Compound Detail
CHEMBL5088381
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Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.Cl
Basic Information
| ChEMBL ID | CHEMBL5088381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWQUEZSQZFCECF-ZOWNYOTGSA-N |
| Parent Compound | CHEMBL5095895 |
| Active Moiety | CHEMBL5095895 |
5
Targets
5
Activities
3
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
4.47
ALogP
7
HBA
3
HBD
104.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.12
EC50 1 meas. best 8.05
Kd 1 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | Kd | 10.52 | 10.52 | 0.0 | 1 |
| HCC70 CHEMBL1075461 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.72 | 6.72 | 189.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 712.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 38.0 | mL.min-1.kg-1 | Mus musculus |
| F | 36.0 | % | 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 | = | 0.03 | nM | 10.52 | Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... | 34726887 |
| HCC70 | EC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human HCC70 cells incubated for 72 hrs by Cel... | 34726887 |
| CDK12/Cyclin K | IC50 | = | 75.0 | nM | 7.12 | Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
| CDK9/cyclin T1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as sub... | 34726887 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 189.0 | nM | 6.72 | 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 | HCC70 | 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