Compound Detail
CHEMBL1818100
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CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCC4=CC(=O)O[C@@H]4O)[C@@]3(C)CC[C@@H]12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1818100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSWLPMNAMZJYJW-CGSXWFLESA-M |
| Parent Compound | CHEMBL1852217 |
| Active Moiety | CHEMBL1852217 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
4.93
ALogP
6
HBA
2
HBD
110.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Isocitrate lyase CHEMBL5359 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human Na(+)/K(+) ATPase assessed as reduction in ouabain-sensitive... | 21827183 |
| Isocitrate lyase | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of Candida albicans isocitrate lyase | 21827183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21827183 | 10.1021/np200492k | K562 | 1 |
| 21827183 | 10.1021/np200492k | Sortase A | 1 |
| 21827183 | 10.1021/np200492k | Isocitrate lyase | 1 |
| 21827183 | 10.1021/np200492k | Sodium/potassium-transporting ATPase | 1 |
| 21827183 | 10.1021/np200492k | Staphylococcus aureus | 1 |
| 21827183 | 10.1021/np200492k | Bacillus subtilis | 1 |
| 21827183 | 10.1021/np200492k | Micrococcus luteus | 1 |
| 21827183 | 10.1021/np200492k | Salmonella typhimurium | 1 |
| 21827183 | 10.1021/np200492k | Proteus vulgaris | 1 |
| 21827183 | 10.1021/np200492k | Escherichia coli | 1 |
| 21827183 | 10.1021/np200492k | Aspergillus fumigatus | 1 |
| 21827183 | 10.1021/np200492k | Trichophyton rubrum | 1 |
| 21827183 | 10.1021/np200492k | Trichophyton mentagrophytes | 1 |
| 21827183 | 10.1021/np200492k | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine