Compound Detail
CHEMBL3972244
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N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)NC(CC(=O)O)c4ccccc4)ccc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3972244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTUCLQIWMTZBRU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
3.71
ALogP
6
HBA
5
HBD
167.5
PSA (Ų)
0.11
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | IC50 | = | 0.17 | nM | 9.77 | Inhibition Assay: The compound was dissolved in dimethyl sulfoxide (DMSO), and d... | - |
| Serine protease 1 | IC50 | = | 0.24 | nM | 9.62 | Inhibition Assay: The compound was dissolved in dimethyl sulfoxide (DMSO), and d... | - |
Data from ChEMBL 36 via Core Engine