Compound Detail
CHEMBL4169495
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CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4169495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVKJHTQSZHYYSV-OAQYLSRUSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.84
ALogP
6
HBA
3
HBD
117.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.25 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 59400.0 | nM | Rattus norvegicus |
| T1/2 | 0.1333 | hr | Homo sapiens |
| t1/2 | - | - | Rattus norvegicus |
| t1/2 | - | - | Mus musculus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells u... | 30249495 |
| Neutrophil collagenase | IC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight s... | 30249495 |
| 72 kDa type IV collagenase | IC50 | = | 128.0 | nM | 6.89 | Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for... | 30249495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30249495 | 10.1016/j.bmc.2018.08.020 | ADMET | 3 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | No relevant target | 3 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | Rattus norvegicus | 3 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | Collagenase 3 | 2 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | Interstitial collagenase | 1 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | 72 kDa type IV collagenase | 1 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | Neutrophil collagenase | 1 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | Matrix metalloproteinase-9 | 1 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | Matrix metalloproteinase-14 | 1 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | Cytochrome P450 1A2 | 1 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | Cytochrome P450 2C9 | 1 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | Cytochrome P450 2D6 | 1 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine