Compound Detail
CHEMBL556314
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Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL556314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFDHCUNXEPNTLZ-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.7
MW (Da)
5.23
ALogP
4
HBA
0
HBD
53.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.48 | 8.3075 | 3.3 | 4 |
| C-C chemokine receptor type 5 CHEMBL1075263 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.64 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 3.3 | nM | 8.48 | Antagonistic activity against human C-C chemokine receptor type 5. | 15055994 |
| C-C chemokine receptor type 5 | IC50 | = | 3.3 | nM | 8.48 | Displacement of [125I]RANTES from human CCR5 expressed in CHO cells | 18267361 |
| C-C chemokine receptor type 5 | IC50 | = | 3.4 | nM | 8.47 | Antagonistic activity against monkey C-C chemokine receptor type 5. | 15055994 |
| C-C chemokine receptor type 5 | IC50 | = | 3.4 | nM | 8.47 | Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in... | 18267361 |
| C-C chemokine receptor type 5 | IC50 | = | 16.0 | nM | 7.8 | Rises in intracellular [Ca2+] levels by using [Ca2+] sensitive Fluo4 dye in C-C ... | 15055994 |
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Compound was evaluated for rises in intracellular [Ca2+] levels pre-incubation a... | 15055994 |
| Unchecked | IC50 | = | 33.0 | nM | 7.48 | Compound was evaluated for rises in intracellular [Ca2+] levels pre-incubation a... | 15055994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055994 | 10.1021/jm031046g | C-C chemokine receptor type 5 | 4 |
| 15055994 | 10.1021/jm031046g | Unchecked | 2 |
| 18267361 | 10.1016/j.bmcl.2008.01.108 | C-C chemokine receptor type 5 | 2 |
| 15055994 | 10.1021/jm031046g | No relevant target | 1 |
| 18267361 | 10.1016/j.bmcl.2008.01.108 | Heart | 1 |
Data from ChEMBL 36 via Core Engine