Compound Detail
CHEMBL59328
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CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCN(C(=O)c2cccc3ccccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL59328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWHJFZWERDLNIU-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.7
MW (Da)
7.14
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.43 | 8.24 | 3.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.54 | 7.0933 | 29.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 138.97 | nM | Simiiformes |
| F | 100.0 | % | Rattus norvegicus |
| MRT | 14.4 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Simiiformes |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 3.7 | nM | 8.43 | Antagonistic activity against human C-C chemokine receptor type 5. | 15055994 |
| C-C chemokine receptor type 5 | IC50 | = | 8.9 | nM | 8.05 | Antagonistic activity against monkey C-C chemokine receptor type 5. | 15055994 |
| Unchecked | IC50 | = | 29.0 | nM | 7.54 | Compound was evaluated for rises in intracellular [Ca2+] levels pre-incubation a... | 15055994 |
| Unchecked | IC50 | = | 29.4 | nM | 7.53 | Compound was evaluated for rises in intracellular [Ca2+] levels by using [Ca2+] ... | 15055994 |
| Unchecked | IC50 | = | 610.0 | nM | 6.21 | 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 | 3 |
| 15055994 | 10.1021/jm031046g | Unchecked | 3 |
| 15055994 | 10.1021/jm031046g | ADMET | 3 |
| 15055994 | 10.1021/jm031046g | Rattus norvegicus | 2 |
| 15055994 | 10.1021/jm031046g | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine