Detailed information for compound 1738336
Basic information
Technical information
- Name: Unnamed compound
- MW: 747.144 | Formula: C33H32ClFN4O11S
-
H donors: 8
H acceptors: 11
LogP: 2.68
Rotable bonds: 18
Rule of 5 violations (Lipinski): 4 - SMILES: COc1cc(OC[C@H]([C@H]([C@@H]([C@@H](CNc2cc(F)cc(c2)c2ccc(cn2)C(=O)O)O)O)O)O)c(cc1NC(=O)CSc1ccc(cn1)C(=O)O)Cl
- InChi: 1S/C33H32ClFN4O11S/c1-49-27-10-26(21(34)9-23(27)39-28(42)15-51-29-5-3-17(12-38-29)33(47)48)50-14-25(41)31(44)30(43)24(40)13-36-20-7-18(6-19(35)8-20)22-4-2-16(11-37-22)32(45)46/h2-12,24-25,30-31,36,40-41,43-44H,13-15H2,1H3,(H,39,42)(H,45,46)(H,47,48)/t24-,25-,30-,31-/m1/s1
- InChiKey: QNMQFPGTWVIRIM-KWINWIPXSA-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 | lactate dehydrogenase C | 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 | lactate dehydrogenase, putative | lactate dehydrogenase C | 332 aa | 307 aa | 29.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Echinococcus granulosus | lactate dehydrogenase protein | 0.0056 | 1 | 1 |
| Toxoplasma gondii | lactate dehydrogenase LDH2 | 0.0056 | 1 | 0.5 |
| Onchocerca volvulus | Neuropeptide F receptor homolog | 0.003 | 0 | 0.5 |
| Toxoplasma gondii | malate dehydrogenase MDH | 0.0056 | 1 | 0.5 |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Toxoplasma gondii | lactate dehydrogenase LDH1 | 0.0056 | 1 | 0.5 |
| Echinococcus multilocularis | L lactate dehydrogenase | 0.0034 | 0.1572 | 0.1572 |
| Plasmodium vivax | lactate dehydrogenase | 0.0056 | 1 | 0.5 |
| Leishmania major | malate dehydrogenase, putative | 0.0056 | 1 | 0.5 |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Echinococcus multilocularis | lactate dehydrogenase a | 0.0056 | 1 | 1 |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Echinococcus multilocularis | lactate dehydrogenase protein | 0.0056 | 1 | 1 |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Wolbachia endosymbiont of Brugia malayi | malate dehydrogenase | 0.0056 | 1 | 0.5 |
| Onchocerca volvulus | Dopamine\/Ecdysteroid receptor homolog | 0.003 | 0 | 0.5 |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Echinococcus multilocularis | lactate dehydrogenase a | 0.0056 | 1 | 1 |
| Plasmodium falciparum | L-lactate dehydrogenase | 0.0056 | 1 | 0.5 |
| Schistosoma mansoni | malate dehydrogenase | 0.0056 | 1 | 1 |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Echinococcus granulosus | lactate dehydrogenase a | 0.0056 | 1 | 1 |
| Schistosoma mansoni | L-lactate dehydrogenase | 0.0056 | 1 | 1 |
| Entamoeba histolytica | malate dehydrogenase, putative | 0.0056 | 1 | 0.5 |
| Echinococcus granulosus | L lactate dehydrogenase | 0.0034 | 0.1572 | 0.1572 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 1 | 1 |
| Echinococcus multilocularis | lactate dehydrogenase a | 0.0056 | 1 | 1 |
| Echinococcus granulosus | lactate dehydrogenase a | 0.0056 | 1 | 1 |
| Echinococcus granulosus | L lactate dehydrogenase B chain | 0.0056 | 1 | 1 |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Plasmodium falciparum | malate dehydrogenase | 0.0056 | 1 | 0.5 |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Onchocerca volvulus | 0.003 | 0 | 0.5 | |
| Echinococcus multilocularis | L lactate dehydrogenase B chain | 0.0056 | 1 | 1 |
| Plasmodium vivax | malate dehydrogenase, putative | 0.0056 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.12 uM | Inhibition of LDH-A (unknown origin) by cell based assay | ChEMBL. | 23302067 |
| IC50 (binding) | = 0.12 uM | Inhibition of LDHA (unknown origin) | ChEMBL. | 25288186 |
| Inhibition (binding) | = 56 % | Inhibition of LDH-A in human Ramos cells assessed as cellular lactate level at 200 uM after 1 hr | ChEMBL. | 23302067 |
| Inhibition (binding) | = 68 % | Inhibition of LDH-A in human Ramos cells assessed as cellular lactate level at 200 uM after 4 hrs | ChEMBL. | 23302067 |
| Kd (binding) | = 0.019 uM | Binding affinity to human LDH-A by surface plasmon resonance analysis | ChEMBL. | 23302067 |
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: CHEMBL2316885
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.