Compound Detail
CHEMBL3099954
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O=c1[nH]c(=O)c2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL3099954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJGYBDAZSZAQSY-INIZCTEOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
457.9
MW (Da)
2.08
ALogP
6
HBA
3
HBD
107.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 560.0 | nM | 6.25 | Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293... | 24332486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332486 | 10.1016/j.bmcl.2013.11.062 | C-C chemokine receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine