Compound Detail
CHEMBL4445310
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Cc1ccc(-n2nc(C(=O)N3C[C@@H](NC(=O)OC(C)(C)C)C4(CC4)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
Basic Information
| ChEMBL ID | CHEMBL4445310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XATQEIXJDDYSQE-RNWIMVQKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
5.49
ALogP
8
HBA
1
HBD
112.9
PSA (Ų)
0.39
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.04 | 8.03 | 9.2 | 2 |
| MM1.S CHEMBL4296471 | IC50 | 6.32 | 6.32 | 484.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 9.2 | nM | 8.04 | Fluorescence Polarization Assay: Expression and purification of the BRD4(I) reco... | - |
| Bromodomain-containing protein 4 | IC50 | = | 9.6 | nM | 8.02 | Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain ... | 31490070 |
| MM1.S | IC50 | = | 484.6 | nM | 6.32 | Antiproliferative activity against human MM1S cells after 72 hrs by CCK8 or SRB ... | 31490070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Bromodomain-containing protein 4 | 1 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | MM1.S | 1 |
Data from ChEMBL 36 via Core Engine