Compound Detail
CHEMBL4076428
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CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2C[C@H](N3CCCC3)C2)c1O
Basic Information
| ChEMBL ID | CHEMBL4076428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBYPYLOMGPXCEJ-BFYDXBDKSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
454.0
MW (Da)
3.68
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 9.0 | 8.0 | 1.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0065 | - | Rattus norvegicus |
| Fu | 0.114 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 1.0 | nM | 9.0 | Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombi... | 29406702 |
| C-X-C chemokine receptor type 2 | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROa... | 29406702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29406702 | 10.1021/acs.jmedchem.7b01854 | C-X-C chemokine receptor type 2 | 2 |
| 29406702 | 10.1021/acs.jmedchem.7b01854 | Blood | 2 |
| 29406702 | 10.1021/acs.jmedchem.7b01854 | Unchecked | 2 |
| 29406702 | 10.1021/acs.jmedchem.7b01854 | Brain | 2 |
| 29406702 | 10.1021/acs.jmedchem.7b01854 | MDCK-MDR1 | 1 |
| 29406702 | 10.1021/acs.jmedchem.7b01854 | No relevant target | 1 |
| 29406702 | 10.1021/acs.jmedchem.7b01854 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine