Compound Detail
CHEMBL5178566
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CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL5178566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMSPJEQBXIFKPD-FIMWSPJOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
897.0
MW (Da)
2.64
ALogP
14
HBA
3
HBD
210.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/DNA damage-binding protein 1 CHEMBL4630734 | IC50 | 9.61 | 9.61 | 0.2 | 1 |
| Protein cereblon/Bromodomain-containing protein 4 CHEMBL4296138 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.42 | 7.075 | 38.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/DNA damage-binding protein 1 | IC50 | = | 0.244 | nM | 9.61 | Protac activity at His-tagged CRBN/FLAG-tagged DDB1 (unknown origin) in presence... | 36170570 |
| Protein cereblon/Bromodomain-containing protein 4 | IC50 | = | 0.924 | nM | 9.03 | Protac activity at Halo-tagged CRBN/Nanoluc fused BRD4 in human HEK293 cells usi... | 36170570 |
| Bromodomain-containing protein 4 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of His6-tagged recombinant human BRD4 BD1 using (SGRGK(Ac)GGK(Ac)GLGK... | 36170570 |
| Bromodomain-containing protein 4 | IC50 | = | 188.0 | nM | 6.73 | Inhibition of His6-tagged recombinant human BRD4 BD2 using (SGRGK(Ac)GGK(Ac)GLGK... | 36170570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36170570 | 10.1021/acs.jmedchem.2c00877 | Bromodomain-containing protein 4 | 2 |
| 36170570 | 10.1021/acs.jmedchem.2c00877 | ADMET | 2 |
| 36170570 | 10.1021/acs.jmedchem.2c00877 | No relevant target | 1 |
| 36170570 | 10.1021/acs.jmedchem.2c00877 | Protein cereblon/DNA damage-binding protein 1 | 1 |
| 36170570 | 10.1021/acs.jmedchem.2c00877 | Protein cereblon/Bromodomain-containing protein 4 | 1 |
| 36170570 | 10.1021/acs.jmedchem.2c00877 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine