Compound Detail
CHEMBL5408181
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C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
Basic Information
| ChEMBL ID | CHEMBL5408181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLTIAQHQEZGHPJ-DHIUTWEWSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
6.19
ALogP
4
HBA
0
HBD
59.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
EC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 9.0 | 7.8333 | 1.0 | 3 |
| Bromodomain-containing protein 4 CHEMBL1163125 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| C-C motif chemokine 2 CHEMBL1649052 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of histone binding to BRD4 (unknown origin) expressed in HEK293 cells... | 37736196 |
| Bromodomain-containing protein 4 | EC50 | = | 3.981 | nM | 8.4 | Inhibition of halo-tagged BRD4 (unknown origin) expressed in HEK293 cells incuba... | 37736196 |
| Bromodomain-containing protein 4 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay | 37736196 |
| Bromodomain-containing protein 4 | IC50 | = | 79.43 | nM | 7.1 | Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay | 37736196 |
| C-C motif chemokine 2 | IC50 | = | 79.43 | nM | 7.1 | Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound... | 37736196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37736196 | 10.1021/acsmedchemlett.3c00242 | Bromodomain-containing protein 4 | 5 |
| 37736196 | 10.1021/acsmedchemlett.3c00242 | C-C motif chemokine 2 | 2 |
| 37736196 | 10.1021/acsmedchemlett.3c00242 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine