Compound Detail
CHEMBL1628706
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CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL1628706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEQJVHQCUDMXFG-FHZYATBESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
2.51
ALogP
6
HBA
4
HBD
138.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.18
IC50 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 7.41 | 7.32 | 39.0 | 2 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 7.18 | 7.18 | 66.0 | 1 |
| C-C chemokine receptor type 1 CHEMBL2413 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.88 | 5.88 | 1323.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 39.0 | nM | 7.41 | Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemot... | 30455146 |
| C-C chemokine receptor type 1 | IC50 | = | 59.0 | nM | 7.23 | Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adhere... | 30455146 |
| C-C chemokine receptor type 5 | Ki | = | 66.0 | nM | 7.18 | Binding affinity to CCR5 | 22931505 |
| C-C chemokine receptor type 1 | Ki | = | 74.0 | nM | 7.13 | Binding affinity to CCR1 | 22931505 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 1323.0 | nM | 5.88 | Binding affinity to muscarinic M2 receptor | 22931505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30455146 | 10.1016/j.bmcl.2018.11.015 | C-C chemokine receptor type 1 | 2 |
| 22931505 | 10.1021/jm300682j | Muscarinic acetylcholine receptor M2 | 1 |
| 22931505 | 10.1021/jm300682j | C-C chemokine receptor type 5 | 1 |
| 22931505 | 10.1021/jm300682j | C-C chemokine receptor type 1 | 1 |
| 22931505 | 10.1021/jm300682j | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine