Detailed information for compound 1712655

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.649 | Formula: C30H40N2O5
  • H donors: 1 H acceptors: 3 LogP: 4.13 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@]12CCCCC=C2N(C(=O)[C@@H](C1)CC(=O)NCC12CC3CC(C2)CC(C1)C3)Cc1ccco1
  • InChi: 1S/C30H40N2O5/c1-36-28(35)30-8-4-2-3-7-25(30)32(18-24-6-5-9-37-24)27(34)23(17-30)13-26(33)31-19-29-14-20-10-21(15-29)12-22(11-20)16-29/h5-7,9,20-23H,2-4,8,10-19H2,1H3,(H,31,33)/t20?,21?,22?,23-,29?,30+/m1/s1
  • InChiKey: FQRCUXCVUQNVQP-GSRJPJLQSA-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
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0074 0.0489 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0304 0.509 0.6456
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0074 0.0489 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0228 0.3573 0.4314
Mycobacterium ulcerans polyketide synthase 0.0304 0.509 0.6436
Brugia malayi AMP-binding enzyme family protein 0.0091 0.0821 0.0821
Mycobacterium ulcerans Type I modular polyketide synthase 0.0286 0.4725 0.5924
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0286 0.4725 0.5701
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0091 0.0821 0.0517
Brugia malayi AMP-binding enzyme family protein 0.0275 0.4515 0.4515
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0074 0.0489 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0286 0.4725 0.5701
Loa Loa (eye worm) hypothetical protein 0.0156 0.2134 0.2444
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0304 0.509 0.6241
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0228 0.3573 0.4314
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0186 0.2729 0.3133
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0304 0.509 0.6436
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0074 0.0489 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0191 0.2832 0.5092
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0304 0.509 0.6241
Mycobacterium ulcerans polyketide synthase 0.0286 0.4725 0.5924
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0286 0.4725 0.4725
Loa Loa (eye worm) hypothetical protein 0.0486 0.873 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0286 0.4721 0.5942
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0167 0.2359 0.2657
Schistosoma mansoni methyltransferase-related 0.0089 0.0785 1
Loa Loa (eye worm) acyl carrier protein 0.0135 0.1719 0.1969
Mycobacterium tuberculosis Hypothetical protein 0.0089 0.0785 0.0466
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0245 0.392 0.4513
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0275 0.4515 0.5655
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0286 0.4725 0.5947
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0304 0.509 0.6456
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0228 0.3573 0.4002
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0074 0.0489 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0074 0.0489 0.056
Mycobacterium leprae Probable polyketide synthase Pks1 0.0304 0.509 0.6241
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0149 0.1988 0.3257
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0089 0.0102
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0092 0.0858 0.0568
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0074 0.0489 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.0785 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0089 0.0089
Leishmania major hypothetical protein, conserved 0.0089 0.0785 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0093 0.0861 0.0572
Mycobacterium leprae Polyketide synthase Pks13 0.0431 0.7638 1
Onchocerca volvulus Fatty acid synthase homolog 0.0531 0.9631 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0286 0.4725 0.5924
Mycobacterium ulcerans fatty acid synthase Fas 0.0093 0.0861 0.052
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0074 0.0489 0.5
Mycobacterium ulcerans thioesterase 0.0245 0.392 0.4799
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0074 0.0489 0.6228
Mycobacterium ulcerans Type I modular polyketide synthase 0.0286 0.4725 0.5924
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0431 0.7638 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0245 0.392 0.4827
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0304 0.509 0.6436
Toxoplasma gondii type I fatty acid synthase, putative 0.021 0.3204 0.59
Mycobacterium ulcerans polyketide synthase Pks9 0.0186 0.2729 0.3133
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0119 0.1392 0.1312
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0186 0.2729 0.2756
Mycobacterium ulcerans thioesterase TesA 0.0245 0.392 0.4799
Onchocerca volvulus 0.0513 0.9265 0.9285
Toxoplasma gondii type I fatty acid synthase, putative 0.0304 0.509 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0074 0.0489 0.0489
Mycobacterium ulcerans Type I modular polyketide synthase 0.0286 0.4725 0.5924
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0275 0.4515 0.5171
Mycobacterium ulcerans polyketide synthase Pks13 0.0431 0.7638 1
Brugia malayi Methyltransferase-like protein 4 0.0089 0.0785 0.0785
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0232 0.3651 0.4453
Giardia lamblia Methyltransferase like 2 0.0089 0.0785 0.5
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0074 0.0489 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0212 0.3242 0.3885
Mycobacterium tuberculosis Conserved protein 0.0089 0.0785 0.0466
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0074 0.0489 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0431 0.7638 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0286 0.4725 0.5947
Loa Loa (eye worm) fatty acid synthase 0.0291 0.4823 0.5525
Loa Loa (eye worm) hypothetical protein 0.0054 0.0089 0.0102
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0304 0.509 0.6456
Mycobacterium ulcerans polyketide synthase MbtD 0.0091 0.0821 0.0465
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0286 0.4721 0.5942
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0089 0.0089
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0286 0.4725 0.5947

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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.

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