Compound Detail
CHEMBL1818812
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CC(C)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)CC[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1818812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPRJKSZSXBGNML-ZMNYHHRKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
530.8
MW (Da)
5.54
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 6.34 | 6.34 | 458.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 458.1 | nM | 6.34 | Induction of apoptosis in human NCI-H460 cells in serum free medium after 12 hrs... | 21572583 |
| NCI-H460 | IC50 | = | 458.0 | nM | 6.34 | 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 |
| 21572583 | 10.1021/ml100291n | MDA-MB-435 | 2 |
| 21572583 | 10.1021/ml100291n | SNB-19 | 1 |
| 21572583 | 10.1021/ml100291n | T47D | 1 |
| 21572583 | 10.1021/ml100291n | HCT-116 | 1 |
| 21572583 | 10.1021/ml100291n | HCT-15 | 1 |
| 21572583 | 10.1021/ml100291n | HT-29 | 1 |
| 21572583 | 10.1021/ml100291n | KM12 | 1 |
| 21572583 | 10.1021/ml100291n | SW-620 | 1 |
| 21572583 | 10.1021/ml100291n | SF-268 | 1 |
| 21572583 | 10.1021/ml100291n | SF-295 | 1 |
| 21572583 | 10.1021/ml100291n | SF-539 | 1 |
| 21572583 | 10.1021/ml100291n | SK-MEL-28 | 1 |
| 21572583 | 10.1021/ml100291n | SNB-75 | 1 |
| 21572583 | 10.1021/ml100291n | U-251 | 1 |
| 21572583 | 10.1021/ml100291n | PC-3 | 1 |
| 21572583 | 10.1021/ml100291n | DU-145 | 1 |
| 21572583 | 10.1021/ml100291n | LOX IMVI | 1 |
| 21572583 | 10.1021/ml100291n | Malme-3M | 1 |
| 21572583 | 10.1021/ml100291n | M14 | 1 |
Data from ChEMBL 36 via Core Engine