Compound Detail
CHEMBL4849535
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C[C@H](C(=O)N[C@H](CO)c1cc(F)cc(OCCN(C)C)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4849535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAYUBBBDNAECIV-WHLCRQNOSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
641.1
MW (Da)
3.66
ALogP
9
HBA
3
HBD
129.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 0.1667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human A-375 cells assessed as reduction in ce... | 34387469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34387469 | 10.1021/acs.jmedchem.1c00905 | A-375 | 1 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | ADMET | 1 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | Cytochrome P450 3A4 | 1 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | Mitogen-activated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine