Compound Detail
CHEMBL5082732
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Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@H]2CCN(CCN(C)C)C2)n1
Basic Information
| ChEMBL ID | CHEMBL5082732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVEBRKLPVWPNPS-SANMLTNESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
7.06
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.14
Kd 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 7.75 | 7.75 | 18.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 6.11 | 6.11 | 780.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.14 | 5.14 | 7200.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Kd | = | 18.0 | nM | 7.75 | Binding affinity to BRD4 D1 (unknown origin) assessed as dissociation constant b... | 35007061 |
| Mitogen-activated protein kinase 14 | Kd | = | 780.0 | nM | 6.11 | Binding affinity to wild-type human full length p38-alpha (M1 to S360 residues) ... | 35007061 |
| Unchecked | EC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human liver sinusoidal endothelial cells assessed as viable... | 35007061 |
| A549 | EC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human A549 cells assessed as viable cells incubated for 23 ... | 35007061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35007061 | 10.1021/acs.jmedchem.1c01779 | Bromodomain-containing protein 4 | 5 |
| 35007061 | 10.1021/acs.jmedchem.1c01779 | Unchecked | 5 |
| 35007061 | 10.1021/acs.jmedchem.1c01779 | Bromodomain-containing protein 2 | 4 |
| 35007061 | 10.1021/acs.jmedchem.1c01779 | Bromodomain-containing protein 3 | 2 |
| 35007061 | 10.1021/acs.jmedchem.1c01779 | A549 | 2 |
| 35007061 | 10.1021/acs.jmedchem.1c01779 | Bromodomain testis-specific protein | 1 |
| 35007061 | 10.1021/acs.jmedchem.1c01779 | Mitogen-activated protein kinase 14 | 1 |
| 35007061 | 10.1021/acs.jmedchem.1c01779 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine