Detailed information for compound 1890440
Basic information
Technical information
- Name: Unnamed compound
- MW: 260.803 | Formula: C13H25ClN2O
-
H donors: 1
H acceptors: 1
LogP: 3.4
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O/N=C/1\C(CN(C)C)C2CC(C1C)C2(C)C.Cl
- InChi: 1S/C13H24N2O.ClH/c1-8-10-6-11(13(10,2)3)9(7-15(4)5)12(8)14-16;/h8-11,16H,6-7H2,1-5H3;1H/b14-12-;
- InChiKey: MJRMBVUGTAWNPI-CTMPBGLUSA-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 | chromobox homolog 1 | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | unspecified product | 0.007 | 0.1357 | 0.1329 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.0316 | 0.1001 |
| Trypanosoma brucei | 3-methylcrotonyl-CoA carboxylase alpha subunit, putative | 0.0106 | 0.2862 | 0.2839 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.0122 | 0.0318 |
| Trichomonas vaginalis | chromobox protein, putative | 0.0051 | 0.057 | 0.1553 |
| Plasmodium vivax | biotin carboxylase subunit of acetyl CoA carboxylase, putative | 0.0202 | 0.6814 | 0.5 |
| Onchocerca volvulus | Heterochromatin protein 1 homolog | 0.0051 | 0.057 | 1 |
| Echinococcus multilocularis | acetyl coenzyme A carboxylase 1 | 0.0279 | 1 | 1 |
| Brugia malayi | Heterochromatin protein 1 | 0.0084 | 0.1952 | 0.1763 |
| Onchocerca volvulus | Heterochromatin protein 1 homolog | 0.0047 | 0.0422 | 0.7399 |
| Brugia malayi | Carboxyl transferase domain containing protein | 0.0269 | 0.9596 | 1 |
| Mycobacterium tuberculosis | Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie | 0.0106 | 0.2862 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0316 | 0.0508 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0316 | 0.0284 |
| Mycobacterium ulcerans | pyruvate carboxylase | 0.0106 | 0.2862 | 1 |
| Mycobacterium leprae | Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) | 0.0106 | 0.2862 | 1 |
| Echinococcus granulosus | chromobox protein 1 | 0.0084 | 0.1952 | 0.1926 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.0316 | 0.0329 |
| Schistosoma mansoni | chromobox protein | 0.0084 | 0.1952 | 0.1926 |
| Echinococcus multilocularis | chromobox protein 1 | 0.0084 | 0.1952 | 0.1926 |
| Entamoeba histolytica | acetyl-coA carboxylase, putative | 0.0048 | 0.0436 | 1 |
| Trypanosoma brucei | 3-methylcrotonyl-CoA carboxylase alpha subunit, putative | 0.0106 | 0.2862 | 0.2839 |
| Brugia malayi | chromobox protein homolog 3 | 0.0047 | 0.0422 | 0.0114 |
| Trichomonas vaginalis | chromobox protein, putative | 0.0084 | 0.1952 | 1 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0316 | 0.0284 |
| Toxoplasma gondii | acetyl-coA carboxylase ACC2 | 0.0279 | 1 | 1 |
| Mycobacterium ulcerans | acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 | 0.0106 | 0.2862 | 1 |
| Loa Loa (eye worm) | carboxyl transferase domain-containing protein | 0.0269 | 0.9596 | 1 |
| Trypanosoma cruzi | 3-methylcrotonyl-CoA carboxylase, putative | 0.0106 | 0.2862 | 0.5074 |
| Trypanosoma cruzi | acetyl-CoA carboxylase | 0.0172 | 0.5608 | 1 |
| Toxoplasma gondii | pyruvate carboxylase | 0.0106 | 0.2862 | 0.2839 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0316 | 0.0284 |
| Leishmania major | carboxylase, putative | 0.0106 | 0.2862 | 0.2839 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0047 | 0.0422 | 0.0647 |
| Leishmania major | acetyl-CoA carboxylase, putative | 0.0279 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0047 | 0.0422 | 0.0439 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0316 | 0.0508 |
| Schistosoma mansoni | methylcrotonyl-CoA carboxylase | 0.0106 | 0.2862 | 0.2839 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0316 | 0.0284 |
| Toxoplasma gondii | acetyl-CoA carboxylase ACC1 | 0.0279 | 1 | 1 |
| Schistosoma mansoni | pyruvate carboxylase | 0.0106 | 0.2862 | 0.2839 |
| Giardia lamblia | Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative | 0.0048 | 0.0436 | 0.5 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.0122 | 0.0318 |
| Chlamydia trachomatis | biotin carboxylase | 0.0096 | 0.2458 | 1 |
| Echinococcus multilocularis | propionyl coenzyme A carboxylase alpha chain | 0.0106 | 0.2862 | 0.2839 |
| Trypanosoma cruzi | 3-methylcrotonyl-CoA carboxylase, putative | 0.0106 | 0.2862 | 0.5074 |
| Leishmania major | methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein | 0.0106 | 0.2862 | 0.2839 |
| Trichomonas vaginalis | chromobox protein, putative | 0.0084 | 0.1952 | 1 |
| Schistosoma mansoni | acetyl-CoA carboxylase | 0.0279 | 1 | 1 |
| Echinococcus granulosus | propionyl coenzyme A carboxylase alpha chain | 0.0106 | 0.2862 | 0.2839 |
| Echinococcus multilocularis | chromobox protein 1 | 0.0084 | 0.1952 | 0.1926 |
| Schistosoma mansoni | chromobox protein | 0.0084 | 0.1952 | 0.1926 |
| Mycobacterium tuberculosis | Probable pyruvate carboxylase Pca (pyruvic carboxylase) | 0.0106 | 0.2862 | 1 |
| Wolbachia endosymbiont of Brugia malayi | Acetyl/propionyl-CoA carboxylase, alpha subunit | 0.0106 | 0.2862 | 1 |
| Trichomonas vaginalis | chromobox protein, putative | 0.0051 | 0.057 | 0.1553 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0316 | 0.0284 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0047 | 0.0422 | 0.0647 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0316 | 0.0284 |
| Mycobacterium ulcerans | bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 | 0.0106 | 0.2862 | 1 |
| Schistosoma mansoni | methylcrotonyl-CoA carboxylase | 0.0106 | 0.2862 | 0.2839 |
| Mycobacterium ulcerans | acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 | 0.0106 | 0.2862 | 1 |
| Echinococcus granulosus | chromobox protein 1 | 0.0084 | 0.1952 | 0.1926 |
| Trypanosoma brucei | acetyl-CoA carboxylase | 0.0279 | 1 | 1 |
| Plasmodium falciparum | biotin carboxylase subunit of acetyl CoA carboxylase, putative | 0.0202 | 0.6814 | 0.5 |
| Loa Loa (eye worm) | heterochromatin protein 1 | 0.0084 | 0.1952 | 0.2034 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0316 | 0.1001 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0316 | 0.0284 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.1 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (functional) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
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: CHEMBL3213805
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.