Compound Detail
CHEMBL5085763
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Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCNCC3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL5085763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDQRUFOIILWCQL-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
6.31
ALogP
6
HBA
2
HBD
67.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Kd 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 6.58 | 6.58 | 260.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.51 | 6.4033 | 310.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 260.0 | nM | 6.58 | Binding affinity to wild-type human full length p38-alpha (M1 to S360 residues) ... | 35007061 |
| Bromodomain-containing protein 4 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy as... | 35007061 |
| Bromodomain-containing protein 4 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of BRD4-BD1 (unknown origin) | 35324195 |
| Bromodomain-containing protein 4 | IC50 | = | 640.0 | nM | 6.19 | Inhibition of BRD4 D1 (unknown origin) by alphascreen assay | 35007061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35007061 | 10.1021/acs.jmedchem.1c01779 | Bromodomain-containing protein 4 | 2 |
| 35007061 | 10.1021/acs.jmedchem.1c01779 | Mitogen-activated protein kinase 14 | 1 |
| 35324195 | 10.1021/acs.jmedchem.1c01835 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine