Compound Detail
CHEMBL4062836
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CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4062836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPMDDUDPGNYEJM-QFIPXVFZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.61
ALogP
6
HBA
3
HBD
129.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.66
Ki 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells u... | 28653849 |
| Collagenase 3 | Ki | = | 2.3 | nM | 8.64 | Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells u... | 28653849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28653849 | 10.1021/acs.jmedchem.7b00514 | Collagenase 3 | 2 |
Data from ChEMBL 36 via Core Engine