Detailed information for compound 1909356
Basic information
Technical information
- Name: Unnamed compound
- MW: 438.521 | Formula: C27H26N4O2
-
H donors: 1
H acceptors: 4
LogP: 4.36
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: OCc1cccc(c1)c1ccc(cc1)c1nnn(c1)C(=O)N1CCCCC1c1ccccc1
- InChi: 1S/C27H26N4O2/c32-19-20-7-6-10-24(17-20)21-12-14-22(15-13-21)25-18-31(29-28-25)27(33)30-16-5-4-11-26(30)23-8-2-1-3-9-23/h1-3,6-10,12-15,17-18,26,32H,4-5,11,16,19H2
- InChiKey: GICNKPZHUCVFNM-UHFFFAOYSA-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 |
|---|---|---|---|
| Mus musculus | abhydrolase domain containing 6 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Mycobacterium ulcerans | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD | Get druggable targets OG5_134412 | All targets in OG5_134412 |
| Mycobacterium tuberculosis | 4,9-DHSA hydrolase | Get druggable targets OG5_134412 | All targets in OG5_134412 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | epoxide hydrolase 2 | abhydrolase domain containing 6 | 336 aa | 295 aa | 19.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD | 0.0499 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.2 nM | In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by ABPP-SILAC-based LC-MS/MS analysis | ChEMBL. | 24152295 |
| IC50 (binding) | = 0.24 nM | In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by gel-based competitive ABPP assay | ChEMBL. | 24152295 |
| IC50 (binding) | = 1.7 nM | Inhibition of ABHD6 in FP-rhodamine-labelled mouse brain membrane preincubated for 30 mins followed by FP-rhodamine labelling measured after 30 mins by gel-based competitive ABPP assay | ChEMBL. | 24152295 |
| IC50 (binding) | = 15.1 nM | Inhibition of recombinant mouse ABHD6 expressed in HEK293T using 2-arachidonoylglycerol preincubated for 30 mins followed by substrate addition measured after 30 mins by LC-MS analysis | ChEMBL. | 24152295 |
| Inhibition (binding) | = 0 % | Inhibition of FP-rhodamine-labelled recombinant mouse DAGLbeta expressed in HEK293T cells at 1 uM preincubated for 30 mins followed by FP-rhodamine labelling measured after 30 mins by gel-based competitive ABPP assay | ChEMBL. | 24152295 |
| Inhibition (binding) | = 29 % | Inhibition of ABHD6 in FP-rhodamine-labelled mouse brain membrane at 1 nM preincubated for 30 mins followed by FP-rhodamine labelling measured after 30 mins by gel-based competitive ABPP assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Fasn in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Pafah1b2 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Perp in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Tpp2 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Apeh in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Pafah1b3 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Esd in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Lypla1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of DPP9 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Ppme1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Perp1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Lypla2 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Abhd11 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Abhd10 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Lonp1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Rbbp9 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Acot2 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Ache in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Acot1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Aadacl1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Ctsa in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Lyplal1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Plat in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Abhd13 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Pafah2 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Qrsl1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Ddhd2 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Ppt2 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Lypla3 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Lactb in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Pnpla7 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Serhl in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Prcp in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Dpp7 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Abhd12 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Parl in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Pla2g6 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Pnpla8 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Ddhd1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Bat5 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Lipe in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Daglb in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Pnpla6 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Pgap1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Htra2 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Abhd5 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Rhbdd1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Scpep1 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Faah in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (binding) | < 50 % | Inhibition of Abhd6 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC assay | ChEMBL. | 24152295 |
| Inhibition (functional) | = 80 % | In vivo inhibition of ABHD6 in C57Bl/6 mouse liver at 0.1 mg/kg, ip after 4 hrs by HT-10-labelled gel-based competitive ABPP assay | ChEMBL. | 24152295 |
| Inhibition (binding) | = 84 % | Inhibition of ABHD6 in FP-rhodamine-labelled mouse brain membrane at 10 nM preincubated for 30 mins followed by FP-rhodamine labelling measured after 30 mins by gel-based competitive ABPP assay | ChEMBL. | 24152295 |
| Inhibition (binding) | > 90 % | In situ inhibition of ABHD6 in mouse Neuro2a cells at 3 nM after 4 hrs by ABPP-SILAC-based LC-MS/MS analysis | ChEMBL. | 24152295 |
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: CHEMBL3263577
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.