Compound Detail
CHEMBL5273788
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C[C@@H]1CC[C@H]2[C@@H](C)C(CC(COC(=O)c3cc[n+]([O-])cc3)CC3O[C@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
Basic Information
| ChEMBL ID | CHEMBL5273788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFNDTGRHEMFEMW-ONABQVFISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
727.9
MW (Da)
6.37
ALogP
11
HBA
0
HBD
127.1
PSA (Ų)
0.13
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| TRAMP-C2H CHEMBL614369 | IC50 | 7.44 | 7.44 | 36.1 | 1 |
| C2G cell line CHEMBL613541 | IC50 | 7.32 | 7.32 | 47.4 | 1 |
| C2D cell line CHEMBL614368 | IC50 | 7.21 | 7.21 | 62.1 | 1 |
| TRAMP-C1A CHEMBL614367 | IC50 | 7.07 | 7.07 | 84.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 0.53 | nM | 9.28 | Antimalarial activity against Plasmodium falciparum NF54 assessed as reduction i... | 27010926 |
| TRAMP-C2H | IC50 | = | 36.1 | nM | 7.44 | Cytotoxicity against mouse TRAMP-C2H cells assessed as inhibition of cell growth... | 27010926 |
| C2G cell line | IC50 | = | 47.4 | nM | 7.32 | Cytotoxicity against mouse C2G cells assessed as inhibition of cell growth measu... | 27010926 |
| C2D cell line | IC50 | = | 62.1 | nM | 7.21 | Cytotoxicity against mouse C2D cell line assessed as inhibition of cell growth m... | 27010926 |
| TRAMP-C1A | IC50 | = | 84.6 | nM | 7.07 | Cytotoxicity against mouse TRAMP-C1A cells assessed as inhibition of cell growth... | 27010926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27010926 | 10.1021/acs.jmedchem.5b01380 | Plasmodium falciparum | 1 |
| 27010926 | 10.1021/acs.jmedchem.5b01380 | TRAMP-C1A | 1 |
| 27010926 | 10.1021/acs.jmedchem.5b01380 | C2D cell line | 1 |
| 27010926 | 10.1021/acs.jmedchem.5b01380 | C2G cell line | 1 |
| 27010926 | 10.1021/acs.jmedchem.5b01380 | TRAMP-C2H | 1 |
Data from ChEMBL 36 via Core Engine