Compound Detail
CHEMBL5207310
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COc1cc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2cc1C(C)(C)O
Basic Information
| ChEMBL ID | CHEMBL5207310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIPXOWRIGWYKQR-SSEXGKCCSA-N |
2
Targets
3
Activities
1
Assay Types
10
PK Parameters
3
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
5.55
ALogP
8
HBA
1
HBD
87.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 8.7 | 1.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.15 | hr | Homo sapiens |
| T1/2 | 0.2167 | hr | Rattus norvegicus |
| T1/2 | 0.08333 | hr | Mus musculus |
| T1/2 | 0.15 | hr | Canis lupus familiaris |
| T1/2 | 0.01667 | hr | Macaca fascicularis |
| t1/2 | - | - | Homo sapiens |
| t1/2 | - | - | Rattus norvegicus |
| T1/2 | 2.0 | hr | Mus musculus |
| t1/2 | - | - | Canis lupus familiaris |
| t1/2 | - | - | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues)... | 35859878 |
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of c-MYC expression in human JJN-3R cells measured after 4 hrs | 35859878 |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human JJN-3R cells assessed as inhibition of ... | 35859878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859878 | 10.1021/acsmedchemlett.2c00219 | ADMET | 11 |
| 35859878 | 10.1021/acsmedchemlett.2c00219 | Unchecked | 2 |
| 35859878 | 10.1021/acsmedchemlett.2c00219 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine