Compound Detail
CHEMBL5568810
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CCS(=O)(=O)N1CCC(NC(=O)CNc2cc(=O)n(C)cc2-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)CC1
Basic Information
| ChEMBL ID | CHEMBL5568810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIPGXBGMESNYML-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
4.17
ALogP
8
HBA
3
HBD
130.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.32 | 6.8 | 4.8 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 p... | 38175809 |
| MV4-11 | IC50 | = | 460.0 | nM | 6.34 | Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... | 38175809 |
| MOLM-13 | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... | 38175809 |
| Bromodomain-containing protein 4 | IC50 | = | 5296.0 | nM | 5.28 | Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 p... | 38175809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38175809 | 10.1021/acs.jmedchem.3c02104 | Bromodomain-containing protein 4 | 2 |
| 38175809 | 10.1021/acs.jmedchem.3c02104 | Unchecked | 1 |
| 38175809 | 10.1021/acs.jmedchem.3c02104 | MV4-11 | 1 |
| 38175809 | 10.1021/acs.jmedchem.3c02104 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine