Compound Detail
CHEMBL4865318
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Cc1cccc([C@@H](CO)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL4865318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPVIEUMIHRMLDV-XMMPIXPASA-N |
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
536.0
MW (Da)
3.50
ALogP
7
HBA
3
HBD
116.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.72 | 8.72 | 1.9 | 2 |
| A-375 CHEMBL613859 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 11.0 | mL.min-1.kg-1 | Mus musculus |
| F | 41.0 | % | Mus musculus |
| T1/2 | 1.083 | hr | Mus musculus |
| T1/2 | 0.6667 | hr | Homo sapiens |
| T1/2 | 0.1667 | hr | Homo sapiens |
| T1/2 | 2.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 1.9 | nM | 8.72 | ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was ... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 1.9 | nM | 8.72 | ERK2 In vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was ... | - |
| A-375 | IC50 | = | 38.0 | nM | 7.42 | Antiproliferative activity against human A-375 cells assessed as reduction in ce... | 34387469 |
| COLO 205 | IC50 | = | 49.0 | nM | 7.31 | Antiproliferative activity against human COLO 205 cells assessed as reduction in... | 34387469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34387469 | 10.1021/acs.jmedchem.1c00905 | ADMET | 7 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | A-375 | 1 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | COLO 205 | 1 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | Cytochrome P450 3A4 | 1 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | No relevant target | 1 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | Mitogen-activated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine