Detailed information for compound 1646623

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 603.693 | Formula: C33H29N7O3S
  • H donors: 2 H acceptors: 4 LogP: 5.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)C(=O)Nc1cccc(c1)c1nc2n(c1c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1)ccs2
  • InChi: 1S/C33H29N7O3S/c1-42-27-7-3-5-23(21-27)31(41)35-25-6-2-4-22(20-25)29-30(40-16-19-44-33(40)38-29)28-12-13-34-32(37-28)36-24-8-10-26(11-9-24)39-14-17-43-18-15-39/h2-13,16,19-21H,14-15,17-18H2,1H3,(H,35,41)(H,34,36,37)
  • InChiKey: JSTYJPKRWKKHLB-UHFFFAOYSA-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 cyclin-dependent kinase 19 Starlite/ChEMBL No references
Homo sapiens protein tyrosine kinase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Loa Loa (eye worm) CMGC/CDK/CDK8 protein kinase Get druggable targets OG5_129229 All targets in OG5_129229
Echinococcus granulosus protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129229 All targets in OG5_129229
Loa Loa (eye worm) TK/FAK protein kinase Get druggable targets OG5_130513 All targets in OG5_130513
Candida albicans Cyclin-dependent serine/threonin protein kinase Get druggable targets OG5_129229 All targets in OG5_129229
Loa Loa (eye worm) gastrulation defective protein 1 Get druggable targets OG5_129229 All targets in OG5_129229
Candida albicans Cyclin-dependent serine/threonin protein kinase Get druggable targets OG5_129229 All targets in OG5_129229
Echinococcus granulosus cyclin dependent kinase 19 Get druggable targets OG5_129229 All targets in OG5_129229
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129229 All targets in OG5_129229
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus multilocularis cyclin dependent kinase 19 Get druggable targets OG5_129229 All targets in OG5_129229
Schistosoma japonicum ko:K02208 cyclin-dependent kinase 8/11, putative Get druggable targets OG5_129229 All targets in OG5_129229
Schistosoma japonicum Protein tyrosine kinase 2 beta, putative Get druggable targets OG5_130513 All targets in OG5_130513
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
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0457 0.4383 0.5856
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0157 0.0267 0.0356
Loa Loa (eye worm) TK/FAK protein kinase 0.0309 0.2346 0.2477
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0486 0.4773 0.6357
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0302 0.2258 0.2981
Mycobacterium ulcerans fatty acid synthase Fas 0.0144 0.0081 0.0056
Loa Loa (eye worm) CMGC/CDK/CDK8 protein kinase 0.0158 0.0278 0.0009
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0141 0.0039 0.0052
Giardia lamblia Methyltransferase like 2 0.0138 0 0.5
Onchocerca volvulus 0.0796 0.9028 0.9285
Echinococcus multilocularis protein tyrosine kinase 0.0305 0.2296 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0486 0.4773 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0457 0.4383 0.5856
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0329 0.2616 0.3495
Loa Loa (eye worm) hypothetical protein 0.0768 0.8648 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0486 0.4773 0.6357
Loa Loa (eye worm) hypothetical protein 0.0256 0.1625 0.1617
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0368 0.3157 0.4188
Echinococcus granulosus protein tyrosine kinase 0.0305 0.2296 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0457 0.4383 0.5834
Mycobacterium tuberculosis Probable thioesterase TesA 0.0381 0.3337 0.4459
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.026 0.1676 0.224
Toxoplasma gondii type I fatty acid synthase, putative 0.0326 0.2576 0.3708
Brugia malayi Protein kinase domain containing protein 0.0309 0.2346 0.2346
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0374 0.324 0.4329
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0457 0.4383 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0684 0.7486 1
Trichomonas vaginalis conserved hypothetical protein 0.0138 0 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0457 0.4383 0.5834
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0427 0.3971 0.4417
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0144 0.0081 0.0108
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0381 0.3337 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0368 0.3157 0.4155
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0457 0.4383 0.4383
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0368 0.3157 0.4188
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0302 0.2258 0.2941
Mycobacterium ulcerans thioesterase TesA 0.0381 0.3337 0.443
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0486 0.4773 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0185 0.0647 0.0864
Mycobacterium ulcerans Type I modular polyketide synthase 0.0457 0.4383 0.5834
Mycobacterium ulcerans polyketide synthase 0.0486 0.4773 0.6357
Brugia malayi AMP-binding enzyme family protein 0.0141 0.0039 0.0039
Schistosoma mansoni serine/threonine protein kinase 0.0158 0.0278 0.121
Onchocerca volvulus Fatty acid synthase homolog 0.0824 0.9418 1
Mycobacterium ulcerans polyketide synthase 0.0457 0.4383 0.5834
Brugia malayi Protein kinase domain containing protein 0.0158 0.0278 0.0278
Toxoplasma gondii type I fatty acid synthase, putative 0.0486 0.4773 1
Mycobacterium leprae Polyketide synthase Pks13 0.0684 0.7486 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0486 0.4773 0.6337
Loa Loa (eye worm) fatty acid synthase 0.0451 0.43 0.481
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0457 0.4383 0.5856
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0486 0.4773 0.6376
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0457 0.4383 0.581
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0427 0.3971 0.5305
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0443 0.4191 0.5599
Mycobacterium ulcerans polyketide synthase Pks9 0.0302 0.2258 0.2981
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0443 0.4191 0.5599
Leishmania major hypothetical protein, conserved 0.0138 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0486 0.4773 0.6376
Brugia malayi AMP-binding enzyme family protein 0.0427 0.3971 0.3971
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0457 0.4383 0.581
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0684 0.7486 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0297 0.218 0.2574
Schistosoma mansoni tyrosine kinase 0.0305 0.2296 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0684 0.7486 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0486 0.4773 0.6376
Mycobacterium ulcerans thioesterase 0.0381 0.3337 0.443
Loa Loa (eye worm) acyl carrier protein 0.021 0.0995 0.0865

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6 ChEMBL. No reference
Ki (functional) = 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2 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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