Compound Detail
CHEMBL3334822
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CC(C)[C@@H](NC(=O)C[C@@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL3334822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCGBRPPVNAYOKQ-YOMUGFJLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
425.0
MW (Da)
2.70
ALogP
4
HBA
3
HBD
89.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.11
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 2.0 | nM | 8.7 | Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells | 25101488 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 7800.0 | nM | 5.11 | Transactivation of human full-length PXR transfected in human HepG2 cells after ... | 25101488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25101488 | 10.1021/jm5003167 | C-C chemokine receptor type 1 | 2 |
| 25101488 | 10.1021/jm5003167 | Liver microsome | 2 |
| 25101488 | 10.1021/jm5003167 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 25101488 | 10.1021/jm5003167 | Liver | 1 |
Data from ChEMBL 36 via Core Engine