Compound Detail
CHEMBL5220623
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Basic Information
| ChEMBL ID | CHEMBL5220623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIOZLEANHAFFJH-SECBINFHSA-N |
2
Targets
6
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
247.3
MW (Da)
2.25
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C motif chemokine 2 CHEMBL1649052 | IC50 | 7.3 | 6.65 | 50.1 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.8 | 6.5 | 158.5 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.35 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 2.64 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 0.45 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C motif chemokine 2 | IC50 | = | 50.12 | nM | 7.3 | Inhibition of MCP-1 in LPS-stimulated human PBMC cells pretreated with compound ... | 37736196 |
| Bromodomain-containing protein 4 | IC50 | = | 158.49 | nM | 6.8 | Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay | 36378954 |
| Bromodomain-containing protein 4 | IC50 | = | 158.49 | nM | 6.8 | Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay | 37736196 |
| Bromodomain-containing protein 4 | IC50 | = | 630.96 | nM | 6.2 | Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay | 36378954 |
| Bromodomain-containing protein 4 | IC50 | = | 630.96 | nM | 6.2 | Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay | 37736196 |
| C-C motif chemokine 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound... | 37736196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37736196 | 10.1021/acsmedchemlett.3c00242 | Bromodomain-containing protein 4 | 5 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | ADMET | 4 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | No relevant target | 3 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | Bromodomain-containing protein 4 | 2 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | Cytochrome P450 3A4 | 2 |
| 37736196 | 10.1021/acsmedchemlett.3c00242 | C-C motif chemokine 2 | 2 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine