Detailed information for compound 1397930
Basic information
Technical information
- TDR Targets ID: 1397930
- Name: 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropylt riazolo[4,5-e]pyrimidin-7-yl]amino]ethanol
- MW: 344.799 | Formula: C16H17ClN6O
-
H donors: 2
H acceptors: 5
LogP: 2.16
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: OCCNc1nc(nc2c1nnn2Cc1ccccc1Cl)C1CC1
- InChi: 1S/C16H17ClN6O/c17-12-4-2-1-3-11(12)9-23-16-13(21-22-23)15(18-7-8-24)19-14(20-16)10-5-6-10/h1-4,10,24H,5-9H2,(H,18,19,20)
- InChiKey: OMINQJFLCUSJRS-UHFFFAOYSA-N
Network
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Synonyms
- 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyl-triazolo[4,5-e]pyrimidin-7-yl]amino]ethanol
- 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyl-7-triazolo[4,5-e]pyrimidinyl]amino]ethanol
- 2-[[3-(2-chlorobenzyl)-5-cyclopropyl-triazolo[4,5-e]pyrimidin-7-yl]amino]ethanol
- 2-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyl-[1,2,3]triazolo[4,5-e]pyrimidin-7-yl]amino]ethanol
- ASN 07200769
- MLS000075673
- 2-[3-(2-Chloro-benzyl)-5-cyclopropyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ylamino]-ethanol
- ZINC04355893
- SMR000007891
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0505 | 1 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.0014 | 0.0161 | 0.3182 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.0505 | 0.0505 |
| Onchocerca volvulus | 0.002 | 0.0505 | 1 | |
| Onchocerca volvulus | 0.002 | 0.0505 | 1 | |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.3239 | 0.3239 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0161 | 0.3182 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0505 | 1 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.3239 | 0.3239 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0014 | 0.0161 | 0.0161 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0161 | 0.3182 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Onchocerca volvulus | 0.002 | 0.0505 | 1 | |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.0505 | 1 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.2581 | 0.7525 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.343 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.0505 | 0.0505 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.0505 | 1 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.0505 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.3239 | 0.9347 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0014 | 0.0161 | 0.3182 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.0505 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.0505 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0505 | 1 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.0505 | 0.0505 |
| Onchocerca volvulus | 0.002 | 0.0505 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 0.343 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0161 | 0.3182 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.3239 | 0.5 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.0505 | 0.0505 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.0505 | 0.0505 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.0505 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.343 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.343 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.0505 | 0.0505 |
| Brugia malayi | cathepsin L-like precursor | 0.0014 | 0.0161 | 0.3182 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.0505 | 0.0505 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.0505 | 0.0505 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.3239 | 0.3239 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.3239 | 0.5 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.002 | 0.0505 | 0.1472 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.343 | 1 |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.0505 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.3086 | 0.8997 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.0505 | 0.0505 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.002 | 0.0505 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.002 | 0.0505 | 1 |
| Onchocerca volvulus | 0.002 | 0.0505 | 1 | |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.0505 | 0.0505 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.0014 | 0.0161 | 0.0161 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.0505 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.3239 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.3239 | 0.3239 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0161 | 0.3182 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0505 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.343 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.0505 | 0.0505 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.3239 | 0.5 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.3239 | 1 |
| Onchocerca volvulus | 0.002 | 0.0505 | 1 | |
| Onchocerca volvulus | 0.002 | 0.0505 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.0505 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0505 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.343 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0505 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.343 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.3663 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.6891 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 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 |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1518551
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.