Compound Detail
CHEMBL114272
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Basic Information
| ChEMBL ID | CHEMBL114272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUEBJDNLBVTIQP-LLVKDONJSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
0.50
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.77
Kd 2 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Stromelysin-1 CHEMBL283 | Kd | 7.37 | 7.16 | 43.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Lethal factor CHEMBL4372 | IC50 | 6.05 | 5.595 | 900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.7 | nM | 8.77 | Inhibitory activity against matrix metalloprotease-13 (MMP-13) | 15177439 |
| Stromelysin-1 | Kd | = | 43.0 | nM | 7.37 | Binding affinity to stromelysin-1 catalytic domain expressed in Escherichia coli... | 19942433 |
| Stromelysin-1 | Kd | = | 113.0 | nM | 6.95 | Binding affinity to stromelysin-1 catalytic domain | 19942433 |
| Interstitial collagenase | IC50 | = | 170.0 | nM | 6.77 | Inhibitory activity against human matrix metalloprotease-1 (MMP-1) | 15177439 |
| Lethal factor | IC50 | = | 900.0 | nM | 6.05 | Inhibition of LF by FRET assay | 16338135 |
| Lethal factor | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of LF by MACK assay | 16338135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16338135 | 10.1016/j.bmcl.2005.10.088 | Lethal factor | 2 |
| 19942433 | 10.1016/j.bmcl.2009.10.114 | Stromelysin-1 | 2 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Collagenase 3 | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Interstitial collagenase | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Matrix metalloproteinase (1 and 13) | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine