Compound Detail
CHEMBL5420897
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O=C1CC[C@@H](N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL5420897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCEHIDWONYOKOJ-RUZDIDTESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
613.7
MW (Da)
3.89
ALogP
8
HBA
3
HBD
159.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 6.13 | 6.13 | 748.9 | 1 |
| BT-474 CHEMBL614529 | IC50 | 4.37 | 4.37 | 42291.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK12/Cyclin K | IC50 | = | 748.9 | nM | 6.13 | Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed ... | 36827953 |
| BT-474 | IC50 | = | 42291.0 | nM | 4.37 | Cytotoxicity against human BT-474 cells incubated for 48 hrs by CCK-8 reagent mi... | 36827953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36827953 | 10.1016/j.ejmech.2023.115199 | CDK12/Cyclin K | 1 |
| 36827953 | 10.1016/j.ejmech.2023.115199 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine