Compound Detail
CHEMBL161669
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Basic Information
| ChEMBL ID | CHEMBL161669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKRSSNZOVQMETG-UVTDQMKNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
3.97
ALogP
4
HBA
1
HBD
38.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 5.53 | 5.53 | 2940.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.76 | 4.76 | 17500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 4.26 | 4.26 | 55270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 2940.0 | nM | 5.53 | Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxida... | 21129963 |
| Stromelysin-1 | IC50 | = | 17500.0 | nM | 4.76 | Inhibition of MMP3 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as sub... | - |
| Unchecked | IC50 | = | 22000.0 | nM | 4.66 | Inhibitory concentration against recombinant UDP-N-Acetylmuramate/L-Alanine Liga... | 11844704 |
| Collagenase 3 | IC50 | = | 55270.0 | nM | 4.26 | Inhibition of MMP13 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as su... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00556B | Unchecked | 4 |
| 11844704 | 10.1016/s0960-894x(01)00832-0 | Unchecked | 1 |
| 11844704 | 10.1016/s0960-894x(01)00832-0 | Staphylococcus aureus | 1 |
| 11844704 | 10.1016/s0960-894x(01)00832-0 | Escherichia coli | 1 |
| 11844704 | 10.1016/s0960-894x(01)00832-0 | CHO | 1 |
| 21129963 | 10.1016/j.bmcl.2010.11.041 | Aldo-keto reductase family 1 member B1 | 1 |
| - | 10.1039/C4MD00556B | ADMET | 1 |
| - | 10.1039/C4MD00556B | No relevant target | 1 |
| - | 10.1039/C4MD00556B | Stromelysin-1 | 1 |
| - | 10.1039/C4MD00556B | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine