Compound Detail
CHEMBL433262
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Basic Information
| ChEMBL ID | CHEMBL433262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHCRBJFCQRNNFG-MRXNPFEDSA-N |
6
Targets
8
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
427.3
MW (Da)
2.92
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.0 | 8.76 | 1.0 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.3 | 8.2 | 5.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5730.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5860.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 90.0 | - | Rattus norvegicus |
| Cmax | 13877.19 | nM | - |
| T1/2 | 6.78 | hr | Rattus norvegicus |
| Tmax | 0.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.0 | nM | 9.0 | In vitro inhibition of matrix metalloprotease-2 (MMP-2) | 10649971 |
| Collagenase 3 | IC50 | = | 2.0 | nM | 8.7 | In vitro inhibition of human recombinant matrix metalloprotease-13 (MMP-13) | 10649971 |
| 72 kDa type IV collagenase | IC50 | = | 3.0 | nM | 8.52 | Inhibitory activity against MMP2 | 16451058 |
| Stromelysin-1 | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3) | 10649971 |
| Stromelysin-1 | IC50 | = | 8.0 | nM | 8.1 | Inhibitory activity against MMP3 | 16451058 |
| Matrix metalloproteinase-9 | IC50 | = | 18.0 | nM | 7.75 | In vitro inhibition of matrix metalloprotease-9 (MMP-9) | 10649971 |
| Interstitial collagenase | IC50 | = | 110.0 | nM | 6.96 | In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1) | 10649971 |
| Matrilysin | IC50 | = | 140.0 | nM | 6.85 | In vitro inhibition of matrix metalloprotease-7 (MMP-7) | 10649971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649971 | 10.1021/jm9903141 | Rattus norvegicus | 4 |
| 10649971 | 10.1021/jm9903141 | ADMET | 2 |
| 18251495 | 10.1021/jm701274v | Rattus norvegicus | 2 |
| 17623656 | 10.1074/jbc.m703286200 | Rattus norvegicus | 2 |
| 10649971 | 10.1021/jm9903141 | Interstitial collagenase | 1 |
| 10649971 | 10.1021/jm9903141 | 72 kDa type IV collagenase | 1 |
| 10649971 | 10.1021/jm9903141 | Stromelysin-1 | 1 |
| 10649971 | 10.1021/jm9903141 | Matrilysin | 1 |
| 10649971 | 10.1021/jm9903141 | Matrix metalloproteinase-9 | 1 |
| 10649971 | 10.1021/jm9903141 | Collagenase 3 | 1 |
| 16451058 | 10.1021/jm050787+ | 72 kDa type IV collagenase | 1 |
| 16451058 | 10.1021/jm050787+ | Neutrophil collagenase | 1 |
| 16451058 | 10.1021/jm050787+ | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine