Detailed information for compound 1643893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.693 | Formula: C40H30N4
  • H donors: 4 H acceptors: 0 LogP: 9.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: c1cc(cc(c1)C(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)C(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
  • InChi: 1S/C40H30N4/c1-5-16-35-27(12-1)31(21-41-35)39(32-22-42-36-17-6-2-13-28(32)36)25-10-9-11-26(20-25)40(33-23-43-37-18-7-3-14-29(33)37)34-24-44-38-19-8-4-15-30(34)38/h1-24,39-44H
  • InChiKey: JRPUXWJHJQXERQ-UHFFFAOYSA-N  

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 leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.05 0.4581 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0471 0.4204 0.4204
Onchocerca volvulus 0.082 0.87 0.9285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.05 0.4581 0.4581
Loa Loa (eye worm) AMP-binding enzyme family protein 0.044 0.3806 0.3889
Mycobacterium ulcerans thioesterase TesA 0.0392 0.3192 0.3192
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0471 0.4204 0.4204
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0704 0.7207 0.7207
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0457 0.4018 0.4018
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0379 0.3018 0.3018
Loa Loa (eye worm) hypothetical protein 0.0264 0.1535 0.0823
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.044 0.3806 0.3806
Mycobacterium tuberculosis Probable thioesterase TesA 0.0392 0.3192 0.3192
Onchocerca volvulus Fatty acid synthase homolog 0.0849 0.9077 1
Mycobacterium ulcerans thioesterase 0.0392 0.3192 0.3192
Mycobacterium leprae Probable polyketide synthase Pks1 0.05 0.4581 0.6337
Mycobacterium ulcerans polyketide synthase 0.0471 0.4204 0.4204
Mycobacterium ulcerans Type I modular polyketide synthase 0.0471 0.4204 0.4204
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0893 0.964 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0379 0.3018 0.3018
Mycobacterium leprae Polyketide synthase Pks13 0.0704 0.7207 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0921 1 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.05 0.4581 0.4581
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0392 0.3192 0.4398
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0471 0.4204 0.4361
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0148 0.004 0.004
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0921 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0311 0.2148 0.2941
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.05 0.4581 0.4581
Mycobacterium ulcerans polyketide synthase Pks9 0.0311 0.2148 0.2148
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.019 0.0588 0.0588
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0471 0.4204 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0379 0.3018 0.4155
Loa Loa (eye worm) hypothetical protein 0.0791 0.8332 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0471 0.4204 0.4204
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0921 1 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.05 0.4581 0.4581
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0704 0.7207 0.7207
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0471 0.4204 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0268 0.1585 0.1585
Toxoplasma gondii type I fatty acid synthase, putative 0.05 0.4581 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0457 0.4018 0.4018
Mycobacterium ulcerans Type I modular polyketide synthase 0.0471 0.4204 0.4204
Toxoplasma gondii type I fatty acid synthase, putative 0.0335 0.2455 0.3708
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0921 1 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0385 0.3098 0.3098
Mycobacterium ulcerans Type I modular polyketide synthase 0.0471 0.4204 0.4204
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0921 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.05 0.4581 0.4581
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0162 0.022 0.022
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.05 0.4581 0.6337
Mycobacterium ulcerans polyketide synthase Pks13 0.0704 0.7207 0.7207
Loa Loa (eye worm) fatty acid synthase 0.0465 0.4124 0.4318
Brugia malayi AMP-binding enzyme family protein 0.044 0.3806 0.3948
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0338 0.2495 0.2495
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0921 1 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0148 0.004 0.004
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0921 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0311 0.2148 0.2148
Mycobacterium ulcerans polyketide synthase 0.05 0.4581 0.4581
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0306 0.2072 0.2574
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0471 0.4204 0.4204

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 32 % Growth inhibition of human MCF7 cells at 20 uM after 48 hrs by MTT assay ChEMBL. 22277074

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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