Compound Detail
CHEMBL3901913
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COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(c3ccc(C)o3)C3CCCS3)c(=O)c2=O)c1O
Basic Information
| ChEMBL ID | CHEMBL3901913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDQNDRCZSVEGSG-QHGAOEGBSA-N |
5
Targets
19
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
3.46
ALogP
10
HBA
3
HBD
138.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 19 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 4 CHEMBL2414 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| C-C chemokine receptor type 6 CHEMBL4423 | IC50 | 8.06 | 8.035 | 8.8 | 2 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 7.68 | 7.4243 | 21.0 | 7 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 7.37 | 6.7986 | 43.0 | 7 |
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 6.85 | 6.8 | 140.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine