Detailed information for compound 1255880
Basic information
Technical information
- Name: Unnamed compound
- MW: 1245.68 | Formula: C64H116N12O12
-
H donors: 5
H acceptors: 12
LogP: 7.2
Rotable bonds: 17
Rule of 5 violations (Lipinski): 3 - SMILES: C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)CN(C)C)C)O)C
- InChi: 1S/C64H116N12O12/c1-26-28-29-42(15)54(78)53-58(82)66-44(27-2)59(83)70(19)35-50(77)71(20)46(30-36(3)4)57(81)68-51(40(11)12)63(87)72(21)47(31-37(5)6)56(80)65-43(16)55(79)67-45(34-69(17)18)60(84)73(22)48(32-38(7)8)61(85)74(23)49(33-39(9)10)62(86)75(24)52(41(13)14)64(88)76(53)25/h26,28,36-49,51-54,78H,27,29-35H2,1-25H3,(H,65,80)(H,66,82)(H,67,79)(H,68,81)/b28-26+/t42-,43+,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-/m1/s1
- InChiKey: JHDKMJRBYZAZFR-SIGFPMBQSA-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 | peptidylprolyl isomerase B (cyclophilin B) | Starlite/ChEMBL | References |
| Homo sapiens | peptidylprolyl isomerase A (cyclophilin A)-like 4C | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | peptidyl-prolyl cis-trans isomerase | peptidylprolyl isomerase A (cyclophilin A)-like 4C | 164 aa | 171 aa | 46.8 % |
| Plasmodium falciparum | peptidyl-prolyl cis-trans isomerase | peptidylprolyl isomerase B (cyclophilin B) | 216 aa | 173 aa | 44.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | fructose-1,6-bisphosphatase, cytosolic, putative | 0.1295 | 1 | 1 |
| Trypanosoma cruzi | fructose-1,6-bisphosphatase, cytosolic, putative | 0.1295 | 1 | 1 |
| Toxoplasma gondii | fructose-bisphospatase II | 0.1295 | 1 | 1 |
| Leishmania major | 0.1295 | 1 | 0.5 | |
| Schistosoma mansoni | fructose-16-bisphosphatase-related | 0.1295 | 1 | 0.5 |
| Echinococcus multilocularis | fructose 1,6 bisphosphatase 1 | 0.1295 | 1 | 0.5 |
| Echinococcus granulosus | fructose 16 bisphosphatase 1 | 0.1295 | 1 | 0.5 |
| Trypanosoma brucei | fructose-1,6-bisphosphatase | 0.1295 | 1 | 1 |
| Loa Loa (eye worm) | fructose-1,6-bisphosphatase | 0.1295 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (ADMET) | = 20 nM | Immunosuppressive activity against human Jurkat cells assessed as inhibition of phytohemagglutinin-M/phorbol myristate acetate-induced IL2 production | ChEMBL. | 20943390 |
| IC50 (binding) | = 22.9 nM | Binding affinity to cyclophilin A by ELISA | ChEMBL. | 20943390 |
| IC50 (binding) | = 25.2 nM | Binding affinity to cyclophilin B by ELISA | ChEMBL. | 20943390 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 20943390 |
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: CHEMBL1269589
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.