Compound Detail
CHEMBL5822890
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CC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nnc(C(F)F)o5)ccc4NCCN4CCCC4)CC3)c21
Basic Information
| ChEMBL ID | CHEMBL5822890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJROUFPGIGKBGZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
3.98
ALogP
10
HBA
2
HBD
125.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 7.84 | 7.84 | 14.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 0.5 | nM | 9.3 | QSS Assist FP assay: S6K1: Inhibitory activity of the compound according to the ... | - |
| Unchecked | IC50 | = | 1.7 | nM | 8.77 | QSS Assist FP assay: Rsk1: Inhibitory activity of the compound according to the ... | - |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 14.5 | nM | 7.84 | Kinase Activity Assay: Akt1 was prepared and assays of inhibitory activity of th... | - |
Data from ChEMBL 36 via Core Engine