Compound Detail
CHEMBL4280726
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Basic Information
| ChEMBL ID | CHEMBL4280726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGRBWYDVXWPPPT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
3.96
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.0
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 48.0 | hr | Homo sapiens |
| T1/2 | 7.5 | hr | Homo sapiens |
| T1/2 | 2.633 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H2122 | EC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against human NCI-H2122 cells incubated for 4 days | 29869888 |
| NCI-H1155 | EC50 | = | 34.0 | nM | 7.47 | Cytotoxicity against human NCI-H1155 cells expressing CYP4F11 incubated for 4 da... | 29869888 |
| NCI-H1155 | EC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human NCI-H1155 cells expressing CYP4F11 incubated for 4 da... | 29869888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29869888 | 10.1021/acs.jmedchem.8b00052 | NCI-H1155 | 5 |
| 29869888 | 10.1021/acs.jmedchem.8b00052 | ADMET | 3 |
| 29869888 | 10.1021/acs.jmedchem.8b00052 | Cytochrome P450 4F11 | 1 |
| 29869888 | 10.1021/acs.jmedchem.8b00052 | NCI-H2122 | 1 |
Data from ChEMBL 36 via Core Engine