Compound Detail
CHEMBL4562140
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C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO
Basic Information
| ChEMBL ID | CHEMBL4562140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZECRCLSIGFCIO-RISCZKNCSA-N |
2
Targets
3
Activities
3
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
1.53
ALogP
8
HBA
3
HBD
124.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.49
Kd 1 meas. best 9.4
Ki 1 meas. best 9.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 9.61 | 9.61 | 0.2 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | Kd | 9.4 | 9.4 | 0.4 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | Ki | = | 0.2455 | nM | 9.61 | Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK29... | 37523859 |
| C-X-C chemokine receptor type 1 | Kd | = | 0.3981 | nM | 9.4 | Binding affinity to CXCL1 (unknown origin) expressed in human Polymorphonuclear ... | 37523859 |
| C-X-C chemokine receptor type 2 | IC50 | = | 3.2 | nM | 8.49 | Antagonist activity at CXCR2 (unknown origin) | 36780833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 36780833 | 10.1016/j.ejmech.2023.115175 | ADMET | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 37523859 | 10.1021/acs.jmedchem.3c00849 | C-X-C chemokine receptor type 2 | 1 |
| 37523859 | 10.1021/acs.jmedchem.3c00849 | C-X-C chemokine receptor type 1 | 1 |
| 36780833 | 10.1016/j.ejmech.2023.115175 | C-X-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine