Compound Detail
CHEMBL4448936
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NS(=O)(=O)Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4448936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMQDIKYBKCWPCB-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
494.4
MW (Da)
2.36
ALogP
5
HBA
5
HBD
150.6
PSA (Ų)
0.19
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Ki 1 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL1907 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 17.0 | hr | Homo sapiens |
| T1/2 | 17.0 | hr | Mus musculus |
| T1/2 | 4.167 | hr | Homo sapiens |
| T1/2 | 4.167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | Ki | = | 8.2 | nM | 8.09 | Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) ce... | 31251594 |
| 72 kDa type IV collagenase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of MMP2 (unknown origin) using QF-24 as substrate preincubated for 1 ... | 31251594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31251594 | 10.1021/acs.jmedchem.9b00757 | ADMET | 6 |
| 31251594 | 10.1021/acs.jmedchem.9b00757 | No relevant target | 3 |
| 31251594 | 10.1021/acs.jmedchem.9b00757 | AD293 | 1 |
| 31251594 | 10.1021/acs.jmedchem.9b00757 | Matrilysin | 1 |
| 31251594 | 10.1021/acs.jmedchem.9b00757 | Collagenase 3 | 1 |
| 31251594 | 10.1021/acs.jmedchem.9b00757 | Neutrophil collagenase | 1 |
| 31251594 | 10.1021/acs.jmedchem.9b00757 | Matrix metalloproteinase-9 | 1 |
| 31251594 | 10.1021/acs.jmedchem.9b00757 | 72 kDa type IV collagenase | 1 |
| 31251594 | 10.1021/acs.jmedchem.9b00757 | Aminopeptidase N | 1 |
Data from ChEMBL 36 via Core Engine