Compound Detail
CHEMBL4850687
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(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4850687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHXAFRBSJGTAFK-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
524.0
MW (Da)
3.44
ALogP
9
HBA
1
HBD
113.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 5.74 | 5.74 | 1834.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.6 | 5.6 | 2490.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.12 | 5.12 | 7601.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of CDK4/Cyclin D3 (unknown origin) by mobility shift assay | 33857728 |
| CDK6/cyclin D3 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of CDK6/Cyclin D3 (unknown origin) by mobility shift assay | 33857728 |
| MCF7 | IC50 | = | 380.0 | nM | 6.42 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33857728 |
| MDA-MB-231 | IC50 | = | 1210.0 | nM | 5.92 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33857728 |
| MDA-MB-453 | IC50 | = | 1750.0 | nM | 5.76 | Antiproliferative activity against human MDA-MB-453 cells assessed as reduction ... | 33857728 |
| Cyclin-dependent kinase 9 | IC50 | = | 1834.0 | nM | 5.74 | Inhibition of CDK9 (unknown origin) | 33857728 |
| NCI-H1299 | IC50 | = | 2490.0 | nM | 5.6 | Antiproliferative activity against human NCI-H1299 cells assessed as reduction i... | 33857728 |
| CDK2/Cyclin A2 | IC50 | = | 7601.0 | nM | 5.12 | Inhibition of CDK2/cyclin A2 (unknown origin) | 33857728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33857728 | 10.1016/j.ejmech.2021.113432 | MDA-MB-231 | 28 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | CDK6/cyclin D3 | 3 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | NCI-H1299 | 2 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | MDA-MB-453 | 2 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | MCF7 | 2 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | Unchecked | 2 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | Cyclin-dependent kinase 4/cyclin D1 | 2 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | L02 | 1 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | Cyclin-dependent kinase 4/6 | 1 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | CDK4/Cyclin D3 | 1 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | ADMET | 1 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | CDK2/Cyclin A2 | 1 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | CDK7/Cyclin H/MNAT1 | 1 |
| 33857728 | 10.1016/j.ejmech.2021.113432 | Cyclin-dependent kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine