Compound Detail
CHEMBL4779066
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Basic Information
| ChEMBL ID | CHEMBL4779066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUDPXOAJUACLFI-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
4.36
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.75
Kd 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 13 CHEMBL1795192 | IC50 | 7.75 | 7.55 | 18.0 | 2 |
| Cyclin-dependent kinase 12 CHEMBL3559692 | Kd | 7.6 | 7.6 | 25.0 | 1 |
| Cyclin-dependent kinase 12 CHEMBL3559692 | IC50 | 6.13 | 6.06 | 740.0 | 2 |
| Cyclin-dependent kinase 7 CHEMBL3055 | IC50 | 5.44 | 5.35 | 3646.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 13 | IC50 | = | 18.0 | nM | 7.75 | Binding affinity to CDK13 (unknown origin) by TR-FRET assay | - |
| Cyclin-dependent kinase 12 | Kd | = | 25.0 | nM | 7.6 | Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin)... | - |
| Cyclin-dependent kinase 13 | IC50 | = | 45.0 | nM | 7.35 | Binding affinity to CDK13 (unknown origin) by TR-FRET assay | - |
| Cyclin-dependent kinase 12 | IC50 | = | 740.0 | nM | 6.13 | Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... | - |
| Cyclin-dependent kinase 12 | IC50 | = | 1019.0 | nM | 5.99 | Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 3646.0 | nM | 5.44 | Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... | - |
| Cyclin-dependent kinase 7 | IC50 | = | 5492.0 | nM | 5.26 | Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substr... | - |
Data from ChEMBL 36 via Core Engine