Compound Detail
CHEMBL1774397
NIMBIN Enter ChEMBL ID:
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COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL1774397 |
| Name | NIMBIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHOIBRJOQAYBJT-IMGVWCFESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
3.92
ALogP
9
HBA
0
HBD
118.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 15900.0 | nM | 4.8 | Cytotoxicity against human CRL1579 cells assessed as cell viability after 48 hrs... | 21381696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1271/bbb.56.1835 | Reticulitermes speratus | 5 |
| 21381696 | 10.1021/np100783k | NON-PROTEIN TARGET | 2 |
| 21381696 | 10.1021/np100783k | A549 | 1 |
| 21381696 | 10.1021/np100783k | SK-BR-3 | 1 |
| 12137465 | 10.1021/jf025534t | Spodoptera litura | 1 |
Data from ChEMBL 36 via Core Engine