Compound Detail
CHEMBL5192909
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CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C5CCOCC5)c4)ccnc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL5192909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHLSLEPMSDUFCE-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
3.01
ALogP
6
HBA
1
HBD
83.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.77
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Caspase-3/Caspase-7 CHEMBL3430905 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc... | 34647738 |
| Caspase-3/Caspase-7 | EC50 | = | 1700.0 | nM | 5.77 | Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G... | 34647738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Cyclin-dependent kinase 9 | 2 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | No relevant target | 2 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | ADMET | 2 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Caspase-3/Caspase-7 | 1 |
Data from ChEMBL 36 via Core Engine