Compound Detail
CHEMBL5417105
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CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
Basic Information
| ChEMBL ID | CHEMBL5417105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITXQTOBRXFVFDQ-OKEDDIKYSA-N |
5
Targets
6
Activities
1
Assay Types
7
PK Parameters
15
Publications
0
Known Names
Molecular Properties
818.3
MW (Da)
1.51
ALogP
9
HBA
6
HBD
247.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrilysin CHEMBL4073 | IC50 | 8.55 | 8.55 | 2.8 | 2 |
| Matrilysin CHEMBL5465303 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.62 | mL.min-1.kg-1 | Homo sapiens |
| CL | 23.62 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.97 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 85.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 85.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 24.5 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 9.117 | mL.min-1.kg-1 | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrilysin | IC50 | = | 2.8 | nM | 8.55 | Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-... | 37861435 |
| Matrilysin | IC50 | = | 2.8 | nM | 8.55 | Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fl... | 38214909 |
| Matrilysin | IC50 | = | 49.0 | nM | 7.31 | Inhibition of mouse MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as s... | 37861435 |
| Matrix metalloproteinase-14 | IC50 | = | 850.0 | nM | 6.07 | Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-... | 37861435 |
| Macrophage metalloelastase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala... | 37861435 |
| 72 kDa type IV collagenase | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of recombinant human MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-... | 37861435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37861435 | 10.1021/acs.jmedchem.3c01166 | ADMET | 8 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | Unchecked | 8 |
| 38214909 | 10.1021/acs.jmedchem.3c01967 | ADMET | 8 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | Matrilysin | 2 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | Neutrophil collagenase | 1 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | Matrix metalloproteinase-14 | 1 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | Interstitial collagenase | 1 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | 72 kDa type IV collagenase | 1 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | Stromelysin-1 | 1 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | Matrix metalloproteinase-9 | 1 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | Macrophage metalloelastase | 1 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | Collagenase 3 | 1 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | No relevant target | 1 |
| 37861435 | 10.1021/acs.jmedchem.3c01166 | Mus musculus | 1 |
| 38214909 | 10.1021/acs.jmedchem.3c01967 | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine