Compound Detail
CHEMBL5421238
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CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)C(=O)N(C3CCN(C)CC3)C4)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5421238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQDVRWIYUXKYQR-HSZRJFAPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
3.78
ALogP
8
HBA
1
HBD
94.1
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| MDA-MB-361 CHEMBL614129 | IC50 | 7.82 | 7.82 | 15.1 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.46 | 7.46 | 35.1 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.12 | 7.12 | 75.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 0.52 | nM | 9.28 | Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substra... | 38364599 |
| MDA-MB-361 | IC50 | = | 15.1 | nM | 7.82 | Antiproliferative activity against human MDA-MB-361 cells assessed as inhibition... | 38364599 |
| MDA-MB-231 | IC50 | = | 35.1 | nM | 7.46 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38364599 |
| Bromodomain-containing protein 4 | IC50 | = | 75.3 | nM | 7.12 | 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 | MDA-MB-231 | 1 |
| 38364599 | 10.1016/j.bmc.2024.117609 | MDA-MB-361 | 1 |
| 38364599 | 10.1016/j.bmc.2024.117609 | MV4-11 | 1 |
| 38364599 | 10.1016/j.bmc.2024.117609 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 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