Compound Detail
CHEMBL1215754
AZADIRADIONE Enter ChEMBL ID:
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CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL1215754 |
| Name | AZADIRADIONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWAMDQVQFVBEAU-HMWIRDDCSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
5.42
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.47 | 5.345 | 3400.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3400.0 | nM | 5.47 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 20669933 |
| Plasmodium falciparum | IC50 | = | 5960.0 | nM | 5.22 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 20669933 |
| HL-60 | IC50 | = | 14700.0 | nM | 4.83 | Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... | 21381696 |
| SK-BR-3 | IC50 | = | 15900.0 | nM | 4.8 | Cytotoxicity against human SK-BR-3 cells assessed as cell viability after 48 hrs... | 21381696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1271/bbb.56.1835 | Reticulitermes speratus | 12 |
| 20669933 | 10.1021/np100325q | Plasmodium falciparum | 2 |
| 21381696 | 10.1021/np100783k | NON-PROTEIN TARGET | 2 |
| - | 10.1016/S0367-326X(99)00155-0 | Puccinia arachidis | 2 |
| 21381696 | 10.1021/np100783k | HL-60 | 1 |
| 21381696 | 10.1021/np100783k | SK-BR-3 | 1 |
| 21381696 | 10.1021/np100783k | A549 | 1 |
| 22280816 | 10.1016/j.ejmech.2011.12.029 | Mycobacterium tuberculosis | 1 |
| - | 10.1016/S0040-4020(98)00939-9 | Spodoptera littoralis | 1 |
| 12137465 | 10.1021/jf025534t | Spodoptera litura | 1 |
Data from ChEMBL 36 via Core Engine