Compound Detail
CHEMBL4092981
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Basic Information
| ChEMBL ID | CHEMBL4092981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQGOXGMCHYWWCV-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
2.10
ALogP
8
HBA
3
HBD
148.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Bovine cyclin A CHEMBL4106153 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Cyclin-dependent kinase 5 CHEMBL4036 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Bovine cyclin A | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A | 28005359 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected ... | 28005359 |
| CDK9/cyclin T1 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human fu... | 28005359 |
| Cyclin-dependent kinase 5 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human CDK5 (unknown origin) | 28005359 |
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombin... | 28005359 |
| Unchecked | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of Cdk4/Cyclin D (unknown origin) | 28005359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28005359 | 10.1021/acs.jmedchem.6b01254 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 28005359 | 10.1021/acs.jmedchem.6b01254 | CDK2/Bovine cyclin A | 1 |
| 28005359 | 10.1021/acs.jmedchem.6b01254 | Unchecked | 1 |
| 28005359 | 10.1021/acs.jmedchem.6b01254 | Cyclin-dependent kinase 7/ cyclin H | 1 |
| 28005359 | 10.1021/acs.jmedchem.6b01254 | CDK9/cyclin T1 | 1 |
| 28005359 | 10.1021/acs.jmedchem.6b01254 | Cyclin-dependent kinase 5 | 1 |
Data from ChEMBL 36 via Core Engine