Compound Detail
CHEMBL4214827
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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(C)CC4)C5)ncc3F)cc2n1C(C)C
Basic Information
| ChEMBL ID | CHEMBL4214827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZJRRZQQOYYZCO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.25
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 CHEMBL3885554 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.0 | 6.0 | 1003.0 | 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 | = | 1.5 | nM | 8.82 | Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE as... | 29459274 |
| COLO 205 | IC50 | = | 96.0 | nM | 7.02 | Antiproliferative activity against human COLO205 cells after 96 hrs by CCK8 assa... | 29459274 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 1003.0 | nM | 6.0 | 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