Compound Detail
CHEMBL595275
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CC(C)(C)CC(=O)Nc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1
Basic Information
| ChEMBL ID | CHEMBL595275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLMAROVMABRAOI-QCYQVHMISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
661.9
MW (Da)
8.23
ALogP
5
HBA
3
HBD
84.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.68 | 6.6 | 211.0 | 2 |
| Mycobacterium intracellulare CHEMBL612640 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 211.0 | nM | 6.68 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... | 19833520 |
| Plasmodium falciparum | IC50 | = | 302.0 | nM | 6.52 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... | 19833520 |
| Mycobacterium intracellulare | IC50 | = | 1360.0 | nM | 5.87 | Antibacterial activity against Mycobacterium intracellular by alamar blue assay | 19833520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19833520 | 10.1016/j.bmc.2009.09.026 | Plasmodium falciparum | 2 |
| 19833520 | 10.1016/j.bmc.2009.09.026 | Mycobacterium intracellulare | 2 |
| 19833520 | 10.1016/j.bmc.2009.09.026 | Candida albicans | 2 |
| 19833520 | 10.1016/j.bmc.2009.09.026 | Cryptococcus neoformans | 2 |
| 19833520 | 10.1016/j.bmc.2009.09.026 | Aspergillus fumigatus | 2 |
| 19833520 | 10.1016/j.bmc.2009.09.026 | Vero | 1 |
| 19833520 | 10.1016/j.bmc.2009.09.026 | Escherichia coli | 1 |
| 19833520 | 10.1016/j.bmc.2009.09.026 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine