Compound Detail
CHEMBL3359658
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CC(C)N(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCNCC4)cc3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL3359658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKWAAHKOPIVFIC-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
2.18
ALogP
9
HBA
3
HBD
129.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.46 | 6.46 | 346.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of MMP2 (unknown origin) | 25265401 |
| 72 kDa type IV collagenase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of MMP-2 (unknown origin) catalytic activity using Ac-PLG-[2-mercapto... | 35969157 |
| Matrix metalloproteinase-9 | IC50 | = | 346.4 | nM | 6.46 | Inhibition of MMP9 (unknown origin) | 25265401 |
| Matrix metalloproteinase-9 | IC50 | = | 346.4 | nM | 6.46 | Inhibition of MMP-9 (unknown origin) catalytic activity using Ac-PLG-[2-mercapto... | 35969157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25265401 | 10.1021/jm500505f | 72 kDa type IV collagenase | 1 |
| 25265401 | 10.1021/jm500505f | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | 72 kDa type IV collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine