Compound Detail
CHEMBL4868266
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Cl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4868266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUESNOYBNRCUNO-OWRLQCHVSA-N |
| Parent Compound | CHEMBL5028524 |
| Active Moiety | CHEMBL5028524 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.9
MW (Da)
4.03
ALogP
4
HBA
2
HBD
59.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| HGC-27 CHEMBL1075463 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| KHOS/NP CHEMBL612598 | IC50 | 5.41 | 5.41 | 3890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 47.0 | nM | 7.33 | Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed i... | 34375113 |
| HGC-27 | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... | 34375113 |
| 786-0 | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human 786-0 cells assessed as inhibition of c... | 34375113 |
| KHOS/NP | IC50 | = | 3890.0 | nM | 5.41 | Antiproliferative activity against human KHOS cells assessed as inhibition of ce... | 34375113 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34375113 | 10.1021/acs.jmedchem.1c00815 | RAC-alpha serine/threonine-protein kinase | 1 |
| 34375113 | 10.1021/acs.jmedchem.1c00815 | HGC-27 | 1 |
| 34375113 | 10.1021/acs.jmedchem.1c00815 | 786-0 | 1 |
| 34375113 | 10.1021/acs.jmedchem.1c00815 | KHOS/NP | 1 |
Data from ChEMBL 36 via Core Engine