Compound Detail
CHEMBL5087797
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCN(C)C)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL5087797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWBUVSFBCHVOPH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
7.45
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.82
EC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 7.82 | 7.82 | 15.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 7.01 | 7.01 | 98.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Kd | = | 15.0 | nM | 7.82 | Binding affinity to BRD4 D1 (unknown origin) assessed as dissociation constant b... | 35007061 |
| Mitogen-activated protein kinase 14 | Kd | = | 98.0 | nM | 7.01 | Binding affinity to wild-type human full length p38-alpha (M1 to S360 residues) ... | 35007061 |
| A549 | EC50 | = | 3600.0 | nM | 5.44 | 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 |
Data from ChEMBL 36 via Core Engine