Detailed information for compound 1621763

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.76 | Formula: C18H14ClNO5
  • H donors: 1 H acceptors: 2 LogP: 3.48 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(Cl)c(cc1/N=C/c1c(O)oc2c(c1=O)cccc2)OC
  • InChi: 1S/C18H14ClNO5/c1-23-15-8-13(16(24-2)7-12(15)19)20-9-11-17(21)10-5-3-4-6-14(10)25-18(11)22/h3-9,22H,1-2H3/b20-9+
  • InChiKey: LLDJGTCUSSPZHW-AWQFTUOYSA-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 ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0429 0.371 0.6044
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0642 0.6138 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0108 0.0033 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0429 0.371 0.6023
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0456 0.4015 0.6522
Mycobacterium ulcerans polyketide synthase 0.0429 0.371 0.6023
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0429 0.371 0.6044
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0148 0.0488 0.0795
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0642 0.6138 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0278 0.1985 0.4903
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0108 0.0033 0.5
Loa Loa (eye worm) hypothetical protein 0.0241 0.1551 0.2164
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0174 0.0786 0.128
Mycobacterium leprae Probable polyketide synthase Pks1 0.0456 0.4015 0.6337
Onchocerca volvulus Fatty acid synthase homolog 0.0774 0.7651 1
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0132 0.031 0.0505
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0456 0.4015 0.6522
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0284 0.2047 0.2941
Mycobacterium tuberculosis Conserved protein 0.0129 0.0279 0.0455
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0416 0.356 0.5799
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0456 0.4015 0.6541
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0429 0.371 0.6044
Mycobacterium ulcerans Type I modular polyketide synthase 0.0429 0.371 0.6023
Mycobacterium leprae Polyketide synthase Pks13 0.0642 0.6138 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0456 0.4015 0.6541
Mycobacterium ulcerans thioesterase TesA 0.0358 0.2892 0.4682
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0345 0.2751 0.4452
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0401 0.3387 0.5519
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0456 0.4015 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0429 0.371 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0284 0.2047 0.3299
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0217 0.1282 0.3136
Mycobacterium ulcerans polyketide synthase MbtD 0.0132 0.031 0.0454
Giardia lamblia Methyltransferase like 2 0.0129 0.0279 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0456 0.4015 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0456 0.4015 0.6541
Mycobacterium ulcerans Type I modular polyketide synthase 0.0429 0.371 0.6023
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0345 0.2751 0.4155
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0108 0.0033 0.5
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0108 0.0033 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0108 0.0033 0.5
Onchocerca volvulus 0.0747 0.7346 0.9285
Toxoplasma gondii type I fatty acid synthase, putative 0.0456 0.4015 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0358 0.2892 0.4711
Brugia malayi AMP-binding enzyme family protein 0.0132 0.031 0.0343
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0108 0.0033 0.5
Mycobacterium ulcerans fatty acid synthase Fas 0.0135 0.0343 0.0508
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0345 0.2751 0.4452
Leishmania major hypothetical protein, conserved 0.0129 0.0279 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0429 0.371 0.6023
Schistosoma mansoni methyltransferase-related 0.0129 0.0279 1
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0108 0.0033 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0308 0.2327 0.3791
Mycobacterium ulcerans polyketide synthase 0.0456 0.4015 0.6522
Toxoplasma gondii type I fatty acid synthase, putative 0.0306 0.2295 0.5682
Loa Loa (eye worm) hypothetical protein 0.0721 0.7048 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0401 0.3387 0.4782
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0244 0.1592 0.2593
Mycobacterium ulcerans polyketide synthase Pks13 0.0642 0.6138 1
Loa Loa (eye worm) fatty acid synthase 0.0424 0.3645 0.5149
Trichomonas vaginalis conserved hypothetical protein 0.0129 0.0279 0.5
Brugia malayi Methyltransferase-like protein 4 0.0129 0.0279 0.0306
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0108 0.0033 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0429 0.371 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0416 0.356 0.5799
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0358 0.2892 0.4398
Mycobacterium tuberculosis Hypothetical protein 0.0129 0.0279 0.0455
Brugia malayi AMP-binding enzyme family protein 0.0401 0.3387 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0351 0.2815 0.4587
Mycobacterium ulcerans polyketide synthase Pks9 0.0284 0.2047 0.3299
Loa Loa (eye worm) acyl carrier protein 0.0197 0.1058 0.1462
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0429 0.371 0.4555
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0135 0.0343 0.0558
Mycobacterium ulcerans thioesterase 0.0358 0.2892 0.4682
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0814 0.8106 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (binding) > 300 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
EC50 (binding) > 300 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
Potency (functional) 1.122 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 21.1923 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

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