Compound Detail
CHEMBL3601445
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CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)[C@@H]1OOC2(O1)C1CC3CC(C1)CC2C3
Basic Information
| ChEMBL ID | CHEMBL3601445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQNBWPNSFFDFIV-AHUNMXHNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
4.02
ALogP
6
HBA
2
HBD
98.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.45 | 7.45 | 35.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 35.3 | nM | 7.45 | Antimalarial activity against Plasmodium falciparum 3D7 assessed as inhibition o... | 25913864 |
| Unchecked | IC50 | = | 510.0 | nM | 6.29 | Inhibition of Plasmodium falciparum FP2 | 25913864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25913864 | 10.1016/j.bmc.2015.04.017 | Plasmodium falciparum | 1 |
| 25913864 | 10.1016/j.bmc.2015.04.017 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine