Compound Detail
CHEMBL306779
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O=C(N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1)[C@H](CCCc1ccccc1)CP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL306779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PENUYKDCGZXPRG-RPBOFIJWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
2.71
ALogP
5
HBA
4
HBD
128.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.09 | 6.09 | 812.0 | 2 |
| Stromelysin-1 CHEMBL283 | Ki | 5.08 | 5.08 | 8400.0 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 4.0 | 4.0 | 100000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 812.0 | nM | 6.09 | Inhibitory constant against matrix metalloprotease-2 | 11428927 |
| 72 kDa type IV collagenase | Ki | = | 812.0 | nM | 6.09 | Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells. | - |
| Stromelysin-1 | Ki | = | 8400.0 | nM | 5.08 | Inhibitory constant against matrix metalloprotease-3 | 11428927 |
| Stromelysin-1 | Ki | = | 8400.0 | nM | 5.08 | Inhibition of the Stromelysin enzyme was determined from purified NSO cells. | - |
| Interstitial collagenase | Ki | = | 100000.0 | nM | 4.0 | Inhibitory constant against matrix metalloprotease-1 | 11428927 |
| Interstitial collagenase | Ki | = | 100000.0 | nM | 4.0 | Inhibition of the Collagenase enzyme was determined from purified NSO cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11428927 | 10.1021/jm001090l | Interstitial collagenase | 1 |
| 11428927 | 10.1021/jm001090l | 72 kDa type IV collagenase | 1 |
| 11428927 | 10.1021/jm001090l | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(01)80588-6 | 72 kDa type IV collagenase | 1 |
| - | 10.1016/S0960-894X(01)80588-6 | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(01)80588-6 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine