Compound Detail
CHEMBL5073195
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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCNC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5073195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUWWUNJGSUEYJK-VYTHLTJUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1097.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | Kd | 8.72 | 8.72 | 1.9 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | Kd | 8.38 | 8.38 | 4.2 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | Kd | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | Kd | = | 1.9 | nM | 8.72 | Binding affinity to wild-type human partial length AKT1 expressed in bacterial e... | 34855399 |
| RAC-gamma serine/threonine-protein kinase | Kd | = | 4.2 | nM | 8.38 | Binding affinity to wild-type human partial length AKT3 expressed in bacterial e... | 34855399 |
| RAC-beta serine/threonine-protein kinase | Kd | = | 84.0 | nM | 7.08 | Binding affinity to wild-type human partial length AKT2 expressed in bacterial e... | 34855399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34855399 | 10.1021/acs.jmedchem.1c01476 | Unchecked | 2 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | RAC-alpha serine/threonine-protein kinase | 1 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | RAC-beta serine/threonine-protein kinase | 1 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | RAC-gamma serine/threonine-protein kinase | 1 |
| 34855399 | 10.1021/acs.jmedchem.1c01476 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine