Detailed information for compound 1584296

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.633 | Formula: C29H36N6O6
  • H donors: 4 H acceptors: 5 LogP: 2.43 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@@H](CN(C(=O)Nc2c(C)noc2C)C)Oc2c(C1=O)cccc2NC(=O)Nc1ccccc1)C
  • InChi: 1S/C29H36N6O6/c1-17-14-35(18(2)16-36)27(37)22-12-9-13-23(31-28(38)30-21-10-7-6-8-11-21)26(22)40-24(17)15-34(5)29(39)32-25-19(3)33-41-20(25)4/h6-13,17-18,24,36H,14-16H2,1-5H3,(H,32,39)(H2,30,31,38)/t17-,18+,24+/m0/s1
  • InChiKey: VTLQQWCHKNNBKE-HOOSLVGPSA-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 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
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0049 0.0028
Echinococcus multilocularis geminin 0.0205 0.0528 0.052
Onchocerca volvulus 0.0052 0.011 0.0067
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0033 0.0012
Echinococcus granulosus geminin 0.0205 0.0528 0.052
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.0054 0.0054
Entamoeba histolytica hypothetical protein 0.0037 0.0067 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3655 1 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0014 0.0014
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.0049 0.0049
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3655 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.0015 0.0008 0.0004
Loa Loa (eye worm) hypothetical protein 0.0051 0.0105 0.0101
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0099 0.0094
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0099 0.009
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0098 0.0089
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.0115 0.0072
Brugia malayi hypothetical protein 0.1739 0.474 0.4735
Entamoeba histolytica hypothetical protein 0.0037 0.0067 0.5
Mycobacterium ulcerans thymidylate synthase 0.3655 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.0054 0.0054
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.0035 0.0035
Mycobacterium ulcerans thioesterase 0.0025 0.0035 0.0014
Mycobacterium ulcerans polyketide synthase 0.0032 0.0054 0.0033
Echinococcus multilocularis tumor protein p63 0.0326 0.0863 0.0855
Schistosoma mansoni hypothetical protein 0.0205 0.0528 0.052
Entamoeba histolytica hypothetical protein 0.0037 0.0067 0.5
Brugia malayi hypothetical protein 0.0037 0.0067 0.0059
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.0054 0.0033
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0049 0.0028
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.0026 0.0026
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.002 0.0012
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.009 0.0069
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0067 0.0059
Loa Loa (eye worm) thymidylate synthase 0.3655 1 1
Mycobacterium tuberculosis Hypothetical protein 0.1739 0.474 0.474
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0008 0.0004
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3655 1 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.0025 0.0017
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.0054 0.0033
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3655 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3655 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0098 0.0093
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.3655 1 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.0035 0.0014
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.009 0.009
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.0054 0.0033
Loa Loa (eye worm) hypothetical protein 0.0033 0.0057 0.0052
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.0049 0.0028
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.0054 0.0033
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0067 0.0059
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.0123 0.0115
Echinococcus multilocularis thymidylate synthase 0.3655 1 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.0054 0.0054
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.0033 0.0012
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0099 0.009
Mycobacterium ulcerans polyketide synthase 0.003 0.0049 0.0028
Mycobacterium ulcerans thioesterase TesA 0.0025 0.0035 0.0014
Loa Loa (eye worm) hypothetical protein 0.0017 0.0013 0.0008
Echinococcus granulosus thymidylate synthase 0.3655 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.0033 0.0012
Entamoeba histolytica hypothetical protein 0.0037 0.0067 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0057 0.0049
Schistosoma mansoni hypothetical protein 0.0037 0.0067 0.0059
Trichomonas vaginalis conserved hypothetical protein 0.1739 0.474 0.5
Loa Loa (eye worm) fatty acid synthase 0.003 0.0048 0.0043
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.0049 0.0049
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0057 0.0049
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.3655 1 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.0054 0.0033
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.0049 0.0028
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0049 0.0028
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0067 0.0059
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.009 0.0069
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.0049 0.0028
Onchocerca volvulus 0.3655 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0099 0.0094
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.0034 0.0034
Schistosoma mansoni hypothetical protein 0.0205 0.0528 0.052
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.0047 0.0047
Onchocerca volvulus 0.0048 0.0098 0.0054
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.0049 0.0041
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.0044 0.0044
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.009 0.009
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3655 1 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.0044 0.0039
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.0047 0.0047
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.0054 0.0046
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0044 0.0035
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.3655 1 1
Echinococcus granulosus tumor protein p63 0.0326 0.0863 0.0855

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5174 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) 12.5893 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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