Detailed information for compound 1094534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.471 | Formula: C22H19N3OS
  • H donors: 2 H acceptors: 1 LogP: 4.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C1=NN(C(C1)c1ccccc1)C(=S)Nc1ccccc1
  • InChi: 1S/C22H19N3OS/c26-19-13-11-16(12-14-19)20-15-21(17-7-3-1-4-8-17)25(24-20)22(27)23-18-9-5-2-6-10-18/h1-14,21,26H,15H2,(H,23,27)
  • InChiKey: CGMKEYBUSRPCPE-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 tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0026 0.4337 0.581
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.5001 0.5288
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0026 0.4144 0.5551
Echinococcus granulosus lamin dm0 0.0029 0.5001 1
Onchocerca volvulus 0.0029 0.5001 0.1965
Mycobacterium ulcerans thioesterase TesA 0.0022 0.3283 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0026 0.4337 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.0028 0.473 1
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.5001 0.3936
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0017 0.2195 0.2941
Toxoplasma gondii type I fatty acid synthase, putative 0.0019 0.2515 0.3708
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0028 0.473 0.6337
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.1757 0.1083
Onchocerca volvulus 0.0046 0.9021 0.9285
Loa Loa (eye worm) hypothetical protein 0.0044 0.8637 1
Echinococcus granulosus lamin 0.0029 0.5001 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0026 0.4337 0.581
Loa Loa (eye worm) hypothetical protein 0.0029 0.5001 0.5288
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0026 0.4337 0.3131
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0028 0.473 0.6337
Mycobacterium ulcerans polyketide synthase Pks13 0.0039 0.7465 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0017 0.2195 0.2941
Loa Loa (eye worm) hypothetical protein 0.0014 0.1258 0.0436
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.4337 0.581
Loa Loa (eye worm) hypothetical protein 0.0015 0.1557 0.0823
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.473 0.6337
Schistosoma mansoni lamin 0.0029 0.5001 0.5
Loa Loa (eye worm) fatty acid synthase 0.0026 0.4253 0.4318
Echinococcus granulosus intermediate filament protein 0.0029 0.5001 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0011 0.0571 0.0765
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0028 0.473 0.6337
Onchocerca volvulus Fatty acid synthase homolog 0.0048 0.9413 1
Mycobacterium leprae Polyketide synthase Pks13 0.0039 0.7465 1
Echinococcus multilocularis lamin 0.0029 0.5001 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.473 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.3102 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.1609 0.2155
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0022 0.3283 0.4398
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.4337 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.3102 0.4155
Schistosoma mansoni lamin 0.0029 0.5001 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0022 0.3283 0.4398
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0188 0.0251
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.4337 0.581
Mycobacterium ulcerans thioesterase 0.0022 0.3283 0.4398
Brugia malayi AMP-binding enzyme family protein 0.0025 0.3922 0.2627
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0025 0.3922 0.5254
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.473 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0022 0.3185 0.4267
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0039 0.7465 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0017 0.2195 0.2941
Schistosoma mansoni intermediate filament proteins 0.0029 0.5001 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0028 0.473 0.6337
Mycobacterium leprae Probable polyketide synthase Pks1 0.0028 0.473 0.6337
Loa Loa (eye worm) intermediate filament protein 0.0029 0.5001 0.5288
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0025 0.3922 0.3889
Echinococcus multilocularis musashi 0.0029 0.5001 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0019 0.2556 0.3424
Loa Loa (eye worm) hypothetical protein 0.0029 0.4873 0.5122
Echinococcus multilocularis lamin dm0 0.0029 0.5001 1
Mycobacterium ulcerans polyketide synthase 0.0028 0.473 0.6337
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.2116 0.2574
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0039 0.7465 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.4337 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.4337 0.581
Loa Loa (eye worm) hypothetical protein 0.0014 0.1258 0.0436
Brugia malayi intermediate filament protein 0.0029 0.5001 0.3936
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0026 0.4144 0.5551
Loa Loa (eye worm) hypothetical protein 0.0014 0.1386 0.0602
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.3102 0.4155
Mycobacterium ulcerans polyketide synthase 0.0026 0.4337 0.581
Onchocerca volvulus 0.0029 0.5001 0.1965

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 248 uM Cytotoxicity against human HeLa cells ChEMBL. 20149663
IC50 (binding) = 32.1 uM Inhibition of human MAOA expressed in Pichia pastoris ChEMBL. 20149663

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

1 literature reference was collected for this gene.

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