Compound Detail
CHEMBL4468670
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
Basic Information
| ChEMBL ID | CHEMBL4468670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDCHESFKYUNJPV-FQEVSTJZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.90
ALogP
7
HBA
3
HBD
94.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cyclin-dependent kinase 13/Cyclin-K CHEMBL4296067 | IC50 | 7.53 | 7.53 | 29.3 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 7.13 | 7.13 | 74.4 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.03 | 6.03 | 932.0 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 20.0 | nM | 7.7 | Competitive irreversible inhibition of CDK9/cyclin T (unknown origin) | 31477350 |
| Cyclin-dependent kinase 13/Cyclin-K | IC50 | = | 29.28 | nM | 7.53 | Inhibition of CDK13/Cyclin K (unknown origin) preincubated for 10 mins followed ... | 36827953 |
| CDK12/Cyclin K | IC50 | = | 74.39 | nM | 7.13 | Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed ... | 36827953 |
| BT-474 | IC50 | = | 490.0 | nM | 6.31 | Cytotoxicity against human BT-474 cells incubated for 48 hrs by CCK-8 reagent mi... | 36827953 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 932.0 | nM | 6.03 | Competitive irreversible inhibition of CDK2/cyclin E (unknown origin) | 31477350 |
| CDK7/Cyclin H/MNAT1 | IC50 | = | 1200.0 | nM | 5.92 | Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) | 31477350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31477350 | 10.1016/j.bmcl.2019.126637 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 31477350 | 10.1016/j.bmcl.2019.126637 | CDK9/cyclin T1 | 1 |
| 31477350 | 10.1016/j.bmcl.2019.126637 | CDK7/Cyclin H/MNAT1 | 1 |
| 36827953 | 10.1016/j.ejmech.2023.115199 | CDK12/Cyclin K | 1 |
| 36827953 | 10.1016/j.ejmech.2023.115199 | Cyclin-dependent kinase 13/Cyclin-K | 1 |
| 36827953 | 10.1016/j.ejmech.2023.115199 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine