Compound Detail
CHEMBL1214757
NEEMFRUITIN A Enter ChEMBL ID:
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CC(=O)O[C@H]1CC(=O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]3(C)C4=CC[C@@H]([C@@H]5COC(O)C5)[C@]4(C)CC[C@@H]3[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL1214757 |
| Name | NEEMFRUITIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DENYEIJQEJNMOG-CLFBBFECSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
4.60
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.76 | 5.655 | 1740.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1740.0 | nM | 5.76 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 20669933 |
| Plasmodium falciparum | IC50 | = | 2820.0 | nM | 5.55 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 20669933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20669933 | 10.1021/np100325q | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine