Compound Detail
CHEMBL244523
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CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCCN(C)C)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL244523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDAUEUJBAFEVSB-LAPAELILSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
632.9
MW (Da)
6.55
ALogP
8
HBA
1
HBD
95.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.98 | 6.7667 | 104.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 104.87 | nM | 6.98 | Antimalarial activity against Plasmodium falciparum W2 | 17887664 |
| Plasmodium falciparum | IC50 | = | 221.21 | nM | 6.66 | Antimalarial activity against Plasmodium falciparum D6 | 17887664 |
| Plasmodium falciparum | IC50 | = | 221.21 | nM | 6.66 | Antimalarial activity against Plasmodium falciparum TM91C235 | 17887664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887664 | 10.1021/jm070684m | Plasmodium falciparum | 6 |
| 17887664 | 10.1021/jm070684m | NCI-H460 | 3 |
| 17887664 | 10.1021/jm070684m | 786-0 | 3 |
| 17887664 | 10.1021/jm070684m | MOLT-4 | 2 |
| 17887664 | 10.1021/jm070684m | NCI | 1 |
Data from ChEMBL 36 via Core Engine