Compound Detail
CHEMBL5190230
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CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1N(C)CC(=O)N3)C2)c1ccc(Cl)cc1.O=CO
Basic Information
| ChEMBL ID | CHEMBL5190230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIYIKCAIXOKGTA-VJJOGWKDSA-N |
| Parent Compound | CHEMBL5222106 |
| Active Moiety | CHEMBL5222106 |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.0
MW (Da)
2.48
ALogP
7
HBA
2
HBD
93.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.55 | 6.55 | 279.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2290.0 | ng.hr.mL-1 | 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 | = | 0.2 | nM | 9.7 | Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (... | 35679512 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 1.9 | nM | 8.72 | Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) cataly... | 35679512 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 46.0 | nM | 7.34 | Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) cataly... | 35679512 |
| LNCaP | IC50 | = | 279.0 | nM | 6.55 | Antiproliferative activity against human LNcap assessed as reduction in cell via... | 35679512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35679512 | 10.1021/acs.jmedchem.2c00527 | LNCaP | 2 |
| 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine