Detailed information for compound 155311
Basic information
Technical information
- TDR Targets ID: 155311
- Name: 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethy l)-3,8,13,17-tetramethyl-22,23-dihydroporphyr in-2-yl]propanoic acid
- MW: 598.689 | Formula: C34H38N4O6
-
H donors: 6
H acceptors: 8
LogP: 2.11
Rotable bonds: 8
Rule of 5 violations (Lipinski): 3 - SMILES: OC(=O)CCC1=C(C)/C/2=C/c3[nH]c(c(c3C)C(O)C)/C=c/3\[nH]/c(=C\C4=N/C(=C\C1=N2)/C(=C4C)CCC(=O)O)/c(C(O)C)c3C
- InChi: 1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
- InChiKey: KFKRXESVMDBTNQ-AMPAVEGJSA-N
Network
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Synonyms
- 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphin-2-yl]propionic acid
- Hematoporphyrins
- photosan III
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Lipase family protein | 0.078 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.078 | 0 | 0.5 |
| Mycobacterium ulcerans | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD | 0.1319 | 1 | 0.5 |
| Onchocerca volvulus | 0.078 | 0 | 0.5 | |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.078 | 0 | 0.5 |
| Echinococcus multilocularis | sn1 specific diacylglycerol lipase beta | 0.078 | 0 | 0.5 |
| Trypanosoma brucei | lipase domain protein, putative | 0.078 | 0 | 0.5 |
| Trypanosoma brucei | lipase domain protein, putative | 0.078 | 0 | 0.5 |
| Echinococcus granulosus | sn1 specific diacylglycerol lipase beta | 0.078 | 0 | 0.5 |
| Loa Loa (eye worm) | lipase | 0.078 | 0 | 0.5 |
| Trichomonas vaginalis | lipase containing protein, putative | 0.078 | 0 | 0.5 |
| Trichomonas vaginalis | lipase containing protein, putative | 0.078 | 0 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.078 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 15 uM | Cytotoxicity against human Daudi cells under deem light after 96 hrs by MTT assay | ChEMBL. | 17993275 |
| IC50 (functional) | = 44 uM | Cytotoxicity against human K562 cells under deem light after 96 hrs by MTT assay | ChEMBL. | 17993275 |
| IC50 (functional) | = 56 uM | Cytotoxicity against human SIHA cells under deem light after 96 hrs by MTT assay | ChEMBL. | 17993275 |
| IC50 (functional) | = 57 uM | Cytotoxicity against human Raji cells under deem light after 96 hrs by MTT assay | ChEMBL. | 17993275 |
| IC50 (functional) | = 70 uM | Cytotoxicity against human H69 cells under deem light after 96 hrs by MTT assay | ChEMBL. | 17993275 |
| IC50 (functional) | = 71 uM | Cytotoxicity against human HeLa cells under deem light after 96 hrs by MTT assay | ChEMBL. | 17993275 |
| Response (functional) | = 50 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at ( 21-25 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 50 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at ( 26-30 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 50 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at ( 21-25 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 50 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at ( 26-30 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 60 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at (16-20 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 60 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at (16-20 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 80 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at (11-15 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 80 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at (11-15 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 100 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at (1-5 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 100 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at ( 6-10 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 100 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at (1-5 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Response (functional) | = 100 % | The compound was tested invivo for photosensitizing efficacy in DBA/2 Mice transplanted with SMT/F tumorsand the activity is expressed as % response at ( 6-10 days) 24 hours post injection at 5.0 mg/kg concentration | ChEMBL. | 9276023 |
| Survival (functional) | = 17 % | Survival of human Raji cells at 100 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 27.6 % | Survival of human Raji cells at 50 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 32.1 % | Survival of human K562 cells at 100 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 44.5 % | Survival of human SIHA cells at 100 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 52.6 % | Survival of human SIHA cells at 50 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 55.9 % | Survival of human K562 cells at 50 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 62.6 % | Survival of human H69 cells at 100 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 68.7 % | Survival of human K562 cells at 0.1 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 71.4 % | Survival of human Raji cells at 10 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 81.6 % | Survival of human SIHA cells at 10 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 82.5 % | Survival of human K562 cells at 10 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 82.7 % | Survival of human K562 cells at 1 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 82.9 % | Survival of human H69 cells at 50 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 85.8 % | Survival of human HeLa cells at 0.1 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 89.6 % | Survival of human Raji cells at 1 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 92.1 % | Survival of human Raji cells at 0.1 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 92.2 % | Survival of human H69 cells at 0.1 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 92.2 % | Survival of human SIHA cells at 1 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 102.6 % | Survival of human HeLa cells at 1 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 104.1 % | Survival of human H69 cells at 10 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 104.4 % | Survival of human HeLa cells at 100 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 104.8 % | Survival of human H69 cells at 1 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 109.1 % | Survival of human HeLa cells at 50 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
| Survival (functional) | = 113 % | Survival of human HeLa cells at 10 uM under deem light after 96 hrs by MTT assay relative to control | ChEMBL. | 17993275 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 17993275 |
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: CHEMBL317840
- PubChem: 11103
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.