Compound Detail
CHEMBL125111
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Basic Information
| ChEMBL ID | CHEMBL125111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPEGRCNLPCPVSF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.0
MW (Da)
5.35
ALogP
3
HBA
2
HBD
49.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Ki 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | Ki | 6.61 | 6.61 | 244.0 | 1 |
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | Ki | = | 244.0 | nM | 6.61 | Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine rece... | 10579830 |
| C-C chemokine receptor type 1 | IC50 | = | 760.0 | nM | 6.12 | Inhibitory activity against human Chemokine receptor type 1 expressed in chinese... | 12166951 |
| C-C chemokine receptor type 3 | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) e... | 12166951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12166951 | 10.1021/jm0201767 | C-C chemokine receptor type 1 | 1 |
| 12166951 | 10.1021/jm0201767 | C-C chemokine receptor type 3 | 1 |
| 10579830 | 10.1021/jm990316l | C-C chemokine receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine