Compound Detail
CHEMBL4571977
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CC(C)(O)c1ccc2c(c1)/C(=C\CCN1CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C1)c1cccnc1CO2
Basic Information
| ChEMBL ID | CHEMBL4571977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGFJFBOLVLFLLN-MINUYBSSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
533.1
MW (Da)
6.30
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.40
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 9.1 | 8.92 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 0.8 | nM | 9.1 | Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adhere... | 30455146 |
| C-C chemokine receptor type 1 | IC50 | = | 1.8 | nM | 8.74 | Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemot... | 30455146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30455146 | 10.1016/j.bmcl.2018.11.015 | C-C chemokine receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine