Compound Detail
CHEMBL5978103
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COC[C@@H](N)c1nc(C2(C)CC2)cc2c1CN(c1cccc(-c3nnc4n3[C@@H](C)CC4)n1)C2=O
Basic Information
| ChEMBL ID | CHEMBL5978103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFTWWDARPWZARK-WMLDXEAASA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
3.10
ALogP
8
HBA
1
HBD
112.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Ki 2 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | Ki | 9.72 | 8.965 | 0.2 | 2 |
| Ribosomal protein S6 kinase alpha-2 CHEMBL3906 | IC50 | 7.31 | 7.31 | 48.6 | 1 |
| Serine/threonine-protein kinase D2 CHEMBL4900 | IC50 | 6.03 | 6.03 | 942.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 | Ki | = | 0.19 | nM | 9.72 | Biochemical Selectivity Kinase Assay: PRKD2 (PKD2) and RPS6KA2 (RSK3) kinase ass... | - |
| Mitogen-activated protein kinase kinase kinase kinase 1 | Ki | = | 6.1 | nM | 8.21 | Biochemical Selectivity Kinase Assay: PRKD2 (PKD2) and RPS6KA2 (RSK3) kinase ass... | - |
| Ribosomal protein S6 kinase alpha-2 | IC50 | = | 48.6 | nM | 7.31 | Biochemical Selectivity Kinase Assay: PRKD2 (PKD2) and RPS6KA2 (RSK3) kinase ass... | - |
| Serine/threonine-protein kinase D2 | IC50 | = | 942.0 | nM | 6.03 | Biochemical Selectivity Kinase Assay: PRKD2 (PKD2) and RPS6KA2 (RSK3) kinase ass... | - |
Data from ChEMBL 36 via Core Engine