Compound Detail
CHEMBL5078192
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Basic Information
| ChEMBL ID | CHEMBL5078192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFRGPUFONMCXQI-RUZDIDTESA-N |
5
Targets
6
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
3.29
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 8.92 | 8.705 | 1.2 | 2 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.81 | 6.81 | 154.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.52 | 6.52 | 301.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 305.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 143.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 69.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 53.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 40.72 | nM | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of Nano-Luc fused human full length CDK5/P35 transfected in HEK293 ce... | 35143203 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p2... | 35143203 |
| CDK7/Cyclin H/MNAT1 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/Cy... | 35143203 |
| CDK6/cyclin D3 | IC50 | = | 125.0 | nM | 6.9 | Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/Cy... | 35143203 |
| CDK9/cyclin T1 | IC50 | = | 154.0 | nM | 6.81 | Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ Hi... | 35143203 |
| CDK2/Cyclin A2 | IC50 | = | 301.0 | nM | 6.52 | Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/Cy... | 35143203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35143203 | 10.1021/acs.jmedchem.1c02069 | ADMET | 11 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | Unchecked | 3 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | Cyclin-dependent kinase 5/CDK5 activator 1 | 2 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | CDK2/Cyclin A2 | 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 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | HEK-293T | 1 |
| 35143203 | 10.1021/acs.jmedchem.1c02069 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine