Detailed information for compound 1236040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.488 | Formula: C24H28N2O7
  • H donors: 5 H acceptors: 7 LogP: 2.62 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@H]1C[C@@H]1Cc3c(C(=O)C1=C2O)c(O)ccc3N(C)C)O)O)C
  • InChi: 1S/C24H28N2O7/c1-9(2)15-12-8-10-7-11-13(26(3)4)5-6-14(27)17(11)20(29)16(10)21(30)24(12,33)22(31)18(19(15)28)23(25)32/h5-6,9-10,12,15,27-28,30,33H,7-8H2,1-4H3,(H2,25,32)/t10-,12-,15+,24+/m0/s1
  • InChiKey: NOVCVIHKUSKQHJ-GMASTSJYSA-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 thrombopoietin Starlite/ChEMBL No references
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
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
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0098 0.0139 0.0536
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0058 0.0216
Schistosoma mansoni hypothetical protein 0.0043 0.0019 0.0064
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.008 0.0099 0.0361
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.0322 0.1254
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.1199 0.2547 1
Trichomonas vaginalis nicotinate phosphoribosyltransferase, putative 0.0222 0.0411 0.3368
Treponema pallidum nicotinate phosphoribosyltransferase 0.0222 0.0411 1
Toxoplasma gondii thioredoxin reductase 0.0057 0.0049 0.0172
Loa Loa (eye worm) hypothetical protein 0.0098 0.0139 0.0536
Trypanosoma cruzi nicotinate phosphoribosyltransferase, putative 0.0222 0.0411 0.1376
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0058 0.0216
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0058 0.0216
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0049 0.0181
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0098 0.0139 0.0188
Brugia malayi Thioredoxin reductase 0.0057 0.0049 0.0064
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.0209 0.2137
Chlamydia trachomatis DNA polymerase I 0.0113 0.0171 0.5
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.0039 0.001 0.0026
Mycobacterium tuberculosis Probable 5'-3' exonuclease 0.008 0.0099 0.0674
Brugia malayi thymidylate synthase 0.0399 0.0798 0.1097
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.008 0.0099 0.0192
Loa Loa (eye worm) RNA binding protein 0.0061 0.0058 0.0216
Loa Loa (eye worm) pre-B cell enhancing factor 0.1199 0.2547 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.055 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.0053 0.0195
Mycobacterium ulcerans DNA polymerase I 0.0113 0.0171 0.1949
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0399 0.0798 0.2851
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0019 0.0075
Echinococcus granulosus FTZ F1 alpha 0.0391 0.078 0.3061
Mycobacterium tuberculosis Hypothetical protein 0.019 0.034 0.3883
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0113 0.0171 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.0049 0.0172
Loa Loa (eye worm) hypothetical protein 0.0197 0.0355 0.1385
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.0241 0.2561
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0058 0.0216
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.0209 0.2137
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0019 0.0064
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.0222 0.0411 1
Schistosoma mansoni hypothetical protein 0.0079 0.0097 0.0369
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.008 0.0099 0.0192
Echinococcus multilocularis FTZ F1 alpha 0.0098 0.0139 0.0536
Loa Loa (eye worm) hypothetical protein 0.0383 0.0762 0.2984
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0113 0.0171 0.1628
Giardia lamblia Telomerase catalytic subunit 0.1258 0.2676 0.5
Brugia malayi glutathione reductase 0.0057 0.0049 0.0064
Leishmania major nicotinate phosphoribosyltransferase, putative 0.0222 0.0411 0.1376
Onchocerca volvulus 0.0286 0.055 0.0547
Brugia malayi Pre-B cell enhancing factor precursor 0.1199 0.2547 0.3512
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0058 0.0216
Brugia malayi hypothetical protein 0.0147 0.0246 0.0335
Brugia malayi Pre-SET motif family protein 0.0251 0.0474 0.065
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0058 0.0216
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.0209 0.2137
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0399 0.0798 0.2974
Loa Loa (eye worm) thymidylate synthase 0.0399 0.0798 0.3125
Brugia malayi hypoxia-induced factor 1 0.0182 0.0322 0.044
Onchocerca volvulus 0.0043 0.0019 0.0016
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.019 0.034 0.1107
Echinococcus multilocularis thymidylate synthase 0.0399 0.0798 0.3125
Echinococcus multilocularis transfer RNA-Lys 0.0043 0.0019 0.0064
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.0222 0.0411 0.4828
Echinococcus granulosus single minded 2 0.0043 0.0019 0.0075
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0399 0.0798 0.2851
Brugia malayi RNA binding protein 0.0061 0.0058 0.0076
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.1199 0.2547 1
Brugia malayi PAS domain containing protein 0.0059 0.0053 0.0069
Mycobacterium ulcerans thymidylate synthase 0.0399 0.0798 1
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.1199 0.2547 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0049 0.0192
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.0241 0.2561
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0019 0.0064
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.0222 0.0411 0.1376
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0058 0.0216
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0399 0.0798 1
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.0222 0.0411 0.4828
Trypanosoma brucei telomerase reverse transcriptase 0.1258 0.2676 1
Schistosoma mansoni single-minded 0.0059 0.0053 0.0195
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1258 0.2676 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.1258 0.2676 1
Leishmania major telomerase reverse transcriptase, putative 0.1258 0.2676 1
Plasmodium falciparum telomerase reverse transcriptase 0.1258 0.2676 1
Toxoplasma gondii RNA-directed DNA polymerase 0.1258 0.2676 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0399 0.0798 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0098 0.0139 0.0188
Brugia malayi Telomerase reverse transcriptase 0.3348 0.7248 1
Mycobacterium ulcerans 5'-3' exonuclease 0.008 0.0099 0.1031
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.0209 0.2137
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0399 0.0798 0.3125
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0474 0.1851
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.0209 0.2137
Echinococcus granulosus thymidylate synthase 0.0399 0.0798 0.3133
Brugia malayi bHLH-PAS transcription factor 0.0043 0.0019 0.0022
Loa Loa (eye worm) glutathione reductase 0.0057 0.0049 0.0181
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.008 0.0099 0.0192
Schistosoma mansoni nicotinate phosphoribosyltransferase 0.0222 0.0411 0.1602
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1258 0.2676 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.0241 0.1114
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0399 0.0798 0.2851
Echinococcus granulosus tar DNA binding protein 0.0061 0.0058 0.0227
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0058 0.0076
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.0241 0.2561
Plasmodium vivax glutathione reductase, putative 0.0057 0.0049 0.0172
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0399 0.0798 0.2851
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.008 0.0099 0.0192
Brugia malayi hypothetical protein 0.019 0.034 0.0465
Onchocerca volvulus 0.0399 0.0798 0.0795
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0003 0.0011
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0098 0.0139 0.0536
Brugia malayi hypothetical protein 0.0197 0.0355 0.0486
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.008 0.0099 0.0192
Brugia malayi TAR-binding protein 0.0061 0.0058 0.0076
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0222 0.0411 0.1602
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.0209 0.0607
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0399 0.0798 0.2974
Trypanosoma brucei nicotinate phosphoribosyltransferase, putative 0.0222 0.0411 0.1376
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.0049 0.0181
Mycobacterium tuberculosis Probable reductase 0.013 0.0209 0.2137
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0098 0.0139 0.0547
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0058 0.0216
Brugia malayi hypothetical protein 0.0043 0.0019 0.0022

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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