Compound Detail
CHEMBL5417454
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CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(S(C)(=O)=O)CC3)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5417454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDYSUCFDCGSSEQ-HSZRJFAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
626.8
MW (Da)
2.20
ALogP
10
HBA
1
HBD
131.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.77 | 5.77 | 1684.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 4.1 | nM | 8.39 | Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substra... | 38364599 |
| Bromodomain-containing protein 4 | IC50 | = | 1684.3 | nM | 5.77 | Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated ... | 38364599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38364599 | 10.1016/j.bmc.2024.117609 | Serine/threonine-protein kinase PLK1 | 1 |
| 38364599 | 10.1016/j.bmc.2024.117609 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine