Detailed information for compound 925107

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.932 | Formula: C22H31ClO5
  • H donors: 3 H acceptors: 4 LogP: 2.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1=C(Cl)C(=O)[C@@]2([C@H]([C@H]1O)O2)C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CO
  • InChi: 1S/C22H31ClO5/c1-12-5-6-15-20(2,11-25)7-4-8-21(15,3)14(12)9-22-18(27)16(23)13(10-24)17(26)19(22)28-22/h14-15,17,19,24-26H,1,4-11H2,2-3H3/t14-,15-,17-,19-,20-,21+,22+/m0/s1
  • InChiKey: XIDUVLQPKPDYDT-UVRBDWQOSA-N  


Substructure search Similarity search

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 tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.0385 0.0385
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0058 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0058 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0124 0.3349 0.3349
Brugia malayi hypothetical protein 0.0058 0.0029 0.0029
Brugia malayi nuclear receptor NHR-88 0.0058 0.0029 0.0029
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0058 0 0.5
Brugia malayi orphan nuclear receptor NR2E1 0.0058 0.0029 0.0029
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0073 0.0762 0.2275
Mycobacterium leprae putative cytochrome p450 0.0058 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0058 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0058 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0124 0.3349 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.3349 0.3349
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0058 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0124 0.3349 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0058 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0124 0.3349 1
Brugia malayi tailless protein 0.0058 0.0029 0.0029
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0058 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0079 0.1101 0.3289
Schistosoma mansoni thyroid hormone receptor 0.0124 0.3349 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0065 0.0385 0.0385
Brugia malayi photoreceptor-specific nuclear receptor 0.0124 0.3349 0.3349
Schistosoma mansoni nuclear receptor 0.0058 0.0029 0.0088
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0124 0.3349 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0124 0.3349 0.3349
Brugia malayi nuclear receptor NHR-67 0.0058 0.0029 0.0029
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0058 0.0029 0.0088
Echinococcus granulosus Nuclear hormone receptor HR96 0.0058 0.0029 0.0088
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0058 0 0.5
Echinococcus granulosus thyroid hormone receptor alpha 0.0058 0.0029 0.0088
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0058 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0124 0.3349 0.3349
Schistosoma mansoni zinc finger protein 0.0058 0.0029 0.0088
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0124 0.3349 1
Trypanosoma brucei cytochrome P450, putative 0.0058 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0058 0 0.5
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0058 0.0029 0.0088
Onchocerca volvulus 0.0124 0.3349 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0058 0 0.5
Brugia malayi Nuclear hormone receptor E75 0.0058 0.0029 0.0029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0124 0.3349 0.3349
Onchocerca volvulus Protein ultraspiracle homolog 0.0124 0.3349 1
Echinococcus multilocularis FTZ F1 alpha 0.0124 0.3349 1
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.0385 0.0385
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0058 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0068 0.0519 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0124 0.3349 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0124 0.3349 0.3349
Echinococcus multilocularis nuclear receptor nhr 48 0.0058 0.0029 0.0088
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0058 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0124 0.3349 1
Schistosoma mansoni nuclear hormone receptor 0.0058 0.0029 0.0088
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0124 0.3349 0.3349
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0124 0.3349 0.3349
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0124 0.3349 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0124 0.3349 0.3349
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0058 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0058 0 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0058 0.0029 0.0088
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0058 0.0029 0.0029
Echinococcus multilocularis ecdysone induced protein 78C 0.0124 0.3349 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0058 0 0.5
Brugia malayi nuclear receptor RXR 0.0065 0.0385 0.0385
Echinococcus multilocularis thyroid hormone receptor alpha 0.0124 0.3349 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0065 0.0385 0.1149
Mycobacterium leprae Conserved hypothetical protein 0.0058 0 0.5
Brugia malayi Nuclear hormone receptor E75 0.0058 0.0029 0.0029
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0058 0 0.5
Brugia malayi nuclear hormone receptor family member nhr-6 0.0058 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0124 0.3349 0.3349
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0124 0.3349 0.3349
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0124 0.3349 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0058 0 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0058 0 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0058 0 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0058 0.0029 0.0088
Loa Loa (eye worm) hypothetical protein 0.0124 0.3349 0.3349
Brugia malayi hypothetical protein 0.0065 0.0385 0.0385
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0124 0.3349 0.3349
Echinococcus granulosus nuclear receptor nhr 48 0.0058 0.0029 0.0088
Loa Loa (eye worm) hypothetical protein 0.0124 0.3349 0.3349
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0058 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0058 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0124 0.3349 0.3349
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0058 0 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0058 0.0029 0.0088
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0124 0.3349 0.3349
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0124 0.3349 1
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0058 0 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0058 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0254 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0058 0.0029 0.0088
Brugia malayi hypothetical protein 0.0058 0.0029 0.0029
Brugia malayi Steroid receptor seven-up type 2 0.0124 0.3349 0.3349
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0058 0 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0058 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0124 0.3349 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0124 0.3349 0.3349
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0058 0 0.5
Loa Loa (eye worm) nuclear receptor NHR-67 0.0058 0.0029 0.0029
Brugia malayi steroid hormone receptor 0.0124 0.3349 0.3349
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0124 0.3349 0.3349
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0124 0.3349 0.3349
Loa Loa (eye worm) nuclear hormone receptor 0.0058 0.0029 0.0029
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0065 0.0385 0.0385
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0068 0.0519 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0058 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0124 0.3349 0.3349
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0124 0.3349 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.3349 0.3349
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0124 0.3349 0.3349
Brugia malayi nuclear hormone receptor family member odr-7 0.0058 0.0029 0.0029
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.0385 0.0385
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0124 0.3349 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0058 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0124 0.3349 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0124 0.3349 1
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0058 0 0.5
Schistosoma mansoni nuclear receptor 0.0058 0.0029 0.0088
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0124 0.3349 1
Leishmania major cytochrome p450-like protein 0.0058 0 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0065 0.0385 0.1149
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0058 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0124 0.3349 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0124 0.3349 0.3349
Schistosoma mansoni voltage-gated potassium channel 0.0079 0.1101 0.3289
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0124 0.3349 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0124 0.3349 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0124 0.3349 0.3349
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0124 0.3349 0.3349
Schistosoma mansoni coup transcription factor 0.0124 0.3349 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0058 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0124 0.3349 0.3349
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Brugia malayi nuclear receptor NHR-88 0.0124 0.3349 0.3349
Brugia malayi nuclear receptor RXR 0.0058 0.0029 0.0029
Schistosoma mansoni nuclear hormone receptor 0.0058 0.0029 0.0088
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0124 0.3349 0.3349
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0124 0.3349 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0385 0.0385
Loa Loa (eye worm) steroid hormone receptor 0.0124 0.3349 0.3349
Leishmania major cytochrome p450-like protein 0.0058 0 0.5
Brugia malayi conserved hypotetical protein 0.0058 0.0029 0.0029
Loa Loa (eye worm) DR-78 0.0058 0.0029 0.0029
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0058 0.0029 0.0029
Trypanosoma cruzi cytochrome P450, putative 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0063 0.0274 0.0274
Brugia malayi ecdysteroid receptor 0.0124 0.3349 0.3349
Onchocerca volvulus Bile acid receptor homolog 0.0124 0.3349 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0073 0.0762 0.2275
Loa Loa (eye worm) hypothetical protein 0.0065 0.0385 0.0385
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0058 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0124 0.3349 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0124 0.3349 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0124 0.3349 1
Schistosoma mansoni RAR-like nuclear receptor 0.0124 0.3349 1
Schistosoma mansoni thyroid hormone receptor 0.0124 0.3349 1
Brugia malayi hypothetical protein 0.0065 0.0385 0.0385
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0065 0.0385 0.1149
Loa Loa (eye worm) hypothetical protein 0.0124 0.3349 0.3349
Leishmania major cytochrome p450-like protein 0.0058 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0124 0.3349 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0058 0.0029 0.0088
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0073 0.0762 0.0762
Brugia malayi nuclear hormone receptor 0.0124 0.3349 0.3349
Schistosoma mansoni nuclear receptor nhr-48 0.0058 0.0029 0.0088
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0058 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0124 0.3349 0.3349
Brugia malayi ecdysone receptor 0.0058 0.0029 0.0029
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0065 0.0385 0.1149
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0058 0 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0058 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0058 0.0029 0.0088
Loa Loa (eye worm) hypothetical protein 0.0058 0.0029 0.0029
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0073 0.0762 0.0762
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0058 0.0029 0.0088
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0058 0.0029 0.0088
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0058 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0124 0.3349 1
Brugia malayi nuclear hormone receptor 0.0058 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0065 0.0385 0.0385
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0058 0 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0058 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8 uM Cytotoxicity against human A549 cells assessed as inhibition of cell growth after 72 hrs by MTT assay ChEMBL. 25089733
MIC (functional) Antibacterial activity against Escherichia coli ATCC 8739 after 7 hrs by Alamar Blue assay ChEMBL. 25089733

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25089733

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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