Compound Detail
CHEMBL4164242
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CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4164242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QADIHDGYZDXXBY-PLXFJCCSSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
3.99
ALogP
7
HBA
4
HBD
137.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2333 | hr | Homo sapiens |
| T1/2 | 0.5667 | hr | Rattus norvegicus |
| T1/2 | 0.4333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells u... | 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 | Unchecked | 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 | Matrix metalloproteinase (1 and 13) | 1 |
| 30249495 | 10.1016/j.bmc.2018.08.020 | MMP-2/MMP-13 | 1 |
Data from ChEMBL 36 via Core Engine