Detailed information for compound 1561673

Basic information

Technical information
  • TDR Targets ID: 1561673
  • Name: (3E)-3-[[2,4-bis(difluoromethoxy)phenyl]methy lidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinaz oline-6-carboxylic acid
  • MW: 450.34 | Formula: C21H14F4N2O5
  • H donors: 1 H acceptors: 3 LogP: 4.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(Oc1cc(ccc1/C=C/1\CCn2c1nc1cc(ccc1c2=O)C(=O)O)OC(F)F)F
  • InChi: 1S/C21H14F4N2O5/c22-20(23)31-13-3-1-10(16(9-13)32-21(24)25)7-11-5-6-27-17(11)26-15-8-12(19(29)30)2-4-14(15)18(27)28/h1-4,7-9,20-21H,5-6H2,(H,29,30)/b11-7+
  • InChiKey: MWHNPBWBFAHFAX-YRNVUSSQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3E)-3-[[2,4-bis(difluoromethoxy)phenyl]methylene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
  • (3E)-3-[2,4-bis(difluoromethoxy)benzylidene]-9-keto-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
  • T0519-3047

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Alhambra homolog 0.0035 0.146 0.2258
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.193 0.193
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.146 0.146
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.146 0.2231
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.6464 0.988
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0384 0.0384
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.6464 0.6464
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.193 0.2985
Schistosoma mansoni kinase 0.0058 0.2904 0.4493
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0072 0.3822 0.3822
Schistosoma mansoni hypothetical protein 0.0035 0.146 0.2258
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2731 0.4225
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2731 0.2731
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.6464 0.5083
Brugia malayi jmjC domain containing protein 0.0115 0.6542 0.6542
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.1139 0.1139
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.6464 0.5083
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.017 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2731 0.4225
Loa Loa (eye worm) CYP4Cod1 0.0018 0.0384 0.0384
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2731 0.4174
Trypanosoma brucei polo-like protein kinase 0.0114 0.6464 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.6464 0.6464
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.6464 0.5083
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.193 0.2949
Loa Loa (eye worm) macrophage migration inhibitory factor 0.017 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.3838 0.3838
Plasmodium falciparum macrophage migration inhibitory factor 0.017 1 1
Echinococcus multilocularis peregrin 0.0035 0.146 0.2231
Plasmodium vivax macrophage migration inhibitory factor, putative 0.017 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2731 0.4225
Brugia malayi Cytochrome P450 family protein 0.0018 0.0384 0.0384
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.193 0.2949
Trichomonas vaginalis conserved hypothetical protein 0.017 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.6464 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.6464 0.988
Echinococcus granulosus peregrin 0.0035 0.146 0.2231
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0018 0.0384 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.6464 0.5083
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.193 0.2985
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2731 0.2731
Loa Loa (eye worm) hypothetical protein 0.0035 0.146 0.146
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.146 0.2231
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.6464 0.5083
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.6464 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0384 0.0384
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.146 0.2258
Giardia lamblia Kinase, PLK 0.0114 0.6464 0.5859
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.6464 0.5083
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.6464 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.2334 0.3568
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.6464 1
Leishmania major macrophage migration inhibitory factor-like protein 0.017 1 1
Leishmania major macrophage migration inhibitory factor-like protein 0.017 1 1
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.017 1 1
Brugia malayi Cytochrome P450 family protein 0.0018 0.0384 0.0384
Brugia malayi jmjC domain containing protein 0.0043 0.193 0.193
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2731 0.4174
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.2334 0.3568
Brugia malayi Cytochrome P450 family protein 0.003 0.1139 0.1139
Brugia malayi Bromodomain containing protein 0.0035 0.146 0.146
Loa Loa (eye worm) hypothetical protein 0.006 0.3056 0.3056
Giardia lamblia Macrophage migration inhibitory factor 0.017 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2731 0.4174
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.6464 0.6322
Schistosoma mansoni jumonji domain containing protein 0.0092 0.5038 0.7795
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.6542 1
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.017 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.6464 0.5083
Brugia malayi PHD-finger family protein 0.0035 0.146 0.146
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0072 0.3822 0.3822
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2731 0.4174
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.6542 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.6213 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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
Potency (functional) 13.1154 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.