Compound Detail
CHEMBL5088480
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Basic Information
| ChEMBL ID | CHEMBL5088480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSHAIQLEQCKJIR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.32
ALogP
8
HBA
3
HBD
97.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.33 | 6.33 | 472.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 5.96 | 5.96 | 1107.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 5.71 | 5.71 | 1966.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p2... | 35143203 |
| CDK7/Cyclin H/MNAT1 | IC50 | = | 87.0 | nM | 7.06 | Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/Cy... | 35143203 |
| CDK2/Cyclin A2 | IC50 | = | 472.0 | nM | 6.33 | Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/Cy... | 35143203 |
| CDK6/cyclin D3 | IC50 | = | 1107.0 | nM | 5.96 | Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/Cy... | 35143203 |
| CDK9/cyclin T1 | IC50 | = | 1966.0 | nM | 5.71 | Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ Hi... | 35143203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35143203 | 10.1021/acs.jmedchem.1c02069 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | CDK2/Cyclin A2 | 1 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | Unchecked | 1 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | CDK6/cyclin D3 | 1 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | CDK7/Cyclin H/MNAT1 | 1 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine