Compound Detail
CHEMBL1801395
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O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(CCO)CC1
Basic Information
| ChEMBL ID | CHEMBL1801395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMFMQXSBXJDRCB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
2.48
ALogP
8
HBA
3
HBD
125.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 2735.49 | nM | Rattus norvegicus |
| F | 21.9 | % | Rattus norvegicus |
| T1/2 | 1.39 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage o... | 20726512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20726512 | 10.1021/jm100669j | Rattus norvegicus | 4 |
| 20726512 | 10.1021/jm100669j | Collagenase 3 | 1 |
| 20726512 | 10.1021/jm100669j | 72 kDa type IV collagenase | 1 |
| 20726512 | 10.1021/jm100669j | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine