Compound Detail
CHEMBL520938
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Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)Cn3cnc(N)c4ncnc3-4)C[C@@H]1O2
Basic Information
| ChEMBL ID | CHEMBL520938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GACPZBUVEBGCNP-DKGPUHFJSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
2.90
ALogP
8
HBA
1
HBD
109.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.92
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.92 | 6.715 | 120.0 | 2 |
| Huh-7 CHEMBL614039 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 120.0 | nM | 6.92 | Neuroprotective activity in tetracycline-stimulated human MC65 cells assessed as... | 23025824 |
| NON-PROTEIN TARGET | EC50 | = | 310.0 | nM | 6.51 | Cell protective activity in human MC65 cells assessed as protection against amyl... | 19121940 |
| Huh-7 | EC50 | = | 600.0 | nM | 6.22 | Induction of ABCA1 mRNA expression in human HuH7 cells after 24 hrs | 23025824 |
| Unchecked | EC50 | = | 900.0 | nM | 6.05 | Induction of ABCA1 mRNA expression in human MC65 cells after 24 hrs | 23025824 |
| Sterol O-acyltransferase 1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining a... | 23025824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23025824 | 10.1021/jm3012189 | ADMET | 3 |
| 23025824 | 10.1021/jm3012189 | Sterol O-acyltransferase 1 | 2 |
| 19121940 | 10.1016/j.bmcl.2008.12.060 | NON-PROTEIN TARGET | 1 |
| 23025824 | 10.1021/jm3012189 | NON-PROTEIN TARGET | 1 |
| 23025824 | 10.1021/jm3012189 | Huh-7 | 1 |
| 23025824 | 10.1021/jm3012189 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine