Compound Detail
CHEMBL5169427
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CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5169427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXNPEQZHMGFNAY-GEALJGNFSA-N |
14
Targets
14
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
483.0
MW (Da)
3.15
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 14 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 | 9.4 | 9.4 | 0.4 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| T47D CHEMBL614361 | IC50 | 6.68 | 6.68 | 209.4 | 1 |
| RL95-2 CHEMBL2366168 | IC50 | 6.63 | 6.63 | 236.5 | 1 |
| CAL-51 CHEMBL1075411 | IC50 | 6.61 | 6.61 | 243.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.59 | 6.59 | 258.1 | 1 |
| C-33-A CHEMBL2366313 | IC50 | 6.52 | 6.52 | 299.9 | 1 |
| TOV21G CHEMBL4630716 | IC50 | 6.19 | 6.19 | 646.2 | 1 |
| ZR-75-1 CHEMBL614393 | IC50 | 5.89 | 5.89 | 1284.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.63 | 5.63 | 2346.7 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.69 | 4.69 | 20600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2170.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1761.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3877.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1801.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3891.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1783.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1484.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1885.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1682.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 7028.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 13531.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 22029.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.00358 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.0127 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.00606 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.0122 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.021 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.0169 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.049 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 0.0252 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 0.0152 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.00896 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 3500.89 | nM | Rattus norvegicus |
| Cmax | 1459.57 | nM | Rattus norvegicus |
| Cmax | 1453.36 | nM | Macaca fascicularis |
| Cmax | 490.66 | nM | Macaca fascicularis |
| Cmax | 1993.71 | nM | Mus musculus |
| Cmax | 4093.0 | nM | Mus musculus |
| Cmax | 6308.23 | nM | Mus musculus |
| F | 29.7 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine