Compound Detail
CHEMBL3819013
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C[C@@H]1CN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL3819013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLLOVPYJXBHDTQ-PHIMTYICSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.4
MW (Da)
4.28
ALogP
5
HBA
3
HBD
108.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 8.4 | 6.95 | 4.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 279.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 96.0 | hr.ng/g | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 3.981 | nM | 8.4 | Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhib... | 27096048 |
| C-X-C chemokine receptor type 2 | IC50 | = | 3162.28 | nM | 5.5 | Antagonist activity at human recombinant CXCR2 assessed as inhibition of CXCL1-i... | 27096048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27096048 | 10.1021/acsmedchemlett.5b00489 | C-X-C chemokine receptor type 2 | 2 |
| 27096048 | 10.1021/acsmedchemlett.5b00489 | Blood | 1 |
| 27096048 | 10.1021/acsmedchemlett.5b00489 | Brain | 1 |
| 27096048 | 10.1021/acsmedchemlett.5b00489 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine