Compound Detail
CHEMBL3039432
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CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL3039432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNULEGDCPYONBU-WMBHJXFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
791.1
MW (Da)
5.88
ALogP
11
HBA
5
HBD
180.1
PSA (Ų)
0.22
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
| Potassium channel subfamily K member 9 CHEMBL2321614 | IC50 | 4.32 | 4.32 | 47700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 18500.0 | nM | 4.73 | Inhibition of mouse heart mitochondrial F0F1-ATP synthase hydrolytic activity in... | 37943012 |
| Potassium channel subfamily K member 9 | IC50 | = | 47700.0 | nM | 4.32 | Inhibition of human TASK3 expressed in HEK293 cells by Ti+ flux assay | 31260312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37943012 | 10.1021/acs.jmedchem.3c01048 | Unchecked | 5 |
| 31260312 | 10.1021/acs.jmedchem.9b00248 | Potassium channel subfamily K member 9 | 1 |
| - | 10.6019/CHEMBL4513141 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513141 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513141 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513141 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513141 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513141 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513141 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine