Compound Detail
CHEMBL1651648
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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@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1651648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQMLFJWIKARBFW-BKKMTDGVSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
2.46
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.32
EC50 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 8.32 | 8.245 | 4.8 | 2 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 8.32 | 8.32 | 4.8 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 7.33 | 7.3075 | 46.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | EC50 | = | 4.8 | nM | 8.32 | Antiviral activity against Human cytomegalovirus Towne infected in HFF assessed ... | 24900847 |
| Sodium/potassium-transporting ATPase | IC50 | = | 4.79 | nM | 8.32 | Inhibition of hog kidney Na+, K+-dependent ATPase | 3020248 |
| Sodium/potassium-transporting ATPase | IC50 | = | 6.79 | nM | 8.17 | Inhibition of hog kidney Na+, K+-dependent ATPase | 3020248 |
| NCI-H460 | IC50 | = | 46.7 | nM | 7.33 | Cytotoxicity against human NCI-H460 cells assessed as cell death at 50 nM after ... | 21643465 |
| NCI-H460 | IC50 | = | 47.03 | nM | 7.33 | Cytotoxicity against human NCI-H460 cell assessed as cell death after 12 hrs by ... | 21660118 |
| NCI-H460 | IC50 | = | 51.71 | nM | 7.29 | Induction of apoptosis in human NCI-H460 cells in serum free medium after 12 hrs... | 21572583 |
| NCI-H460 | IC50 | = | 52.0 | nM | 7.28 | Cytotoxicity in human NCI-H460 cells in serum free medium at 50 nM after 12 hrs ... | 21572583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21572583 | 10.1021/ml100291n | NCI-H460 | 24 |
| 21660118 | 10.1021/ml100290d | NCI-H460 | 9 |
| 21643465 | 10.1021/ml100219d | NCI-H460 | 6 |
| 3981544 | 10.1021/jm00382a023 | Cavia porcellus | 3 |
| 21643465 | 10.1021/ml100219d | NON-PROTEIN TARGET | 3 |
| 3020248 | 10.1021/jm00160a025 | Sodium/potassium-transporting ATPase | 2 |
| 24900847 | 10.1021/ml400529q | HFF | 2 |
| 21643465 | 10.1021/ml100219d | HOP-92 | 1 |
| 21643465 | 10.1021/ml100219d | HCC 2998 | 1 |
| 21643465 | 10.1021/ml100219d | COLO 205 | 1 |
| 21643465 | 10.1021/ml100219d | NCI-H322M | 1 |
| 21643465 | 10.1021/ml100219d | NCI-H23 | 1 |
| 21643465 | 10.1021/ml100219d | NCI-H226 | 1 |
| 21643465 | 10.1021/ml100219d | CCRF-CEM | 1 |
| 21643465 | 10.1021/ml100219d | HOP-62 | 1 |
| 21643465 | 10.1021/ml100219d | EKVX | 1 |
| 24900847 | 10.1021/ml400529q | Unchecked | 1 |
| 21643465 | 10.1021/ml100219d | SR | 1 |
| 21643465 | 10.1021/ml100219d | MOLT-4 | 1 |
| 21643465 | 10.1021/ml100219d | K562 | 1 |
Data from ChEMBL 36 via Core Engine