Compound Detail
CHEMBL2347257
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCN6CCOCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL2347257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVOBDJCOZVJWMD-RRLKWQEHSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
597.9
MW (Da)
7.51
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 5.2 | 5.2 | 6380.0 | 1 |
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 4.16 | 4.16 | 68500.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 4.09 | 4.09 | 81900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 6380.0 | nM | 5.2 | Cytotoxicity against human PC3 cells by MTT assay | 23434227 |
| Cholesteryl ester transfer protein | IC50 | = | 68500.0 | nM | 4.16 | Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl c... | 28802120 |
| BGC-823 | IC50 | = | 81900.0 | nM | 4.09 | Cytotoxicity against human BGC823 cells by MTT assay | 23434227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28802120 | 10.1016/j.ejmech.2017.08.012 | Cholesteryl ester transfer protein | 2 |
| 23434227 | 10.1016/j.bmcl.2013.01.129 | BGC-823 | 1 |
| 23434227 | 10.1016/j.bmcl.2013.01.129 | MCF7 | 1 |
| 23434227 | 10.1016/j.bmcl.2013.01.129 | A549 | 1 |
| 23434227 | 10.1016/j.bmcl.2013.01.129 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine