Detailed information for compound 408317
Basic information
Technical information
- Name: Unnamed compound
- MW: 1648.84 | Formula: C72H102FN21O19S2
-
H donors: 21
H acceptors: 20
LogP: -2.37
Rotable bonds: 60
Rule of 5 violations (Lipinski): 4 - SMILES: CC[C@@H]([C@@H](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)N[C@H](C(=O)NCC(=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)O)[C@H](O)C)CS)CCCN=C(N)N)Cc1nc[nH]c1)C)Cc1c[nH]c2c1cc(F)cc2)CC(=O)O)CCC(=O)N)Cc1cn(c2c1cccc2)C)C(C)C)CS)NC(=O)C)C
- InChi: 1S/C72H102FN21O19S2/c1-9-34(4)58(83-37(7)96)70(111)91-52(31-115)67(108)92-57(33(2)3)69(110)89-48(22-39-29-94(8)53-15-11-10-13-42(39)53)64(105)85-46(18-19-54(74)97)63(104)88-50(25-56(99)100)66(107)87-47(21-38-26-79-44-17-16-40(73)23-43(38)44)61(102)80-28-55(98)82-35(5)60(101)86-49(24-41-27-77-32-81-41)65(106)84-45(14-12-20-78-72(75)76)62(103)90-51(30-114)68(109)93-59(36(6)95)71(112)113/h10-11,13,15-17,23,26-27,29,32-36,45-52,57-59,79,95,114-115H,9,12,14,18-22,24-25,28,30-31H2,1-8H3,(H2,74,97)(H,77,81)(H,80,102)(H,82,98)(H,83,96)(H,84,106)(H,85,105)(H,86,101)(H,87,107)(H,88,104)(H,89,110)(H,90,103)(H,91,111)(H,92,108)(H,93,109)(H,99,100)(H,112,113)(H4,75,76,78)/t34-,35-,36+,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-/m0/s1
- InChiKey: ZTPZPGGQKAOPSL-ULRAUGTQSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | complement component 3 | Starlite/ChEMBL | References |
| Homo sapiens | mitogen-activated protein kinase kinase 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | STE family protein kinase | 0.009 | 1 | 0.5 |
| Onchocerca volvulus | 0.0034 | 0.3106 | 1 | |
| Giardia lamblia | Kinase, STE STE20 | 0.009 | 1 | 0.5 |
| Trichomonas vaginalis | STE family protein kinase | 0.009 | 1 | 0.5 |
| Leishmania major | mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 | 0.009 | 1 | 0.5 |
| Loa Loa (eye worm) | STE/STE7/MEK1 protein kinase | 0.009 | 1 | 1 |
| Echinococcus granulosus | dual specificity mitogen activated protein | 0.009 | 1 | 1 |
| Trypanosoma brucei | mitogen-activated protein kinase kinase 5 | 0.009 | 1 | 0.5 |
| Schistosoma mansoni | protein kinase | 0.009 | 1 | 1 |
| Trichomonas vaginalis | STE family protein kinase | 0.009 | 1 | 0.5 |
| Loa Loa (eye worm) | A-macroglobulin complement component family protein | 0.0021 | 0.1431 | 0.1431 |
| Echinococcus multilocularis | alpha 2 macroglobulin | 0.0021 | 0.1431 | 0.0218 |
| Schistosoma mansoni | macroglobulin/complement | 0.0021 | 0.1431 | 0.0218 |
| Echinococcus multilocularis | dual specificity mitogen activated protein | 0.009 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase kinase 5 | 0.009 | 1 | 0.5 |
| Brugia malayi | A-macroglobulin complement component family protein | 0.0021 | 0.1431 | 0.1431 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 264 | Inhibition of complement C3 relative to peptide H-I(CVVQDWGHHRC)T-NH2 | ChEMBL. | 16854067 |
| IC50 (binding) | = 0.205 uM | Inhibition of complement C3 | ChEMBL. | 16854067 |
| IC50 (binding) | = 0.205 uM | Inhibition of complement C3 | ChEMBL. | 16854067 |
| IC50 (binding) | > 5 uM | Inhibition of MEK1 | ChEMBL. | 16725322 |
| Kd (binding) | = 0.017 uM | Binding affinity to complement C3 | ChEMBL. | 16854067 |
| Kd (binding) | = 0.017 uM | Binding affinity to complement C3 | ChEMBL. | 16854067 |
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: CHEMBL427239
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.