Compound Detail
CHEMBL5182446
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C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CNC4CC4)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
Basic Information
| ChEMBL ID | CHEMBL5182446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOJSODPNZWPNBR-PPRPKMEESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
481.0
MW (Da)
2.90
ALogP
6
HBA
2
HBD
90.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 0.1 | nM | 10.0 | Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (... | 35679512 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 0.7 | nM | 9.15 | Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) cataly... | 35679512 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 5.7 | nM | 8.24 | Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) cataly... | 35679512 |
| Cytochrome P450 3A4 | IC50 | = | 1090.0 | nM | 5.96 | Inhibition of CYP3A4 in human liver microsomes at 0.01 to 30 uM using phenacetin... | 35679512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35679512 | 10.1021/acs.jmedchem.2c00527 | Cytochrome P450 2D6 | 1 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | Cytochrome P450 2C19 | 1 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | RAC-alpha serine/threonine-protein kinase | 1 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | RAC-beta serine/threonine-protein kinase | 1 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | RAC-gamma serine/threonine-protein kinase | 1 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | Cytochrome P450 1A2 | 1 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | Cytochrome P450 2C9 | 1 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | Cytochrome P450 3A4 | 1 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine