Compound Detail
CHEMBL4790490
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Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL4790490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEWRIBSMLSEECE-HNNXBMFYSA-N |
4
Targets
7
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.08
ALogP
6
HBA
3
HBD
91.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.95
Kd 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | Kd | 10.0 | 10.0 | 0.1 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 6.95 | 6.825 | 112.0 | 2 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.86 | 6.78 | 138.0 | 2 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.7 | 6.52 | 200.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 514.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 150.0 | mL.min-1.kg-1 | Mus musculus |
| F | 16.0 | % | 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 | = | 0.1 | nM | 10.0 | Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... | 34726887 |
| CDK12/Cyclin K | IC50 | = | 112.0 | nM | 6.95 | Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
| CDK9/cyclin T1 | IC50 | = | 138.0 | nM | 6.86 | Inhibition of CDK9/cyclin T1 (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... | - |
| CDK12/Cyclin K | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FA... | - |
| CDK9/cyclin T1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide subst... | - |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 460.0 | nM | 6.34 | 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 | 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