Compound Detail
CHEMBL1277997
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1277997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMWTYEQRXYIMND-DTLXENBRSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
404.7
MW (Da)
6.44
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.25
EC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LAMA-84 CHEMBL2366090 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.01 | 5.01 | 9700.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LAMA-84 | IC50 | = | 5600.0 | nM | 5.25 | Cytotoxicity against human LAMA-84 cells after 48 hrs by Alamar blue assay | 20931970 |
| Unchecked | EC50 | = | 9700.0 | nM | 5.01 | Binding affinity to human GFP-tagged NPC1L1 L1072T/L1168I mutant expressed in HE... | 23830695 |
| HT-29 | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HT-29 cells after 48 hrs by Alamar blue assay | 20931970 |
| HepG2 | IC50 | = | 15600.0 | nM | 4.81 | Cytotoxicity against human HepG2 cells after 48 hrs by Alamar blue assay | 20931970 |
| PC-3 | IC50 | = | 21400.0 | nM | 4.67 | Cytotoxicity against human PC3 cells after 48 hrs by Alamar blue assay | 20931970 |
| ADMET | IC50 | = | 36000.0 | nM | 4.44 | Cytotoxicity against human ARPE19 cells after 48 hrs by Alamar blue assay | 20931970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20931970 | 10.1021/jm1007769 | HT-29 | 1 |
| 20931970 | 10.1021/jm1007769 | LAMA-84 | 1 |
| 20931970 | 10.1021/jm1007769 | PC-3 | 1 |
| 20931970 | 10.1021/jm1007769 | ADMET | 1 |
| 20931970 | 10.1021/jm1007769 | HepG2 | 1 |
| 20931970 | 10.1021/jm1007769 | Unchecked | 1 |
| 23830695 | 10.1016/j.bmc.2013.06.022 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine