Compound Detail
CHEMBL5090538
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CN1C[C@H]2c3ccccc3C[C@@H](C1=O)N2C(=O)c1cn(C)c(=O)c2[nH]ccc12
Basic Information
| ChEMBL ID | CHEMBL5090538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBYZHHIVMFYGJA-IRXDYDNUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
1.45
ALogP
4
HBA
1
HBD
78.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 CHEMBL2150837 | IC50 | 5.5 | 5.475 | 3162.3 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATPase family AAA domain-containing protein 2 | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in ... | 35133824 |
| ATPase family AAA domain-containing protein 2 | IC50 | = | 3560.0 | nM | 5.45 | Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in ... | 35133824 |
| Bromodomain-containing protein 4 | IC50 | = | 7943.28 | nM | 5.1 | Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (u... | 35133824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35133824 | 10.1021/acs.jmedchem.1c01871 | ATPase family AAA domain-containing protein 2 | 3 |
| 35133824 | 10.1021/acs.jmedchem.1c01871 | Bromodomain-containing protein 4 | 1 |
| 35133824 | 10.1021/acs.jmedchem.1c01871 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine