Detailed information for compound 1600667

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.443 | Formula: C28H26Cl2FN5O2
  • H donors: 3 H acceptors: 2 LogP: 5.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1F)N[C@H](C(=O)N1CCN(CC1)c1cccc(c1Cl)Cl)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C28H26Cl2FN5O2/c29-20-7-5-11-25(26(20)30)35-12-14-36(15-13-35)27(37)24(16-18-17-32-22-9-3-1-6-19(18)22)34-28(38)33-23-10-4-2-8-21(23)31/h1-11,17,24,32H,12-16H2,(H2,33,34,38)/t24-/m0/s1
  • InChiKey: HWIHUUHKNFGQSZ-DEOSSOPVSA-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
Mycobacterium ulcerans fatty acid synthase Fas 0.0209 0.0042 0.0056
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0662 0.4347 0.582
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0431 0.2154 0.2593
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0662 0.4347 0.4347
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0532 0.3114 0.4135
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0991 0.7469 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0437 0.2209 0.2957
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0209 0.0042 0.0056
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0703 0.4739 0.6345
Loa Loa (eye worm) fatty acid synthase 0.0656 0.4288 0.4332
Mycobacterium ulcerans Type I modular polyketide synthase 0.0662 0.4347 0.582
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0621 0.3957 0.5298
Mycobacterium ulcerans polyketide synthase 0.0703 0.4739 0.6345
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0226 0.0204 0.0273
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0532 0.3114 0.4168
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0703 0.4739 0.6324
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0662 0.4347 0.582
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0532 0.3114 0.4168
Mycobacterium leprae Polyketide synthase Pks13 0.0991 0.7469 1
Mycobacterium ulcerans polyketide synthase 0.0662 0.4347 0.582
Mycobacterium ulcerans thioesterase 0.0554 0.332 0.4444
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0269 0.0612 0.0819
Loa Loa (eye worm) hypothetical protein 0.037 0.1571 0.0793
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0644 0.4179 0.5594
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0662 0.4347 0.5796
Onchocerca volvulus 0.1157 0.9047 0.9285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0662 0.4347 0.582
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0703 0.4739 0.6345
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0644 0.4179 0.5594
Mycobacterium ulcerans Type I modular polyketide synthase 0.0662 0.4347 0.582
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0703 0.4739 0.6324
Onchocerca volvulus Fatty acid synthase homolog 0.1198 0.9439 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0662 0.4347 0.5796
Mycobacterium ulcerans polyketide synthase Pks13 0.0991 0.7469 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0991 0.7469 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0621 0.3957 0.3902
Loa Loa (eye worm) hypothetical protein 0.1114 0.864 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0662 0.4347 0.582
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0554 0.332 0.4413
Mycobacterium ulcerans polyketide synthase Pks9 0.0437 0.2209 0.2957
Mycobacterium leprae Probable polyketide synthase Pks1 0.0703 0.4739 0.6324
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0703 0.4739 0.6345
Brugia malayi AMP-binding enzyme family protein 0.0621 0.3957 0.3957
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0703 0.4739 0.6345
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0478 0.2594 0.3473
Mycobacterium ulcerans thioesterase TesA 0.0554 0.332 0.4444
Mycobacterium tuberculosis Probable thioesterase TesA 0.0554 0.332 0.4444
Mycobacterium ulcerans Type I modular polyketide synthase 0.0662 0.4347 0.582
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0703 0.4739 0.6345
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0437 0.2209 0.2917
Toxoplasma gondii type I fatty acid synthase, putative 0.0703 0.4739 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0378 0.1648 0.2206
Toxoplasma gondii type I fatty acid synthase, putative 0.0473 0.2553 0.3735
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0541 0.3197 0.428

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 9 mm Antibacterial activity against Escherichia coli at 30 ug/ml after 24 hrs by agar well diffusion method ChEMBL. 22209564

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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