Compound Detail
CHEMBL331897
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CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL331897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQHKDCUXFKNNMT-ODCIPOBUSA-O |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.5
MW (Da)
7.63
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 9.05 | 8.985 | 0.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 0.58 | nM | 9.24 | Binding affinity was determined towards C-C chemokine receptor type 3 using [125... | 14505678 |
| C-C chemokine receptor type 1 | IC50 | = | 0.9 | nM | 9.05 | Binding affinity towards C-C chemokine receptor type 1 | 14505678 |
| C-C chemokine receptor type 1 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human CCR1 transfected in CHO cells incubated for 1 hr in presence... | 33310284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14505678 | 10.1016/s0960-894x(03)00748-0 | C-C chemokine receptor type 1 | 1 |
| 14505678 | 10.1016/s0960-894x(03)00748-0 | C-C chemokine receptor type 3 | 1 |
| 33310284 | 10.1016/j.ejmech.2020.113085 | C-C chemokine receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine