Compound Detail
CHEMBL1172417
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Basic Information
| ChEMBL ID | CHEMBL1172417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJNBOILPWXEYGR-GDNBJRDFSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
3.76
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.06 | 4.06 | 86800.0 | 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 | = | 25.0 | nM | 7.6 | Inhibition of human recombinant aldose reductase expressed in Escherichia coli B... | 30342956 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxida... | 21129963 |
| Collagenase 3 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of MMP13 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as su... | - |
| Unchecked | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of His-tagged recombinant NS5B Cdelta 21 polymerase expressed in Esch... | 20627595 |
| Stromelysin-1 | IC50 | = | 14200.0 | nM | 4.85 | Inhibition of MMP3 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as sub... | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 86800.0 | nM | 4.06 | Inhibition of human full-length GST-fused PTP1B expressed in bacterial expressio... | 30342956 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20947220 | 10.1016/j.ejmech.2010.09.045 | Staphylococcus aureus | 5 |
| - | 10.1039/C4MD00556B | Unchecked | 4 |
| 20627595 | 10.1016/j.bmc.2010.05.030 | Unchecked | 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 |
| 30342956 | 10.1016/j.bmcl.2018.10.024 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 30342956 | 10.1016/j.bmcl.2018.10.024 | Aldo-keto reductase family 1 member B1 | 1 |
| 28987611 | 10.1016/j.ejmech.2017.09.031 | RNA-directed RNA polymerase | 1 |
Data from ChEMBL 36 via Core Engine