Compound Detail
CHEMBL4466038
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O=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL4466038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWOFJPISTOGMII-NCRNUEESSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
999.1
MW (Da)
2.76
ALogP
12
HBA
10
HBD
307.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.81 | 6.81 | 155.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.6 | nM | 8.8 | Inhibition of recombinant human proMMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... | 30522899 |
| Matrix metalloproteinase-9 | IC50 | = | 8.7 | nM | 8.06 | Inhibition of recombinant human proMMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... | 30522899 |
| Matrix metalloproteinase-14 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of recombinant human MT1-MMP catalytic domain using Mca-Lys-Pro-Leu-G... | 30522899 |
| Interstitial collagenase | IC50 | = | 155.0 | nM | 6.81 | Inhibition of recombinant human pro-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-... | 30522899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30522899 | 10.1016/j.bmc.2018.11.041 | Matrix metalloproteinase-14 | 1 |
| 30522899 | 10.1016/j.bmc.2018.11.041 | Matrix metalloproteinase-9 | 1 |
| 30522899 | 10.1016/j.bmc.2018.11.041 | 72 kDa type IV collagenase | 1 |
| 30522899 | 10.1016/j.bmc.2018.11.041 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine