Compound Detail
CHEMBL1824835
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1824835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAGLKJAPRSHHAX-ZFALSOKSSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
420.7
MW (Da)
5.55
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.5
EC50 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NPC1-like intracellular cholesterol transporter 1 CHEMBL2027 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.5 | 4.5 | 31800.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.46 | 4.46 | 35100.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.46 | 4.46 | 34400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NPC1-like intracellular cholesterol transporter 1 | EC50 | = | 4300.0 | nM | 5.37 | Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) express... | 24928400 |
| A549 | IC50 | = | 31800.0 | nM | 4.5 | Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... | 21797280 |
| HT-29 | IC50 | = | 34000.0 | nM | 4.47 | Cytotoxicity against human HT-29 cells assessed as cell viability after 48 hrs b... | 21797280 |
| HepG2 | IC50 | = | 34400.0 | nM | 4.46 | Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... | 21797280 |
| PC-3 | IC50 | = | 35100.0 | nM | 4.46 | Cytotoxicity against human PC3 cells assessed as cell viability after 48 hrs by ... | 21797280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21797280 | 10.1021/jm200803d | HT-29 | 1 |
| 21797280 | 10.1021/jm200803d | HepG2 | 1 |
| 21797280 | 10.1021/jm200803d | A549 | 1 |
| 21797280 | 10.1021/jm200803d | PC-3 | 1 |
| 24928400 | 10.1016/j.bmcl.2014.05.064 | NPC1-like intracellular cholesterol transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine