Compound Detail
CHEMBL5080097
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Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL5080097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRLZGRRJGHILMO-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
5.98
ALogP
7
HBA
2
HBD
84.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.89
Kd 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.89 | 6.0975 | 130.0 | 4 |
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 5.72 | 5.72 | 1900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.6 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.08 | - | Homo sapiens |
| T1/2 | 0.9033 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of BRD4-BD1 (unknown origin) | 35324195 |
| Bromodomain-containing protein 4 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of 6-His tagged BRD4 BD1 (unknown origin) expressed in Escherichia co... | 33616410 |
| Bromodomain-containing protein 4 | IC50 | = | 940.0 | nM | 6.03 | Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method | 34236185 |
| Mitogen-activated protein kinase 14 | Kd | = | 1900.0 | nM | 5.72 | Binding affinity to wild-type human full length p38-alpha (M1 to S360 residues) ... | 35007061 |
| Bromodomain-containing protein 4 | IC50 | = | 26000.0 | nM | 4.58 | Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method | 34236185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36262390 | 10.1021/acsmedchemlett.2c00300 | Unchecked | 5 |
| 34236185 | 10.1021/acs.jmedchem.1c00933 | ADMET | 3 |
| 34236185 | 10.1021/acs.jmedchem.1c00933 | Bromodomain-containing protein 4 | 2 |
| 33616410 | 10.1021/acs.jmedchem.0c01487 | 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 |
| 33616410 | 10.1021/acs.jmedchem.0c01487 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine