Compound Detail
CHEMBL304243
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CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCCOCc2ccccc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL304243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIQJGNDHWOIZCK-ZNZIZOMTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
3.15
ALogP
6
HBA
4
HBD
126.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of fibroblast gelatinase A (MMP-2) | 9873491 |
| Stromelysin-1 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of fibroblast stromelysin (MMP-3) | 9873491 |
| Matrilysin | IC50 | = | 180.0 | nM | 6.75 | Inhibition of fibroblast matrilysin (MMP-7) | 9873491 |
| Interstitial collagenase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of fibroblast collagenase (MMP-1) | 9873491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873491 | 10.1016/s0960-894x(98)00396-5 | Interstitial collagenase | 1 |
| 9873491 | 10.1016/s0960-894x(98)00396-5 | 72 kDa type IV collagenase | 1 |
| 9873491 | 10.1016/s0960-894x(98)00396-5 | Matrilysin | 1 |
| 9873491 | 10.1016/s0960-894x(98)00396-5 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine