Detailed information for compound 1509803

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.269 | Formula: C15H11F3N4O2
  • H donors: 1 H acceptors: 2 LogP: 1.53 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c2c(F)c(F)c(c(c2c(=N)n2c1NCC2)F)C#N
  • InChi: 1S/C15H11F3N4O2/c1-2-24-15(23)9-7-8(13(20)22-4-3-21-14(9)22)10(16)6(5-19)11(17)12(7)18/h20-21H,2-4H2,1H3
  • InChiKey: BMKCZVPGJXZQJN-UHFFFAOYSA-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
Brugia malayi Nuclear hormone receptor-like 1 0.0367 0.2089 0.201
Loa Loa (eye worm) hypothetical protein 0.0611 0.3657 0.3594
Loa Loa (eye worm) steroid hormone receptor 0.1249 0.7769 0.7746
Schistosoma mansoni thyroid hormone receptor 0.0758 0.4607 0.9321
Loa Loa (eye worm) hypothetical protein 0.0611 0.3657 0.3594
Onchocerca volvulus Protein ultraspiracle homolog 0.0611 0.3657 0.2885
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0367 0.2089 0.3868
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0574 0.3419 0.3353
Loa Loa (eye worm) nuclear hormone receptor 0.0243 0.129 0.1203
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0611 0.3657 0.3594
Schistosoma mansoni RAR-like nuclear receptor 0.0611 0.3657 0.7321
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Toxoplasma gondii hypothetical protein 0.0084 0.0265 1
Brugia malayi Presenilin spe-4 0.0084 0.0265 0.0168
Loa Loa (eye worm) nuclear receptor NHR-67 0.0243 0.129 0.1203
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0611 0.3657 0.7321
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0241 0.1273 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0241 0.1273 1
Loa Loa (eye worm) DR-78 0.0243 0.129 0.1203
Echinococcus multilocularis microtubule associated protein 2 0.0808 0.4929 1
Brugia malayi hypothetical protein 0.0367 0.2089 0.201
Loa Loa (eye worm) hypothetical protein 0.0611 0.3657 0.3594
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0226 0.1177 0.109
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0243 0.129 0.0231
Schistosoma mansoni hypothetical protein 0.0147 0.0672 0.1036
Loa Loa (eye worm) hypothetical protein 0.0367 0.2089 0.201
Brugia malayi nuclear hormone receptor 0.0611 0.3657 0.3594
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0243 0.129 0.1203
Schistosoma mansoni hypothetical protein 0.0117 0.0478 0.0626
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0243 0.129 0.2617
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Brugia malayi gamma-secretase subunit aph-1 0.0574 0.3419 0.3353
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Schistosoma mansoni nuclear receptor 0.0243 0.129 0.2336
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Brugia malayi Nuclear hormone receptor-like 1 0.0367 0.2089 0.201
Echinococcus multilocularis presenilin 0.0241 0.1273 0.2582
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0147 0.0672 0.1364
Echinococcus multilocularis FTZ F1 alpha 0.0611 0.3657 0.7419
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0611 0.3657 0.7419
Echinococcus granulosus gamma secretase subunit aph 1 0.0574 0.3419 0.6329
Schistosoma mansoni steroid hormone receptor ad4bp 0.0611 0.3657 0.7321
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0243 0.129 0.2336
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0243 0.129 0.1203
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0611 0.3657 0.7321
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0359 0.2034 0.4126
Mycobacterium ulcerans short chain dehydrogenase 0.1429 0.8932 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0611 0.3657 0.7419
Echinococcus multilocularis presenilin enhancer 2 0.0226 0.1177 0.2389
Brugia malayi tailless protein 0.0243 0.129 0.1203
Brugia malayi nuclear receptor RXR 0.0367 0.2089 0.201
Loa Loa (eye worm) hypothetical protein 0.0611 0.3657 0.3594
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0611 0.3657 0.7419
Schistosoma mansoni microtubule-associated protein tau 0.0808 0.4929 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0611 0.3657 0.3594
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0611 0.3657 0.3594
Trypanosoma cruzi Aph-1 protein, putative 0.0224 0.1163 0.9136
Echinococcus multilocularis gamma secretase subunit aph 1 0.0574 0.3419 0.6935
Brugia malayi hypothetical protein 0.0367 0.2089 0.201
Echinococcus granulosus Nuclear hormone receptor HR96 0.0243 0.129 0.2388
Brugia malayi Presenilin-like protein At2g29900 0.0084 0.0265 0.0168
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0611 0.3657 0.3594
Brugia malayi orphan nuclear receptor NR2E1 0.0243 0.129 0.1203
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0611 0.3657 0.3594
Schistosoma mansoni nuclear receptor 0.0243 0.129 0.2336
Brugia malayi Steroid receptor seven-up type 2 0.0611 0.3657 0.3594
Brugia malayi hypothetical protein 0.0084 0.0265 0.0168
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0611 0.3657 0.3594
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0241 0.1273 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0611 0.3657 0.3594
Brugia malayi Nuclear hormone receptor E75 0.0243 0.129 0.1203
Brugia malayi gamma-secretase subunit pen-2 0.0226 0.1177 0.109
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0611 0.3657 0.3594
Loa Loa (eye worm) hypothetical protein 0.0611 0.3657 0.3594
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0611 0.3657 0.3594
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0611 0.3657 0.2885
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0611 0.3657 0.7321
Echinococcus multilocularis thyroid hormone receptor alpha 0.0758 0.4607 0.9346
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0611 0.3657 0.3594
Brugia malayi Presenilin spe-4 0.0084 0.0265 0.0168
Brugia malayi nuclear hormone receptor family member nhr-6 0.0243 0.129 0.1203
Onchocerca volvulus 0.0243 0.129 0.0231
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0367 0.2089 0.4238
Brugia malayi Nuclear hormone receptor-like 1 0.0611 0.3657 0.3594
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0241 0.1273 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0243 0.129 0.2388
Schistosoma mansoni retinoic acid receptor RXR 0.0726 0.4401 0.8887
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0243 0.129 0.0231
Echinococcus multilocularis Nicastrin 0.0117 0.0478 0.097
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0611 0.3657 0.7321
Loa Loa (eye worm) hypothetical protein 0.0367 0.2089 0.201
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0611 0.3657 0.3594
Loa Loa (eye worm) presenilin spe-4 0.0084 0.0265 0.0168
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0611 0.3657 0.7321
Loa Loa (eye worm) hypothetical protein 0.0117 0.0478 0.0383
Brugia malayi nuclear receptor NHR-67 0.0243 0.129 0.1203
Echinococcus granulosus nuclear receptor nhr 48 0.0243 0.129 0.2388
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0243 0.129 0.2388
Schistosoma mansoni nuclear receptor nhr-48 0.0243 0.129 0.2336
Brugia malayi nuclear receptor NHR-88 0.0611 0.3657 0.3594
Brugia malayi photoreceptor-specific nuclear receptor 0.0611 0.3657 0.3594
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0611 0.3657 0.3594
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Brugia malayi N-terminal motif family protein 0.0211 0.1085 0.0996
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0243 0.129 0.2617
Brugia malayi hypothetical protein 0.0117 0.0478 0.0383
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0611 0.3657 0.677
Schistosoma mansoni coup transcription factor 0.0611 0.3657 0.7321
Entamoeba histolytica presenilin 1 peptidase, putative 0.0241 0.1273 1
Schistosoma mansoni nuclear hormone receptor 0.0243 0.129 0.2336
Brugia malayi nuclear receptor RXR 0.0243 0.129 0.1203
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0611 0.3657 0.7419
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0181 0.0334
Mycobacterium tuberculosis Probable oxidoreductase 0.1429 0.8932 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0243 0.129 0.1203
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0243 0.129 0.2617
Echinococcus granulosus FTZ F1 alpha 0.0611 0.3657 0.677
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0611 0.3657 0.3594
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0243 0.129 0.2617
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0243 0.129 0.2388
Brugia malayi hypothetical protein 0.0084 0.0265 0.0168
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0611 0.3657 0.3594
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0243 0.129 0.2336
Brugia malayi hypothetical protein 0.0084 0.0265 0.0168
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0611 0.3657 0.3594
Echinococcus granulosus presenilin 0.0241 0.1273 0.2356
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0611 0.3657 0.3594
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0611 0.3657 0.7419
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0181 0.1936
Schistosoma mansoni nuclear hormone receptor 0.0243 0.129 0.2336
Echinococcus granulosus microtubule associated protein 2 0.0808 0.4929 0.9125
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0611 0.3657 0.3594
Loa Loa (eye worm) hypothetical protein 0.0367 0.2089 0.201
Loa Loa (eye worm) hypothetical protein 0.0611 0.3657 0.3594
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0611 0.3657 0.3594
Brugia malayi Presenilin family protein 0.0241 0.1273 0.1186
Schistosoma mansoni thyroid hormone receptor 0.0758 0.4607 0.9321
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0611 0.3657 0.677
Schistosoma mansoni gamma-secretase subunit aph-1 0.0574 0.3419 0.6819
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0068 0.016 0.1259
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0241 0.1273 1
Brugia malayi nuclear hormone receptor 0.0243 0.129 0.1203
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0181 0.0366
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0181 0.0183
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0241 0.1273 0.23
Brugia malayi hypothetical protein 0.0243 0.129 0.1203
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0611 0.3657 0.677
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0367 0.2089 0.4019
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Brugia malayi ecdysone receptor 0.0243 0.129 0.1203
Trypanosoma brucei Aph-1 protein, putative 0.0224 0.1163 0.9136
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0367 0.2089 0.201
Loa Loa (eye worm) hypothetical protein 0.0367 0.2089 0.201
Loa Loa (eye worm) hypothetical protein 0.0611 0.3657 0.3594
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Onchocerca volvulus 0.0611 0.3657 0.2885
Echinococcus multilocularis nuclear receptor nhr 48 0.0243 0.129 0.2617
Brugia malayi nuclear receptor NHR-88 0.0243 0.129 0.1203
Brugia malayi hypothetical protein 0.0243 0.129 0.1203
Onchocerca volvulus 0.0243 0.129 0.0231
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0611 0.3657 0.7321
Brugia malayi conserved hypotetical protein 0.0243 0.129 0.1203
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0726 0.4401 0.8147
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0241 0.1273 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0611 0.3657 0.677
Loa Loa (eye worm) hypothetical protein 0.0243 0.129 0.1203
Echinococcus granulosus ecdysone induced protein 78C 0.0611 0.3657 0.677
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0611 0.3657 0.3594
Echinococcus granulosus thyroid hormone receptor alpha 0.0881 0.5402 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0611 0.3657 0.677
Loa Loa (eye worm) hypothetical protein 0.0367 0.2089 0.201
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0611 0.3657 0.7419
Brugia malayi Nuclear hormone receptor E75 0.0243 0.129 0.1203
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0367 0.2089 0.4019
Brugia malayi steroid hormone receptor 0.1249 0.7769 0.7746
Schistosoma mansoni zinc finger protein 0.0243 0.129 0.2336
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0147 0.0672 0.1245
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0611 0.3657 0.3594
Loa Loa (eye worm) hypothetical protein 0.0211 0.1085 0.0996
Echinococcus multilocularis Nicastrin 0.0117 0.0478 0.097
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0241 0.1273 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0611 0.3657 0.7419
Schistosoma mansoni nuclear hormone receptor 0.0611 0.3657 0.7321
Brugia malayi Presenilin spe-4 0.0084 0.0265 0.0168
Trypanosoma cruzi Aph-1 protein, putative 0.0224 0.1163 0.9136
Brugia malayi hypothetical protein 0.0117 0.0478 0.0383
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0611 0.3657 0.677
Echinococcus granulosus presenilin enhancer 2 0.0226 0.1177 0.218
Echinococcus granulosus Nicastrin 0.0117 0.0478 0.0885

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0005 ug ml-1 Anticancer activity against human K562 cells after 24 hrs by MTT assay ChEMBL. 21316818
IC50 (functional) = 0.02 ug ml-1 Anticancer activity against human HL60 cells after 24 hrs by MTT assay ChEMBL. 21316818
IC50 (functional) = 0.04 ug ml-1 Anticancer activity against human SKOV3 cells after 24 hrs by MTT assay ChEMBL. 21316818
IC50 (functional) = 0.4 ug ml-1 Anticancer activity against human HepG2 cells after 24 hrs by MTT assay ChEMBL. 21316818
IC50 (functional) = 3.4 ug ml-1 Anticancer activity against human A431 cells after 24 hrs by MTT assay ChEMBL. 21316818
Inhibition (functional) = 11.44 % Antitumor activity against mouse H22 cells xenografted in Kunming mouse assessed as tumor growth inhibition rate at 10 mg/kg, po administered for 10 days relative to control ChEMBL. 21316818
Inhibition (functional) = 26.62 % Antitumor activity against mouse S180 cells xenografted in Kunming mouse assessed as tumor growth inhibition rate at 90 mg/kg, po administered for 10 days relative to control ChEMBL. 21316818
Inhibition (functional) = 27.52 % Antitumor activity against mouse H22 cells xenografted in Kunming mouse assessed as tumor growth inhibition rate at 30 mg/kg, po administered for 10 days relative to control ChEMBL. 21316818
Inhibition (functional) = 31.9 % Antitumor activity against mouse S180 cells xenografted in Kunming mouse assessed tumor growth inhibition rate at 90 mg/kg, po administered for 10 days relative to control ChEMBL. 21316818
Inhibition (functional) = 39.25 % Antitumor activity against mouse S180 cells xenografted in Kunming mouse assessed as tumor tumor growth inhibition rate at 10 mg/kg, po administered for 10 days relative to control ChEMBL. 21316818
Inhibition (functional) = 54.17 % Antitumor activity against mouse S180 cells xenografted in Kunming mouse assessed as tumor growth inhibition rate at 30 mg/kg, po administered for 10 days relative to control ChEMBL. 21316818

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21316818

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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