Compound Detail
CHEMBL4287416
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COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCc4ccc(F)cc4)n3)c(Cl)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4287416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAMSOXVNXMIZHG-WGSAOQKQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.1
MW (Da)
5.57
ALogP
7
HBA
3
HBD
71.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/Cyclin K CHEMBL3038475 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/Cyclin K | IC50 | = | 2.0 | nM | 8.7 | Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubate... | 30253346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30253346 | 10.1016/j.ejmech.2018.09.025 | Unchecked | 2 |
| 30253346 | 10.1016/j.ejmech.2018.09.025 | CDK9/Cyclin K | 1 |
| 30253346 | 10.1016/j.ejmech.2018.09.025 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine