Compound Detail
CHEMBL408800
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CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(O)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL408800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYQPUUZHDGKDRB-KLTPPHAJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
5.73
ALogP
6
HBA
2
HBD
81.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.6 | nM | 9.22 | Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant... | 15012999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15012999 | 10.1016/j.bmcl.2003.12.006 | HeLa | 2 |
| 15012999 | 10.1016/j.bmcl.2003.12.006 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine