Compound Detail
CHEMBL5206905
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CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5206905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTIVHEGAZSBQQQ-VQIMIIECSA-N |
6
Targets
6
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
471.0
MW (Da)
3.01
ALogP
6
HBA
2
HBD
90.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.6 | 4.6 | 25200.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.41 | 4.41 | 39200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 181.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 241.0 | ng.hr.mL-1 | Mus musculus |
| CL | 178.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 178.98 | nM | Mus musculus |
| F | 26.6 | % | Mus musculus |
| Fu | 0.513 | - | Homo sapiens |
| T1/2 | 1.56 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (... | 35679512 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 1.6 | nM | 8.8 | Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) cataly... | 35679512 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) cataly... | 35679512 |
| LNCaP | IC50 | = | 103.0 | nM | 6.99 | Antiproliferative activity against human LNcap assessed as reduction in cell via... | 35679512 |
| Cytochrome P450 1A2 | IC50 | = | 25200.0 | nM | 4.6 | Inhibition of CYP1A2 in human liver microsomes at 0.01 to 30 uM using phenacetin... | 35679512 |
| Cytochrome P450 3A4 | IC50 | = | 39200.0 | nM | 4.41 | 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 | ADMET | 11 |
| 35679512 | 10.1021/acs.jmedchem.2c00527 | LNCaP | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine