Compound Detail
CHEMBL5083688
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Basic Information
| ChEMBL ID | CHEMBL5083688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCHKTFSWKCJOTQ-LBPRGKRZSA-N |
5
Targets
5
Activities
3
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
3.68
ALogP
5
HBA
3
HBD
89.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.22
EC50 1 meas. best 7.44
Kd 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | Kd | 10.05 | 10.05 | 0.1 | 1 |
| HCC70 CHEMBL1075461 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.46 | 6.46 | 347.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 656.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 62.0 | mL.min-1.kg-1 | Mus musculus |
| F | 43.0 | % | 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 | = | 0.09 | nM | 10.05 | Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... | 34726887 |
| HCC70 | EC50 | = | 36.0 | nM | 7.44 | Antiproliferative activity against human HCC70 cells incubated for 72 hrs by Cel... | 34726887 |
| CDK12/Cyclin K | IC50 | = | 60.0 | nM | 7.22 | Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
| CDK9/cyclin T1 | IC50 | = | 86.0 | nM | 7.07 | Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 347.0 | nM | 6.46 | 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 | 4 |
| 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 | Cyclin-dependent kinase 7/ cyclin H | 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