Detailed information for compound 1423631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.867 | Formula: C19H17ClN2O5S
  • H donors: 1 H acceptors: 4 LogP: 2.7 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCC(=O)c1ccccc1Cl)CCCNC1=NS(=O)(=O)c2c1cccc2
  • InChi: 1S/C19H17ClN2O5S/c20-15-8-3-1-6-13(15)16(23)12-27-18(24)10-5-11-21-19-14-7-2-4-9-17(14)28(25,26)22-19/h1-4,6-9H,5,10-12H2,(H,21,22)
  • InChiKey: CZQNMWSBMCRXSL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0162 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0115 0.5042 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0026 0.0029
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0062 0.2127 0.4155
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1625 0.1808
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0162 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0708 0.0618
Mycobacterium ulcerans fatty acid synthase Fas 0.0024 0.0054 0.0056
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0044 0.1129 0.224
Loa Loa (eye worm) hypothetical protein 0.0053 0.1625 0.1657
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.8988 0.8988
Echinococcus multilocularis geminin 0.0205 1 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0081 0.3215 0.6376
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1625 0.1808
Giardia lamblia Methyltransferase like 2 0.0023 0 0.5
Loa Loa (eye worm) fatty acid synthase 0.0076 0.2896 0.3097
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0162 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0055 0.1735 0.5152
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0039 0.0862 0.2294
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0077 0.2952 0.3284
Mycobacterium ulcerans Type I modular polyketide synthase 0.0077 0.2952 0.5834
Mycobacterium ulcerans polyketide synthase 0.0077 0.2952 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0115 0.5042 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0072 0.2675 0.5305
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0162 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0062 0.2127 0.4188
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0072 0.2675 0.2847
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0145 0.6735 0.7493
Mycobacterium ulcerans thioesterase 0.0064 0.2248 0.443
Mycobacterium leprae Polyketide synthase Pks13 0.0115 0.5042 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0064 0.2248 0.4459
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0162 0.5
Onchocerca volvulus 0.0133 0.6081 0.9285
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0081 0.3215 0.6337
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0081 0.3215 0.6357
Mycobacterium ulcerans polyketide synthase 0.0081 0.3215 0.6357
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0062 0.2127 0.4188
Loa Loa (eye worm) hypothetical protein 0.0043 0.1094 0.1056
Loa Loa (eye worm) acyl carrier protein 0.0035 0.067 0.0575
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0186 0.8988 1
Leishmania major hypothetical protein, conserved 0.0026 0.0162 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0074 0.2823 0.5599
Mycobacterium ulcerans polyketide synthase Pks9 0.0051 0.1521 0.2981
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0115 0.5042 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0081 0.3215 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0081 0.3215 0.6376
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0051 0.1521 0.2941
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0077 0.2952 0.581
Trichomonas vaginalis conserved hypothetical protein 0.0023 0 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0081 0.3215 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0026 0.018 0.0356
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0081 0.3215 0.6337
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0024 0.0054 0.0108
Onchocerca volvulus Fatty acid synthase homolog 0.0138 0.6343 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1625 0.1657
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0077 0.2952 0.5856
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0024 0.0026 0.0052
Mycobacterium ulcerans Type I modular polyketide synthase 0.0077 0.2952 0.5834
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0708 0.0788
Schistosoma mansoni hypothetical protein 0.0036 0.0708 0.0708
Brugia malayi AMP-binding enzyme family protein 0.0072 0.2675 0.2976
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.005 0.1468 0.4278
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0162 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.8988 0.8988
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0077 0.2952 0.5834
Mycobacterium ulcerans thioesterase TesA 0.0064 0.2248 0.443
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0077 0.2952 0.5856
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.5825 0.6416
Brugia malayi hypothetical protein 0.0026 0.0162 0.018
Mycobacterium ulcerans Type I modular polyketide synthase 0.0077 0.2952 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0077 0.2952 0.581
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0186 0.8988 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0074 0.2823 0.5599
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0051 0.1521 0.2981
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0031 0.0436 0.0864
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0081 0.3215 0.6357
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0077 0.2952 0.5856
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.8988 0.8988
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0081 0.3215 0.6376
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0064 0.2248 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0055 0.1762 0.3495
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0063 0.2182 0.4329

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6626 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 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) 20.7865 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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