Compound Detail
CHEMBL2431090
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Basic Information
| ChEMBL ID | CHEMBL2431090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRSQZZRFHBWKKZ-AWEZNQCLSA-N |
1
Targets
2
Activities
1
Assay Types
11
PK Parameters
9
Publications
0
Known Names
Molecular Properties
399.9
MW (Da)
4.75
ALogP
5
HBA
1
HBD
81.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.58 | 7.215 | 26.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 723.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 605.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 46.17 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 11.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 27.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 140.0 | mL.min-1.g-1 | Mus musculus |
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Canis lupus familiaris |
| T1/2 | 1.39 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H... | 24900758 |
| Bromodomain-containing protein 4 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression a... | 24900758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900758 | 10.1021/ml4001485 | Mus musculus | 6 |
| 24900758 | 10.1021/ml4001485 | Rattus norvegicus | 5 |
| 24900758 | 10.1021/ml4001485 | Canis familiaris | 3 |
| 24900758 | 10.1021/ml4001485 | Plasma | 3 |
| 24900758 | 10.1021/ml4001485 | Liver microsomes | 2 |
| 24900758 | 10.1021/ml4001485 | Liver | 2 |
| 24900758 | 10.1021/ml4001485 | Bromodomain-containing protein 4 | 2 |
| 24900758 | 10.1021/ml4001485 | ADMET | 1 |
| 24900758 | 10.1021/ml4001485 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine