Compound Detail
CHEMBL5194816
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Cc1nc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
Basic Information
| ChEMBL ID | CHEMBL5194816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHUDIJJINHPGKN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
6.02
ALogP
8
HBA
2
HBD
87.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.75 | 6.75 | 177.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 6.66 | 6.66 | 218.0 | 1 |
| CDK6/cyclin D1 CHEMBL2111455 | IC50 | 6.17 | 6.17 | 677.0 | 1 |
| Cyclin-dependent kinase 11A CHEMBL5416 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 177.0 | nM | 6.75 | Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed ... | 35597007 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 218.0 | nM | 6.66 | Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed ... | 35597007 |
| CDK6/cyclin D1 | IC50 | = | 677.0 | nM | 6.17 | Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed ... | 35597007 |
| Cyclin-dependent kinase 11A | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transf... | 35597007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35597007 | 10.1016/j.ejmech.2022.114433 | Cyclin-dependent kinase 11A | 1 |
| 35597007 | 10.1016/j.ejmech.2022.114433 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 35597007 | 10.1016/j.ejmech.2022.114433 | CDK6/cyclin D1 | 1 |
| 35597007 | 10.1016/j.ejmech.2022.114433 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine