Compound Detail
CHEMBL3091693
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Basic Information
| ChEMBL ID | CHEMBL3091693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJNWUQIMILTCRR-PKTZIBPZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
378.6
MW (Da)
3.56
ALogP
4
HBA
1
HBD
45.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.7 | 7.555 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of ... | 24936240 |
| C-X-C chemokine receptor type 4 | IC50 | = | 39.0 | nM | 7.41 | Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF... | 24936240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24936240 | 10.1021/ml400183q | C-X-C chemokine receptor type 4 | 3 |
| 24936240 | 10.1021/ml400183q | ADMET | 1 |
Data from ChEMBL 36 via Core Engine