Compound Detail
CHEMBL464656
SCOPADULCIC ACID A Enter ChEMBL ID:
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C[C@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@@](CO)(C(=O)O)CCC[C@@]13C
Basic Information
| ChEMBL ID | CHEMBL464656 |
| Name | SCOPADULCIC ACID A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQCIYYLBQBUPLH-YZEKUOHZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.25
ALogP
5
HBA
2
HBD
100.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 4.72 | 4.6433 | 19000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 19000.0 | nM | 4.72 | Antimalarial activity against Plasmodium falciparum W2 after 24 hrs by [3H]hypox... | 11975516 |
| Plasmodium falciparum | IC50 | = | 23000.0 | nM | 4.64 | Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235... | 11975516 |
| Plasmodium falciparum | IC50 | = | 27000.0 | nM | 4.57 | Antimalarial activity against Plasmodium falciparum D6 after 24 hrs by [3H]hypox... | 11975516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00173-4 | Mus musculus | 3 |
| 11975516 | 10.1021/np0105275 | Plasmodium falciparum | 3 |
| 1659612 | 10.1021/np50075a008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine