Detailed information for compound 1529360
Basic information
Technical information
- TDR Targets ID: 1529360
- Name: 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophe nyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazo l-1-yl]propan-1-ol
- MW: 526.823 | Formula: C21H18Cl3N5O3S
-
H donors: 2
H acceptors: 5
LogP: 5.76
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: OCCCn1c(CCNc2scc(n2)c2ccc(c(c2)[N+](=O)[O-])Cl)nc2c1cc(Cl)c(c2)Cl
- InChi: 1S/C21H18Cl3N5O3S/c22-13-3-2-12(8-18(13)29(31)32)17-11-33-21(27-17)25-5-4-20-26-16-9-14(23)15(24)10-19(16)28(20)6-1-7-30/h2-3,8-11,30H,1,4-7H2,(H,25,27)
- InChiKey: LVYXSKJGKIYYTN-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitro-phenyl)thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
- 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitrophenyl)-2-thiazolyl]amino]ethyl]-1-benzimidazolyl]propan-1-ol
- 3-[5,6-dichloro-2-[2-[[4-(4-chloro-3-nitro-phenyl)-1,3-thiazol-2-yl]amino]ethyl]benzimidazol-1-yl]propan-1-ol
- 3-(5,6-Dichloro-2-{2-[4-(4-chloro-3-nitro-phenyl)-thiazol-2-ylamino]-ethyl}-benzoimidazol-1-yl)-propan-1-ol
- MLS000911836
- SMR000478116
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | fatty acid synthase | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0384 | 0.311 | 0.3101 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks9 | 0.0017 | 0.0041 | 0.1505 |
| Mycobacterium tuberculosis | Polyketide synthase Pks2 | 0.0029 | 0.0142 | 0.5182 |
| Mycobacterium ulcerans | polyketide synthase Pks13 | 0.0045 | 0.0274 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0401 | 0.0388 |
| Mycobacterium leprae | Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas | 0.0032 | 0.0165 | 0.481 |
| Loa Loa (eye worm) | hypothetical protein | 0.0384 | 0.311 | 0.3101 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.0242 | 0.0186 |
| Loa Loa (eye worm) | hexokinase | 0.1209 | 1 | 1 |
| Mycobacterium ulcerans | thioesterase TesA | 0.0025 | 0.0108 | 0.2064 |
| Onchocerca volvulus | 0.1209 | 1 | 1 | |
| Loa Loa (eye worm) | hexokinase type II | 0.1209 | 1 | 1 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks5 | 0.0029 | 0.0142 | 0.5182 |
| Brugia malayi | Hexokinase family protein | 0.0374 | 0.3024 | 0.2984 |
| Onchocerca volvulus | 0.0759 | 0.6236 | 0.6185 | |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsB | 0.0024 | 0.0101 | 0.172 |
| Mycobacterium tuberculosis | Probable multifunctional mycocerosic acid synthase membrane-associated Mas | 0.0032 | 0.0165 | 0.6033 |
| Mycobacterium tuberculosis | Probable membrane bound polyketide synthase Pks6 | 0.0045 | 0.0274 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0825 | 0.6788 | 0.6784 |
| Schistosoma mansoni | hexokinase | 0.1209 | 1 | 1 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0058 | 0.0044 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA | 0.003 | 0.015 | 0.4065 |
| Mycobacterium tuberculosis | Polyketide synthase Pks12 | 0.0032 | 0.0165 | 0.6033 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsC | 0.0032 | 0.0165 | 0.481 |
| Mycobacterium ulcerans | Type I modular polyketide synthase | 0.003 | 0.015 | 0.4065 |
| Trypanosoma brucei | hexokinase | 0.1209 | 1 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0401 | 0.0346 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.0039 | 0.0025 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsA | 0.0024 | 0.0101 | 0.172 |
| Mycobacterium tuberculosis | Phenolpthiocerol synthesis type-I polyketide synthase PpsC | 0.003 | 0.015 | 0.5463 |
| Mycobacterium ulcerans | Type I modular polyketide synthase | 0.003 | 0.015 | 0.4065 |
| Brugia malayi | oxidoreductase, zinc-binding dehydrogenase family protein | 0.0057 | 0.0374 | 0.0319 |
| Mycobacterium ulcerans | Type I modular polyketide synthase | 0.003 | 0.015 | 0.4065 |
| Mycobacterium tuberculosis | Probable thioesterase TesA | 0.0025 | 0.0108 | 0.3934 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB | 0.0024 | 0.0101 | 0.172 |
| Loa Loa (eye worm) | hexokinase | 0.0759 | 0.6236 | 0.6231 |
| Onchocerca volvulus | Fatty acid synthase homolog | 0.0054 | 0.0351 | 0.0221 |
| Echinococcus granulosus | hexokinase | 0.1209 | 1 | 1 |
| Entamoeba histolytica | hexokinase 1 | 0.1209 | 1 | 0.5 |
| Echinococcus multilocularis | hexokinase | 0.1209 | 1 | 1 |
| Onchocerca volvulus | 0.1209 | 1 | 1 | |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0401 | 0.0346 |
| Mycobacterium leprae | PROBABLE THIOESTERASE TESA | 0.0025 | 0.0108 | 0.2064 |
| Brugia malayi | Hexokinase family protein | 0.1209 | 1 | 1 |
| Plasmodium vivax | hexokinase, putative | 0.1209 | 1 | 0.5 |
| Treponema pallidum | hexokinase (hxk) | 0.1209 | 1 | 0.5 |
| Mycobacterium tuberculosis | Phenolpthiocerol synthesis type-I polyketide synthase PpsA | 0.003 | 0.015 | 0.5463 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsD | 0.003 | 0.015 | 0.4065 |
| Mycobacterium ulcerans | polyketide synthase | 0.003 | 0.015 | 0.4065 |
| Mycobacterium ulcerans | polyketide synthase | 0.0032 | 0.0165 | 0.481 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0058 | 0.0044 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD | 0.003 | 0.015 | 0.4065 |
| Toxoplasma gondii | type I fatty acid synthase, putative | 0.0032 | 0.0165 | 0.014 |
| Loa Loa (eye worm) | hexokinase | 0.0374 | 0.3024 | 0.3014 |
| Trypanosoma cruzi | hexokinase, putative | 0.1209 | 1 | 0.5 |
| Loa Loa (eye worm) | AMP-binding enzyme family protein | 0.0028 | 0.0133 | 0.0119 |
| Leishmania major | hexokinase, putative | 0.1209 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0401 | 0.0388 |
| Loa Loa (eye worm) | hexokinase | 0.1209 | 1 | 1 |
| Onchocerca volvulus | Hexokinase homolog | 0.0759 | 0.6236 | 0.6185 |
| Echinococcus granulosus | hexokinase | 0.1209 | 1 | 1 |
| Echinococcus multilocularis | hexokinase | 0.1209 | 1 | 1 |
| Brugia malayi | hexokinase type II | 0.0384 | 0.311 | 0.307 |
| Plasmodium falciparum | hexokinase | 0.1209 | 1 | 0.5 |
| Onchocerca volvulus | 0.0052 | 0.0336 | 0.0205 | |
| Mycobacterium ulcerans | thioesterase | 0.0025 | 0.0108 | 0.2064 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC | 0.0032 | 0.0165 | 0.481 |
| Mycobacterium tuberculosis | Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) | 0.0028 | 0.0133 | 0.4861 |
| Mycobacterium leprae | Probable polyketide synthase Pks1 | 0.0032 | 0.0165 | 0.481 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.0242 | 0.0186 |
| Echinococcus multilocularis | hexokinase | 0.1209 | 1 | 1 |
| Brugia malayi | Beta-ketoacyl synthase, N-terminal domain containing protein | 0.003 | 0.015 | 0.0093 |
| Toxoplasma gondii | beta-ketoacyl synthase, N-terminal domain-containing protein | 0.002 | 0.0061 | 0.0036 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.032 | 0.0307 |
| Brugia malayi | Hexokinase family protein | 0.0759 | 0.6236 | 0.6214 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0028 | 0.0133 | 0.0076 |
| Toxoplasma gondii | type I fatty acid synthase, putative | 0.0021 | 0.0077 | 0.0052 |
| Echinococcus multilocularis | hexokinase type 2 | 0.1209 | 1 | 1 |
| Trypanosoma brucei | hexokinase, putative | 0.1209 | 1 | 0.5 |
| Trypanosoma brucei | hexokinase | 0.1209 | 1 | 0.5 |
| Mycobacterium tuberculosis | Phenolpthiocerol synthesis type-I polyketide synthase PpsD | 0.003 | 0.015 | 0.5463 |
| Echinococcus granulosus | hexokinase | 0.1209 | 1 | 1 |
| Toxoplasma gondii | hexokinase | 0.1209 | 1 | 1 |
| Leishmania major | hexokinase, putative | 0.1209 | 1 | 0.5 |
| Mycobacterium ulcerans | multifunctional mycocerosic acid synthase membrane-associated Mas | 0.0032 | 0.0165 | 0.481 |
| Trypanosoma cruzi | hexokinase, putative | 0.1209 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0242 | 0.0229 |
| Mycobacterium leprae | Polyketide synthase Pks13 | 0.0045 | 0.0274 | 1 |
| Echinococcus granulosus | hexokinase type 2 | 0.1209 | 1 | 1 |
| Mycobacterium tuberculosis | Polyketide synthase Pks13 | 0.0045 | 0.0274 | 1 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks8 | 0.0025 | 0.0104 | 0.3792 |
| Loa Loa (eye worm) | fatty acid synthase | 0.003 | 0.0146 | 0.0133 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks1 | 0.0022 | 0.0079 | 0.288 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks7 | 0.0032 | 0.0165 | 0.6033 |
| Entamoeba histolytica | hexokinase 2 | 0.1209 | 1 | 0.5 |
| Onchocerca volvulus | 0.1209 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 2.49 uM | PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 2.55 uM | PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | 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: CHEMBL1710656
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.