Compound Detail
CHEMBL3906175
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CCOC(=O)[C@@H]1CCCN1C(=O)c1cccc(Nc2c(NC(c3ccc(C)o3)C3CCCS3)c(=O)c2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL3906175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJWVRSVJDTUULR-NLMOZGTASA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
4.28
ALogP
9
HBA
2
HBD
118.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 6.97 | 6.97 | 106.0 | 2 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 6.15 | 6.15 | 711.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 106.0 | nM | 6.97 | In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2â¿ or â¿¿U2OS hCXCR1 β-arres... | - |
| C-X-C chemokine receptor type 2 | IC50 | = | 106.0 | nM | 6.97 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 711.0 | nM | 6.15 | In Vitro Affinity Assay: â¿¿PathHunter HEK293-CXCR2â¿ or â¿¿U2OS hCXCR1 β-arres... | - |
| C-X-C chemokine receptor type 1 | IC50 | = | 711.0 | nM | 6.15 | In Vitro Affinity Assay: The in vitro affinity of the compounds of the present i... | - |
Data from ChEMBL 36 via Core Engine