Detailed information for compound 1820676
Basic information
Technical information
- Name: Unnamed compound
- MW: 564.651 | Formula: C33H28N2O5S
-
H donors: 1
H acceptors: 3
LogP: 7.13
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: COc1ccc(cc1OCCc1ccccc1)/C=C/1\S/C(=N\c2ccccc2)/N(C1=O)Cc1ccc(cc1)C(=O)O
- InChi: 1S/C33H28N2O5S/c1-39-28-17-14-25(20-29(28)40-19-18-23-8-4-2-5-9-23)21-30-31(36)35(22-24-12-15-26(16-13-24)32(37)38)33(41-30)34-27-10-6-3-7-11-27/h2-17,20-21H,18-19,22H2,1H3,(H,37,38)/b30-21-,34-33-
- InChiKey: PNMRXSQAVMPTHY-LHXREJDYSA-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 | acid phosphatase 1, soluble | Starlite/ChEMBL | References |
| Homo sapiens | protein tyrosine phosphatase, non-receptor type 2 | Starlite/ChEMBL | References |
| Homo sapiens | protein tyrosine phosphatase, non-receptor type 1 | Starlite/ChEMBL | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | protein tyrosine phosphatase | protein tyrosine phosphatase, non-receptor type 2 | 410 aa | 335 aa | 25.7 % |
| Mycobacterium tuberculosis | Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) | acid phosphatase 1, soluble | 112 aa | 107 aa | 24.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 80 % | Reversible inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate assessed as residual activity at 25 times IC50 after 1 hr measured after 400 fold dilution | ChEMBL. | 24287560 |
| Activity (ADMET) | >= 80 % | Cytotoxicity against mouse C2C12 cells expressing PTP1B, TC-PTP, LMW-PTP and insulin receptor assessed as cell viability after 2 hrs by MTT assay | ChEMBL. | 24287560 |
| IC50 (binding) | = 1.7 uM | Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate | ChEMBL. | 24287560 |
| IC50 (binding) | = 4.3 uM | Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate | ChEMBL. | 24287560 |
| IC50 (binding) | = 17.2 uM | Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate | ChEMBL. | 24287560 |
| IC50 (binding) | > 50 uM | Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate | ChEMBL. | 24287560 |
| Inhibition (binding) | Inhibition of PTP1B in mouse C2C12 cells assessed as increase of insulin receptor beta phosphorylation at 25 uM after 90 mins | ChEMBL. | 24287560 | |
| Ki (binding) | = 1.5 uM | Competitive inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal plot analysis | ChEMBL. | 24287560 |
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: CHEMBL3098853
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.