Compound Detail
CHEMBL5395480
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CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCS(=O)(=O)CC3)CC4)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5395480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEILSCWVGFIDJL-JOCHJYFZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
2.35
ALogP
10
HBA
1
HBD
128.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.77 | 7.77 | 16.9 | 1 |
| MDA-MB-361 CHEMBL614129 | IC50 | 7.65 | 7.65 | 22.3 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.53 | 6.53 | 292.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substra... | 38364599 |
| MV4-11 | IC50 | = | 6.7 | nM | 8.17 | Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... | 38364599 |
| MDA-MB-231 | IC50 | = | 16.9 | nM | 7.77 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38364599 |
| MDA-MB-361 | IC50 | = | 22.3 | nM | 7.65 | Antiproliferative activity against human MDA-MB-361 cells assessed as inhibition... | 38364599 |
| Bromodomain-containing protein 4 | IC50 | = | 292.7 | nM | 6.53 | 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 | 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