Compound Detail
CHEMBL4228016
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CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)/C=C/[C@H](C)C(Cl)(Cl)Cl
Basic Information
| ChEMBL ID | CHEMBL4228016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQVVKTNITFQVMX-JKNZDJNPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.0
MW (Da)
5.41
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL3879850 | IC50 | 6.0 | 5.96 | 1000.0 | 2 |
| Sterol O-acyltransferase 2 CHEMBL3879854 | IC50 | 5.62 | 5.56 | 2400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of African green monkey SOAT1 isolated from CHO cell microsomes asses... | 29631961 |
| Sterol O-acyltransferase 1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of African green monkey SOAT1 expressed in CHO cells assessed as decr... | 29631961 |
| Sterol O-acyltransferase 2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of African green monkey SOAT2 expressed in CHO cells assessed as decr... | 29631961 |
| Sterol O-acyltransferase 2 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of African green monkey SOAT2 isolated from CHO cell microsomes asses... | 29631961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29631961 | 10.1016/j.bmcl.2018.03.077 | CHO | 4 |
| 29631961 | 10.1016/j.bmcl.2018.03.077 | Sterol O-acyltransferase 1 | 2 |
| 29631961 | 10.1016/j.bmcl.2018.03.077 | Sterol O-acyltransferase 2 | 2 |
| 29631961 | 10.1016/j.bmcl.2018.03.077 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine