Detailed information for compound 2151725
Basic information
Technical information
- Name: Unnamed compound
- MW: 571.212 | Formula: C29H35Cl2N5O3
-
H donors: 3
H acceptors: 2
LogP: 4.68
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CN1CCN(CC1)c1ccc(cc1NC(=O)OCc1ccccc1)C(=O)Nc1ccc(cc1)[C@@H]1C[C@H]1N.Cl.Cl
- InChi: InChI=1S/C29H33N5O3.2ClH/c1-33-13-15-34(16-14-33)27-12-9-22(17-26(27)32-29(36)37-19-20-5-3-2-4-6-20)28(35)31-23-10-7-21(8-11-23)24-18-25(24)30;;/h2-12,17,24-25H,13-16,18-19,30H2,1H3,(H,31,35)(H,32,36);2*1H/t24-,25+;;/m0../s1
- InChiKey: PXIGWLFKDTVIQC-PEAFHPNTSA-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 | REST corepressor 1 | References | |
| Homo sapiens | monoamine oxidase A | References | |
| Homo sapiens | lysine (K)-specific demethylase 1B | References | |
| Homo sapiens | lysine (K)-specific demethylase 1A | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | amine oxidase, flavin-containing family protein | monoamine oxidase A | 527 aa | 474 aa | 22.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium vivax | hypothetical protein, conserved | 0.0059 | 0.1347 | 0.5 |
| Plasmodium vivax | lysine-specific histone demethylase 1, putative | 0.0059 | 0.1347 | 0.5 |
| Mycobacterium tuberculosis | Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) | 0.0333 | 0.8471 | 1 |
| Trypanosoma cruzi | UDP-galactopyranose mutase | 0.0059 | 0.1347 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0206 | 0.5168 | 1 |
| Schistosoma mansoni | Protoporphyrinogen oxidase chloroplast/mitochondrial precursor | 0.0059 | 0.1347 | 0.4402 |
| Loa Loa (eye worm) | hypothetical protein | 0.0125 | 0.3061 | 0.5923 |
| Leishmania major | UDP-galactopyranose mutase | 0.0059 | 0.1347 | 0.5 |
| Mycobacterium ulcerans | flavin-containing monoamine oxidase AofH | 0.0392 | 1 | 1 |
| Echinococcus granulosus | lysine specific histone demethylase 1A | 0.0059 | 0.1347 | 0.4402 |
| Plasmodium falciparum | protoporphyrinogen oxidase | 0.0059 | 0.1347 | 0.5 |
| Schistosoma mansoni | amine oxidase | 0.0059 | 0.1347 | 0.4402 |
| Toxoplasma gondii | histone lysine-specific demethylase | 0.0059 | 0.1347 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0142 | 0.3499 | 0.677 |
| Toxoplasma gondii | histone lysine-specific demethylase LSD1/BHC110/KDMA1A | 0.0059 | 0.1347 | 1 |
| Schistosoma mansoni | amine oxidase | 0.0059 | 0.1347 | 0.4402 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 0.3243 | 0.6275 |
| Brugia malayi | Myb-like DNA-binding domain containing protein | 0.02 | 0.5016 | 1 |
| Echinococcus multilocularis | lysine specific histone demethylase 1A | 0.0125 | 0.3061 | 1 |
| Mycobacterium leprae | PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) | 0.0059 | 0.1347 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0059 | 0.1347 | 0.2607 |
| Plasmodium vivax | protoporphyrinogen oxidase, putative | 0.0059 | 0.1347 | 0.5 |
| Plasmodium falciparum | conserved Plasmodium protein, unknown function | 0.0059 | 0.1347 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0125 | 0.3061 | 0.5923 |
| Loa Loa (eye worm) | hypothetical protein | 0.0156 | 0.3863 | 0.7474 |
| Echinococcus multilocularis | 0.0059 | 0.1347 | 0.4402 | |
| Echinococcus granulosus | lysine specific histone demethylase 1A | 0.0125 | 0.3061 | 1 |
| Brugia malayi | hypothetical protein | 0.0059 | 0.1347 | 0.2686 |
| Onchocerca volvulus | CoRest homolog | 0.0206 | 0.5168 | 1 |
| Schistosoma mansoni | Lysine-specific histone demethylase 1 | 0.0125 | 0.3061 | 1 |
| Brugia malayi | SWIRM domain containing protein | 0.0132 | 0.3243 | 0.6465 |
| Chlamydia trachomatis | protoporphyrinogen oxidase | 0.0059 | 0.1347 | 0.5 |
| Echinococcus multilocularis | protoporphyrinogen oxidase | 0.0059 | 0.1347 | 0.4402 |
| Loa Loa (eye worm) | hypothetical protein | 0.02 | 0.5016 | 0.9706 |
| Plasmodium falciparum | lysine-specific histone demethylase 1, putative | 0.0059 | 0.1347 | 0.5 |
| Brugia malayi | amine oxidase, flavin-containing family protein | 0.0149 | 0.3681 | 0.7338 |
| Trypanosoma cruzi | UDP-galactopyranose mutase | 0.0059 | 0.1347 | 0.5 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0059 | 0.1347 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| FC (binding) | = 3 | Inhibition of KDM1A in human NB4 cells assessed as increase in CD11b mRNA expression at biochemical IC50 measured after 24 hrs by RT-PCR analysis relative to control | ChEMBL. | 26702542 |
| IC50 (binding) | = 0.089 uM | Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis | ChEMBL. | 26702542 |
| IC50 (binding) | = 0.9998 uM | Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay | ChEMBL. | 26702542 |
| IC50 (binding) | = 4.3 uM | Inhibition of KDM1B (unknown origin) | ChEMBL. | 26702542 |
| IC50 (binding) | > 100 uM | Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay | ChEMBL. | 26702542 |
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.
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
- ChEMBL: CHEMBL3781560
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.