Compound Detail
CHEMBL4786555
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Basic Information
| ChEMBL ID | CHEMBL4786555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFEWHEFVBQRIIR-LBPRGKRZSA-N |
4
Targets
7
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
4.44
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Kd 1 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | Kd | 9.68 | 9.68 | 0.2 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 7.7 | 7.57 | 20.0 | 2 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.39 | 7.045 | 41.0 | 2 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.28 | 6.99 | 52.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1477.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 120.0 | mL.min-1.kg-1 | Mus musculus |
| F | 40.0 | % | 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 | = | 0.21 | nM | 9.68 | Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... | 34726887 |
| CDK12/Cyclin K | IC50 | = | 20.0 | nM | 7.7 | Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FA... | - |
| CDK12/Cyclin K | IC50 | = | 36.0 | nM | 7.44 | Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
| CDK9/cyclin T1 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incu... | - |
| CDK9/cyclin T1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide subst... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34726887 | 10.1021/acs.jmedchem.1c01171 | ADMET | 3 |
| 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 | 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