Compound Detail
CHEMBL4202644
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COCCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
Basic Information
| ChEMBL ID | CHEMBL4202644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDVDCIIBNIJIPH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
5.27
ALogP
9
HBA
1
HBD
84.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 CHEMBL3885554 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.91 | 6.91 | 124.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.01 | 6.01 | 976.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE as... | 29459274 |
| COLO 205 | IC50 | = | 124.0 | nM | 6.91 | Antiproliferative activity against human COLO205 cells after 96 hrs by CCK8 assa... | 29459274 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 976.0 | nM | 6.01 | Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE ass... | 29459274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29459274 | 10.1016/j.ejmech.2018.02.022 | Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 | 1 |
| 29459274 | 10.1016/j.ejmech.2018.02.022 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 29459274 | 10.1016/j.ejmech.2018.02.022 | COLO 205 | 1 |
| 29459274 | 10.1016/j.ejmech.2018.02.022 | CDK4/CDK1 | 1 |
Data from ChEMBL 36 via Core Engine