Compound Detail
CHEMBL5219602
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Basic Information
| ChEMBL ID | CHEMBL5219602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJVJSGBELMMESS-DIFFPNOSSA-N |
3
Targets
4
Activities
2
Assay Types
14
PK Parameters
7
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
1.41
ALogP
5
HBA
2
HBD
78.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Kd 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.5 | 7.35 | 31.6 | 2 |
| C-C motif chemokine 2 CHEMBL1649052 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
| Transcription intermediary factor 1-alpha CHEMBL3108638 | Kd | 5.9 | 5.9 | 1258.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.8 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.65 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 0.45 | mL.min-1.g-1 | Homo sapiens |
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 28.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 60.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 67.0 | % | Rattus norvegicus |
| F | 79.0 | % | Canis lupus familiaris |
| Fu | 0.0068 | - | Rattus norvegicus |
| Fu | 0.0047 | - | Canis lupus familiaris |
| T1/2 | 0.74 | hr | Rattus norvegicus |
| T1/2 | 1.4 | hr | Canis lupus familiaris |
| T1/2 | 1000.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 31.62 | nM | 7.5 | Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay | 36378954 |
| C-C motif chemokine 2 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by i... | 36378954 |
| Bromodomain-containing protein 4 | IC50 | = | 63.1 | nM | 7.2 | Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay | 36378954 |
| Transcription intermediary factor 1-alpha | Kd | = | 1258.93 | nM | 5.9 | Binding affinity to human TRIM24 bromodomain by BROMOscan method | 36378954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36378954 | 10.1021/acs.jmedchem.2c01102 | ADMET | 19 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | Bromodomain-containing protein 4 | 2 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | No relevant target | 2 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | Cytochrome P450 3A4 | 2 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | C-C motif chemokine 2 | 1 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36378954 | 10.1021/acs.jmedchem.2c01102 | Transcription intermediary factor 1-alpha | 1 |
Data from ChEMBL 36 via Core Engine