Compound Detail
CHEMBL5221128
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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5221128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYGBNRINQSQNJG-IQDHSYJRSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1114.5
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
EC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 6.26 | 6.26 | 544.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 6.1 | 6.1 | 798.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1000.0 | nM | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | EC50 | = | 23.0 | nM | 7.64 | Induction of AKT degradation in MS21-resistant human SW620 cells harboring KRAS/... | 36197750 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 90.0 | nM | 7.05 | Inhibition of AKT2 (unknown origin) preincubated for 20 mins followed by [33P]-A... | 36197750 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 544.0 | nM | 6.26 | Inhibition of AKT3 (unknown origin) preincubated for 20 mins followed by [33P]-A... | 36197750 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 798.0 | nM | 6.1 | Inhibition of AKT1 (unknown origin) preincubated for 20 mins followed by [33P]-A... | 36197750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36197750 | 10.1021/acs.jmedchem.2c01454 | RAC-alpha serine/threonine-protein kinase | 19 |
| 36197750 | 10.1021/acs.jmedchem.2c01454 | ADMET | 4 |
| 36197750 | 10.1021/acs.jmedchem.2c01454 | Proline-rich AKT1 substrate 1 | 4 |
| 36197750 | 10.1021/acs.jmedchem.2c01454 | SW-620 | 3 |
| 36197750 | 10.1021/acs.jmedchem.2c01454 | RAC-beta serine/threonine-protein kinase | 3 |
| 36197750 | 10.1021/acs.jmedchem.2c01454 | RAC-gamma serine/threonine-protein kinase | 2 |
| 37403870 | 10.1021/acs.jmedchem.3c00550 | Protein cereblon/AKT1 | 2 |
| 36197750 | 10.1021/acs.jmedchem.2c01454 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine