Compound Detail
CHEMBL446383
NEOTHALIBRINE Enter ChEMBL ID:
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COc1cc2c(cc1O)[C@H](Cc1ccc(OC)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2
Basic Information
| ChEMBL ID | CHEMBL446383 |
| Name | NEOTHALIBRINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRSSHSQCHFGYCO-ACHIHNKUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
624.8
MW (Da)
6.76
ALogP
8
HBA
1
HBD
72.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.33 | 7.1 | 47.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 47.0 | nM | 7.33 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... | 9917283 |
| Plasmodium falciparum | IC50 | = | 135.0 | nM | 6.87 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 9917283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9917283 | 10.1021/np980144f | Plasmodium falciparum | 2 |
| 9917283 | 10.1021/np980144f | Unchecked | 2 |
| - | 10.1021/np50007a014 | Staphylococcus aureus | 1 |
| - | 10.1021/np50007a014 | Escherichia coli | 1 |
| - | 10.1021/np50007a014 | Salmonella enterica subsp. enterica serovar Gallinarum | 1 |
| - | 10.1021/np50007a014 | Klebsiella pneumoniae | 1 |
| - | 10.1021/np50007a014 | Mycolicibacterium smegmatis | 1 |
| - | 10.1021/np50007a014 | Candida albicans | 1 |
| 9917283 | 10.1021/np980144f | KB | 1 |
Data from ChEMBL 36 via Core Engine