Compound Detail
CHEMBL4106421
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CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)OC(=O)CCCCCCCCCCC
Basic Information
| ChEMBL ID | CHEMBL4106421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFFGHPOFYMBXJP-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
921.1
MW (Da)
7.94
ALogP
15
HBA
4
HBD
245.5
PSA (Ų)
0.02
QED
3
Ro5 Violations
37
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2E1 CHEMBL5281 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| Cytochrome P450 3A5 CHEMBL3019 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.48 | 4.48 | 33400.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.17 | 4.17 | 67000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2E1 | IC50 | = | 9200.0 | nM | 5.04 | Fluorescent High Throughput P450 Assays: The interaction of SC12 with cytochrome... | - |
| Cytochrome P450 3A5 | IC50 | = | 10500.0 | nM | 4.98 | Fluorescent High Throughput P450 Assays: The interaction of SC12 with cytochrome... | - |
| Cytochrome P450 3A4 | IC50 | = | 13600.0 | nM | 4.87 | Fluorescent High Throughput P450 Assays: The interaction of SC12 with cytochrome... | - |
| Cytochrome P450 2C9 | IC50 | = | 33400.0 | nM | 4.48 | Fluorescent High Throughput P450 Assays: The interaction of SC12 with cytochrome... | - |
| Cytochrome P450 2D6 | IC50 | = | 67000.0 | nM | 4.17 | Fluorescent High Throughput P450 Assays: The interaction of SC12 with cytochrome... | - |
| Cytochrome P450 2D6 | IC50 | = | 67000.0 | nM | 4.17 | Fluorescent High Throughput P450 Assays: The interaction of SC12 with cytochrome... | - |
Data from ChEMBL 36 via Core Engine