Compound Detail
CHEMBL271528
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CCC1(N2CCC(c3cc(-c4ccc(F)cc4Cl)c4c(c3)N(c3c(Cl)cccc3Cl)C(=O)NC4)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL271528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUWJYZIJCACDAR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
572.9
MW (Da)
8.94
ALogP
2
HBA
1
HBD
35.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Blood CHEMBL613416 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 206.26 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 31.1 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Vd | 4.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Blood | IC50 | = | 7.0 | nM | 8.15 | Suppression of TNFalpha production in LPS-stimulated whole blood | 18271520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18271520 | 10.1021/jm070654j | Rattus norvegicus | 5 |
| 18271520 | 10.1021/jm070654j | Blood | 1 |
Data from ChEMBL 36 via Core Engine