Compound Detail
CHEMBL5188909
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CC(C)n1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21
Basic Information
| ChEMBL ID | CHEMBL5188909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KULPPFCRBINTBS-AWEZNQCLSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.92
ALogP
8
HBA
3
HBD
107.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 12 CHEMBL3559692 | IC50 | 7.51 | 6.71 | 31.0 | 3 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.57 | 5.57 | 2680.0 | 2 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 5.04 | 5.04 | 9090.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 12 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of GST-tagged recombinant human CDK12 (696 to 1082 residues) expresse... | 37731700 |
| Cyclin-dependent kinase 12 | IC50 | = | 491.0 | nM | 6.31 | Inhibition of CDK12 (unknown origin) in presence of high ATP | 35868123 |
| Cyclin-dependent kinase 12 | IC50 | = | 491.0 | nM | 6.31 | Inhibition of GST-tagged recombinant human CDK12 (696 to 1082 residues) expresse... | 37731700 |
| Cyclin-dependent kinase 2 | IC50 | = | 2680.0 | nM | 5.57 | Inhibition of CDK2 (unknown origin) in presence of high ATP | 35868123 |
| Cyclin-dependent kinase 2 | IC50 | = | 2680.0 | nM | 5.57 | Inhibition of full length recombinant human CDK2 expressed in Insect cell in pre... | 37731700 |
| Cyclin-dependent kinase 9 | IC50 | = | 9090.0 | nM | 5.04 | Inhibition of CDK9 (unknown origin) in presence of high ATP | 35868123 |
| Cyclin-dependent kinase 9 | IC50 | = | 9090.0 | nM | 5.04 | Inhibition of full length recombinant human CDK9 expressed in Insect cell in pre... | 37731700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37731700 | 10.1039/d3md00004d | Cyclin-dependent kinase 12 | 2 |
| 35868123 | 10.1016/j.ejmech.2022.114603 | Cyclin-dependent kinase 12 | 1 |
| 35868123 | 10.1016/j.ejmech.2022.114603 | Cyclin-dependent kinase 9 | 1 |
| 35868123 | 10.1016/j.ejmech.2022.114603 | Cyclin-dependent kinase 7 | 1 |
| 35868123 | 10.1016/j.ejmech.2022.114603 | Cyclin-dependent kinase 2 | 1 |
| 35868123 | 10.1016/j.ejmech.2022.114603 | Cyclin-dependent kinase 1 | 1 |
| 37731700 | 10.1039/d3md00004d | Cyclin-dependent kinase 9 | 1 |
| 37731700 | 10.1039/d3md00004d | Cyclin-dependent kinase 7 | 1 |
| 37731700 | 10.1039/d3md00004d | Cyclin-dependent kinase 2 | 1 |
| 37731700 | 10.1039/d3md00004d | Cyclin-dependent kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine