Compound Detail
CHEMBL1651624
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C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1651624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQOMDNMTNVQXRR-WQLPVBBFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
3.49
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 7.13 | 7.13 | 74.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase | IC50 | = | 7.04 | nM | 8.15 | Inhibition of hog kidney Na+, K+-dependent ATPase | 3020248 |
| NCI-H460 | IC50 | = | 74.8 | nM | 7.13 | Cytotoxicity against human NCI-H460 cells assessed as cell death at 50 nM after ... | 21643465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21643465 | 10.1021/ml100219d | NCI-H460 | 6 |
| 21643465 | 10.1021/ml100219d | 786-0 | 1 |
| 21643465 | 10.1021/ml100219d | DU-145 | 1 |
| 21643465 | 10.1021/ml100219d | UO-31 | 1 |
| 21643465 | 10.1021/ml100219d | TK-10 | 1 |
| 21643465 | 10.1021/ml100219d | SN12C | 1 |
| 21643465 | 10.1021/ml100219d | RXF 393 | 1 |
| 21643465 | 10.1021/ml100219d | CAKI-1 | 1 |
| 21643465 | 10.1021/ml100219d | ACHN | 1 |
| 21643465 | 10.1021/ml100219d | A498 | 1 |
| 3020248 | 10.1021/jm00160a025 | Sodium/potassium-transporting ATPase | 1 |
| 21643465 | 10.1021/ml100219d | OVCAR-8 | 1 |
| 21643465 | 10.1021/ml100219d | OVCAR-3 | 1 |
| 21643465 | 10.1021/ml100219d | HCT-116 | 1 |
| 21643465 | 10.1021/ml100219d | A549 | 1 |
| 21643465 | 10.1021/ml100219d | MOLT-4 | 1 |
| 21643465 | 10.1021/ml100219d | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine