Compound Detail
CHEMBL4798916
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Basic Information
| ChEMBL ID | CHEMBL4798916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLIFZZITPODXKX-HNNXBMFYSA-N |
6
Targets
7
Activities
3
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
2.63
ALogP
7
HBA
3
HBD
123.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
EC50 1 meas. best 6.54
Kd 1 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | Kd | 9.82 | 9.82 | 0.1 | 1 |
| A673 CHEMBL614517 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| HCC70 CHEMBL1075461 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 6.67 | 6.67 | 215.0 | 1 |
| HCC70 CHEMBL1075461 | EC50 | 6.54 | 6.54 | 287.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.04 | 6.04 | 907.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.79 | 5.79 | 1638.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 394.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 89.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 7/ cyclin H | Kd | = | 0.15 | nM | 9.82 | Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... | 34726887 |
| A673 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of cell proliferation of human A673 cells incubated for 72 hrs by CyQ... | - |
| HCC70 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of cell proliferation of human HCC70 cells incubated for 72 hrs by Cy... | - |
| CDK12/Cyclin K | IC50 | = | 215.0 | nM | 6.67 | Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
| HCC70 | EC50 | = | 287.0 | nM | 6.54 | Antiproliferative activity against human HCC70 cells incubated for 72 hrs by Cel... | 34726887 |
| CDK9/cyclin T1 | IC50 | = | 907.0 | nM | 6.04 | Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 1638.0 | nM | 5.79 | Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34726887 | 10.1021/acs.jmedchem.1c01171 | ADMET | 3 |
| 34726887 | 10.1021/acs.jmedchem.1c01171 | Cyclin-dependent kinase 7/ cyclin H | 2 |
| 34726887 | 10.1021/acs.jmedchem.1c01171 | No relevant target | 1 |
| 34726887 | 10.1021/acs.jmedchem.1c01171 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 34726887 | 10.1021/acs.jmedchem.1c01171 | HCC70 | 1 |
| 34726887 | 10.1021/acs.jmedchem.1c01171 | CDK9/cyclin T1 | 1 |
| 34726887 | 10.1021/acs.jmedchem.1c01171 | CDK12/Cyclin K | 1 |
Data from ChEMBL 36 via Core Engine