Compound Detail
CHEMBL4166454
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Basic Information
| ChEMBL ID | CHEMBL4166454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYYRNPIGDRRGLJ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
328.8
MW (Da)
3.47
ALogP
4
HBA
2
HBD
75.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.11
Ki 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromal cell-derived factor 1 CHEMBL3286074 | Ki | 6.57 | 6.57 | 267.0 | 1 |
| Stromal cell-derived factor 1 CHEMBL3286074 | Kd | 6.11 | 6.11 | 780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromal cell-derived factor 1 | Ki | = | 267.0 | nM | 6.57 | Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhib... | 30106292 |
| Stromal cell-derived factor 1 | Kd | = | 780.0 | nM | 6.11 | Binding affinity to CXCL12 (unknown origin) assessed as changes in tryptophan fl... | 30106292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30106292 | 10.1021/acs.jmedchem.8b00657 | Mus musculus | 18 |
| 30106292 | 10.1021/acs.jmedchem.8b00657 | No relevant target | 6 |
| 30106292 | 10.1021/acs.jmedchem.8b00657 | Stromal cell-derived factor 1 | 3 |
| 30106292 | 10.1021/acs.jmedchem.8b00657 | C-C motif chemokine 17 | 1 |
| 30106292 | 10.1021/acs.jmedchem.8b00657 | C-C motif chemokine 22 | 1 |
| 30106292 | 10.1021/acs.jmedchem.8b00657 | C-C motif chemokine 5 | 1 |
| 30106292 | 10.1021/acs.jmedchem.8b00657 | C-C motif chemokine 2 | 1 |
Data from ChEMBL 36 via Core Engine