Compound Detail
CHEMBL46429
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 | CHEMBL46429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXAQVNRYNMCZCK-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
3.60
ALogP
8
HBA
2
HBD
105.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.7
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | Ki | 6.38 | 6.38 | 417.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | Ki | = | 2.0 | nM | 8.7 | Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 inse... | 23301767 |
| Cyclin-dependent kinase 2/cyclin A | Ki | = | 3.0 | nM | 8.52 | Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 inse... | 23301767 |
| Cyclin-dependent kinase 1/cyclin B1 | Ki | = | 5.0 | nM | 8.3 | Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 inse... | 23301767 |
| Cyclin-dependent kinase 7/ cyclin H | Ki | = | 417.0 | nM | 6.38 | Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 ... | 23301767 |
| Cyclin-dependent kinase 2 | Ki | = | 800.0 | nM | 6.1 | Inhibitory activity against human CDK2 (Cyclin dependent kinase 2) | 15027857 |
| Cyclin-dependent kinase 4 | Ki | = | 1600.0 | nM | 5.8 | Inhibitory activity against human CDK4 (Cyclin dependent kinase 4) | 15027857 |
| Homo sapiens | IC50 | = | 3400.0 | nM | 5.47 | Anti-proliferative activity against human tumor cell lines A549, HT-29 and SaOS-... | 15027857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027857 | 10.1021/jm0309957 | Cyclin-dependent kinase 2 | 1 |
| 15027857 | 10.1021/jm0309957 | Cyclin-dependent kinase 4 | 1 |
| 15027857 | 10.1021/jm0309957 | Homo sapiens | 1 |
| 23301767 | 10.1021/jm301475f | HCT-116 | 1 |
| 23301767 | 10.1021/jm301475f | Cyclin-dependent kinase 7/ cyclin H | 1 |
| 23301767 | 10.1021/jm301475f | Cyclin-dependent kinase 2/cyclin A | 1 |
| 23301767 | 10.1021/jm301475f | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 23301767 | 10.1021/jm301475f | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine