Compound Detail
CHEMBL5170195
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Basic Information
| ChEMBL ID | CHEMBL5170195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVDJPUVLCKJATA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
4.88
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
EC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.8 | 7.325 | 16.0 | 2 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Caspase-3/Caspase-7 CHEMBL3430905 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc... | 34647738 |
| Cyclin-dependent kinase 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate... | 34647738 |
| Caspase-3/Caspase-7 | EC50 | = | 140.0 | nM | 6.85 | Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G... | 34647738 |
| Cyclin-dependent kinase 9 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase I... | 34647738 |
| Cyclin-dependent kinase 2 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate prein... | 34647738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Cyclin-dependent kinase 9 | 3 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | No relevant target | 2 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Cyclin-dependent kinase 1 | 1 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Cyclin-dependent kinase 2 | 1 |
| 34647738 | 10.1021/acs.jmedchem.1c01249 | Caspase-3/Caspase-7 | 1 |
Data from ChEMBL 36 via Core Engine