Compound Detail
CHEMBL3334727
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)[C@@H](NC(=O)N[C@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL3334727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHILZTIHDULTLZ-KTIHBUSBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.0
MW (Da)
3.02
ALogP
4
HBA
4
HBD
101.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
EC50 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.52 | 8.26 | 3.0 | 2 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 3.0 | nM | 8.52 | Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells | 25101488 |
| C-C chemokine receptor type 1 | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition ... | 25101488 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 5700.0 | nM | 5.24 | 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