Detailed information for compound 225536

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.366 | Formula: C18H22BrN5O7S
  • H donors: 5 H acceptors: 7 LogP: -0.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC1O[C@@H](OCCn2cnc3c2nc(N)nc3OCc2scc(c2)Br)C([C@H]([C@H]1O)O)O
  • InChi: 1S/C18H22BrN5O7S/c19-8-3-9(32-6-8)5-30-16-11-15(22-18(20)23-16)24(7-21-11)1-2-29-17-14(28)13(27)12(26)10(4-25)31-17/h3,6-7,10,12-14,17,25-28H,1-2,4-5H2,(H2,20,22,23)/t10?,12-,13-,14?,17+/m0/s1
  • InChiKey: KWSYMPFNPPNMRG-UENKNZSUSA-N  

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 O-6-methylguanine-DNA methyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to bacterial Ada regulatory protein Get druggable targets OG5_127355 All targets in OG5_127355
Treponema pallidum methylated-DNA-protein-cysteine S-methyltransferase (dat) Get druggable targets OG5_127355 All targets in OG5_127355
Candida albicans 6-O-methylguanine-DNA methylase Get druggable targets OG5_127355 All targets in OG5_127355
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127355 All targets in OG5_127355
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127355 All targets in OG5_127355
Mycobacterium tuberculosis Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra Get druggable targets OG5_127355 All targets in OG5_127355
Chlamydia trachomatis methylated-DNA protein-cysteine methyltransferase Get druggable targets OG5_127355 All targets in OG5_127355
Mycobacterium leprae PROBABLE METHYLATED-DNA--PROTEIN-CYSTEINE METHYLTRANSFERASE OGT (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA Get druggable targets OG5_127355 All targets in OG5_127355
Leishmania donovani methylated-DNA-[protein]-cysteine S-methyltransferase, putative Get druggable targets OG5_127355 All targets in OG5_127355
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative Get druggable targets OG5_127355 All targets in OG5_127355
Candida albicans 6-O-methylguanine-DNA methylase Get druggable targets OG5_127355 All targets in OG5_127355
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127355 All targets in OG5_127355
Candida albicans similar to bacterial Ada regulatory protein Get druggable targets OG5_127355 All targets in OG5_127355
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127355 All targets in OG5_127355
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative Get druggable targets OG5_127355 All targets in OG5_127355
Trichomonas vaginalis methylated-DNA--protein-cysteine methyltransferase, putative Get druggable targets OG5_127355 All targets in OG5_127355
Mycobacterium ulcerans methylated-DNA--protein-cysteine methyltransferase Ogt Get druggable targets OG5_127355 All targets in OG5_127355

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 DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3442 1 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.0375 0.0374
Brugia malayi thymidylate synthase 0.0665 0.1858 0.1857
Chlamydia trachomatis dihydrofolate reductase 0.3442 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3442 1 1
Brugia malayi hypothetical protein 0.0159 0.0375 0.0374
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.009 0.0173 0.0272
Echinococcus granulosus thymidylate synthase 0.0665 0.1858 0.182
Schistosoma mansoni chromobox protein 0.0047 0.0046 0.0042
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.009 0.0173 0.0279
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2148 0.6207 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0665 0.1858 0.1345
Echinococcus granulosus survival motor neuron protein 1 0.0159 0.0375 0.033
Mycobacterium tuberculosis Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra 0.0233 0.0592 0.0397
Treponema pallidum methylated-DNA-protein-cysteine S-methyltransferase (dat) 0.0077 0.0133 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2148 0.6207 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.009 0.0173 0.0065
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0191 0.0467 0.0753
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0665 0.1858 0.1689
Schistosoma mansoni dihydrofolate reductase 0.3442 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0159 0.0375 0.033
Mycobacterium ulcerans hypothetical protein 0.01 0.0203 0.0203
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0191 0.0467 0.0746
Mycobacterium tuberculosis Hypothetical protein 0.0316 0.0836 0.0646
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0665 0.1858 0.1855
Mycobacterium ulcerans thymidylate synthase 0.0665 0.1858 0.1858
Onchocerca volvulus 0.0665 0.1858 1
Leishmania major mitochondrial DNA polymerase beta 0.0191 0.0467 0.055
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3442 1 1
Loa Loa (eye worm) heterochromatin protein 1 0.0047 0.0046 0.0045
Mycobacterium ulcerans methylated-DNA--protein-cysteine methyltransferase Ogt 0.0233 0.0592 0.0592
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2148 0.6207 1
Brugia malayi Heterochromatin protein 1 0.0047 0.0046 0.0045
Loa Loa (eye worm) dihydrofolate reductase 0.3442 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.2148 0.6207 1
Trichomonas vaginalis methylated-DNA--protein-cysteine methyltransferase, putative 0.0077 0.0133 0.1107
Echinococcus granulosus dihydrofolate reductase 0.3442 1 1
Echinococcus multilocularis dihydrofolate reductase 0.3442 1 1
Schistosoma mansoni chromobox protein 0.0047 0.0046 0.0042
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2148 0.6207 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0191 0.0467 0.0746
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0032 0.0004 0.0003
Loa Loa (eye worm) thymidylate synthase 0.0665 0.1858 0.1857
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0077 0.0133 0.0208
Brugia malayi hypothetical protein 0.0316 0.0836 0.0835
Brugia malayi Dihydrofolate reductase 0.3442 1 1
Echinococcus multilocularis thymidylate synthase 0.0665 0.1858 0.182
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2148 0.6207 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0316 0.0836 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0316 0.0836 0.134
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0077 0.0133 0.0208

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.68 uM In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells ChEMBL. 11708909
IC50 (binding) = 0.68 uM In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells ChEMBL. 11708909

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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