Compound Detail
CHEMBL5569535
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
Basic Information
| ChEMBL ID | CHEMBL5569535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAFDMWGGQQODTL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
3.63
ALogP
10
HBA
2
HBD
113.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | Ki | 7.67 | 7.67 | 21.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 5/CDK5 activator 1 | Ki | = | 2.4 | nM | 8.62 | Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 1... | 38583237 |
| CDK9/cyclin T1 | Ki | = | 2.7 | nM | 8.57 | Inhibition of full-length recombinant N-terminal GST-tagged human CDK9 (1 to 372... | 38583237 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 4.9 | nM | 8.31 | Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/c... | 38583237 |
| CDK7/Cyclin H/MNAT1 | Ki | = | 21.3 | nM | 7.67 | Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in bacu... | 38583237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38583237 | 10.1016/j.bmc.2024.117711 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 38583237 | 10.1016/j.bmc.2024.117711 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 38583237 | 10.1016/j.bmc.2024.117711 | CDK7/Cyclin H/MNAT1 | 1 |
| 38583237 | 10.1016/j.bmc.2024.117711 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine