(19,28)5/h10-11,13,15,18-19,23-24,34-35H,6-9,12,14H2,1-5H3/t15-,18?,19-,23+,24-,25-,26+,27-,28-/m0/s1
  • InChiKey: NHTYTGQOTHLSBK-YUOMFCPUSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0473 0.0569 0.0301
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.161 0.2389 0.2255
Echinococcus multilocularis dihydrofolate reductase 0.0473 0.0569 0.0301
Echinococcus multilocularis thymidylate synthase 0.6116 0.9598 1
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0375 0.0412 0.0412
Treponema pallidum thymidylate kinase (tmk) 0.0298 0.029 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.6367 1 1
Trypanosoma brucei RNA helicase, putative 0.032 0.0326 0.0104
Mycobacterium tuberculosis Hypothetical protein 0.2909 0.4468 0.4489
Trypanosoma brucei thymidylate kinase, putative 0.0298 0.029 0.0067
Brugia malayi Dihydrofolate reductase 0.0473 0.0569 0.0301
Leishmania major thymidylate kinase-like protein 0.0298 0.029 0.029
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0473 0.0569 0.0301
Mycobacterium ulcerans thymidylate synthase 0.6116 0.9598 1
Trichomonas vaginalis conserved hypothetical protein 0.2909 0.4468 1
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0375 0.0412 0.0412
Schistosoma mansoni dihydrofolate reductase 0.0473 0.0569 0.0301
Trypanosoma brucei thymidylate kinase, putative 0.0298 0.029 0.0067
Trichomonas vaginalis thymidylate kinase, putative 0.0298 0.029 0.0154
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0298 0.029 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.161 0.2389 0.2255
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.6116 0.9598 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.6367 1 1
Schistosoma mansoni hypothetical protein 0.032 0.0326 0.0039
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.6367 1 1
Trichomonas vaginalis thymidylate kinase, putative 0.0298 0.029 0.0154
Loa Loa (eye worm) thymidylate synthase 0.6116 0.9598 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.161 0.2389 0.2255
Chlamydia trachomatis dihydrofolate reductase 0.0473 0.0569 1
Brugia malayi thymidylate synthase 0.6116 0.9598 1
Brugia malayi dihydrofolate reductase family protein 0.0473 0.0569 0.0301
Entamoeba histolytica Thymidylate kinase, putative 0.0298 0.029 1
Echinococcus granulosus dihydrofolate reductase 0.0473 0.0569 0.0301
Loa Loa (eye worm) dihydrofolate reductase 0.0473 0.0569 0.0301
Giardia lamblia CDC8 0.0298 0.029 1
Trypanosoma cruzi thymidylate kinase, putative 0.0298 0.029 0.029
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.6367 1 1
Echinococcus granulosus thymidylate synthase 0.6116 0.9598 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.6116 0.9598 1
Leishmania major thymidine kinase, putative 0.0257 0.0224 0.0224
Trypanosoma cruzi thymidine kinase, putative 0.0257 0.0224 0.0224
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0375 0.0412 0.0412
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.6367 1 1
Onchocerca volvulus 0.6116 0.9598 1
Brugia malayi hypothetical protein 0.2909 0.4468 0.4489
Trypanosoma cruzi thymidine kinase, putative 0.0257 0.0224 0.0224
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.6116 0.9598 1
Trypanosoma cruzi thymidylate kinase, putative 0.0298 0.029 0.029
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0473 0.0569 0.0301
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0375 0.0412 0.0193
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2909 0.4468 0.4468

Activities

Activity type Activity value Assay description Source Reference
ED100 (functional) = 160 ug ED100 of was measured in the TPA induced mouse ear edema assay. ChEMBL. 2362263
ED100 (functional) = 160 ug ED100 of was measured in the TPA induced mouse ear edema assay. ChEMBL. 2362263
Potency (functional) = 0 % Systemic Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 10 ug/mouse. ChEMBL. 2362263
Potency (functional) = 0 % Systemic Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 10 ug/mouse. ChEMBL. 2362263
Potency (functional) = 5 % Systemic Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 40 ugm/mouse. ChEMBL. 2362263
Potency (functional) = 5 % Systemic Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 40 ugm/mouse. ChEMBL. 2362263
Potency (functional) = 15.7 % Atrophogenicity potency of the compound was observed in mouse at 200 ug/mouse. ChEMBL. 2362263
Potency (functional) = 15.7 % Atrophogenicity potency of the compound was observed in mouse at 200 ug/mouse. ChEMBL. 2362263
Potency (functional) = 21 % Systemic Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 100 ug/mouse. ChEMBL. 2362263
Potency (functional) = 21 % Systemic Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 100 ug/mouse. ChEMBL. 2362263
Potency (functional) = 41 % Topical Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 10 ug/mouse. ChEMBL. 2362263
Potency (functional) = 41 % Topical Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 10 ug/mouse. ChEMBL. 2362263
Potency (functional) = 67 % Topical Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 40 ugm/mouse. ChEMBL. 2362263
Potency (functional) = 67 % Topical Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 40 ugm/mouse. ChEMBL. 2362263
Potency (functional) = 81 % Topical Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 100 ug/mouse. ChEMBL. 2362263
Potency (functional) = 81 % Topical Antiinflammatory activity was measured in the TPA induced mouse ear edema assay at 100 ug/mouse. ChEMBL. 2362263
Skin thickness (functional) = 13.92 Skin thickness of mouse was measured at 200 ug/mouse ChEMBL. 2362263
Systemic effect (functional) = 0 % Percentage systemic effect to assess the degree of absorption was measured 40 ugm/mouse. ChEMBL. 2362263
Systemic effect (functional) = 0 % Percentage systemic effect to assess the degree of absorption was measured 40 ugm/mouse. ChEMBL. 2362263
Systemic effect (functional) = 2 % Percentage systemic effect to assess the degree of absorption was measured at 10 ug/mouse. ChEMBL. 2362263
Systemic effect (functional) = 2 % Percentage systemic effect to assess the degree of absorption was measured at 10 ug/mouse. ChEMBL. 2362263
Systemic effect (functional) = 4 % Percentage systemic effect to assess the degree of absorption was measured at 10 ug/mouse. ChEMBL. 2362263
Systemic effect (functional) = 4 % Percentage systemic effect to assess the degree of absorption was measured at 10 ug/mouse. ChEMBL. 2362263
Systemic effect (functional) = 5 % Percentage systemic effect to assess the degree of absorption was measured at 100 ug/mouse. ChEMBL. 2362263
Systemic effect (functional) = 5 % Percentage systemic effect to assess the degree of absorption was measured at 100 ug/mouse. ChEMBL. 2362263
Systemic effect (functional) = 13 % Percentage systemic effect to assess the degree of absorption was measured 40 ugm/mouse. ChEMBL. 2362263
Systemic effect (functional) = 13 % Percentage systemic effect to assess the degree of absorption was measured 40 ugm/mouse. ChEMBL. 2362263
Systemic effect (functional) = 14 % Percentage systemic effect to assess the degree of absorption was measured at 100 ug/mouse. ChEMBL. 2362263
Systemic effect (functional) = 14 % Percentage systemic effect to assess the degree of absorption was measured at 100 ug/mouse. ChEMBL. 2362263

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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