Compound Detail
CHEMBL309067
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COc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL309067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWBVNSRNJDQUGY-NAKRPHOHSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
601.8
MW (Da)
3.57
ALogP
6
HBA
4
HBD
164.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.74 | 8.74 | 1.8 | 2 |
| Stromelysin-1 CHEMBL283 | Ki | 5.96 | 5.96 | 1110.0 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 5.0 | 4.3333 | 10000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 1.83 | nM | 8.74 | Inhibitory constant against matrix metalloprotease-2 | 11428927 |
| 72 kDa type IV collagenase | Ki | = | 1.83 | nM | 8.74 | Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells. | - |
| Stromelysin-1 | Ki | = | 1110.0 | nM | 5.96 | Inhibitory constant against matrix metalloprotease-3 | 11428927 |
| Stromelysin-1 | Ki | = | 1110.0 | nM | 5.96 | Inhibition of the Stromelysin enzyme was determined from purified NSO cells. | - |
| Interstitial collagenase | Ki | = | 10000.0 | nM | 5.0 | Inhibition of the Collagenase 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 MMP1 | 17275314 |
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 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine