Compound Detail
CHEMBL4211828
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CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4211828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEUQWNQSQIEFOJ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.94
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.94 | 5.94 | 1159.0 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 5.51 | 5.51 | 3072.0 | 1 |
| Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 CHEMBL4296065 | IC50 | 5.51 | 5.51 | 3072.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay | 29429832 |
| Cyclin-dependent kinase 6 | IC50 | = | 12.7 | nM | 7.9 | Inhibition of recombinant human full length CDK6 expressed in baculovirus infect... | 29429832 |
| CDK4/Cyclin D3 | IC50 | = | 600.0 | nM | 6.22 | Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by comp... | - |
| MDA-MB-231 | IC50 | = | 1159.0 | nM | 5.94 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by DAPI s... | 29429832 |
| Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 | IC50 | = | 3072.0 | nM | 5.51 | Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovi... | 29429832 |
| CDK1/Cyclin A | IC50 | = | 3072.0 | nM | 5.51 | Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by comp... | - |
| CDK6/cyclin D3 | IC50 | = | 12700.0 | nM | 4.9 | Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by comp... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29429832 | 10.1016/j.bmcl.2017.12.068 | Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 | 1 |
| 29429832 | 10.1016/j.bmcl.2017.12.068 | Cyclin-dependent kinase 4 | 1 |
| 29429832 | 10.1016/j.bmcl.2017.12.068 | Cyclin-dependent kinase 6 | 1 |
| 29429832 | 10.1016/j.bmcl.2017.12.068 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine