Compound Detail
CHEMBL374829
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Basic Information
| ChEMBL ID | CHEMBL374829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMKNSMNMEAMKDN-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
705.6
MW (Da)
6.67
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.75
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 4.75 | 4.75 | 17830.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.67 | 4.67 | 21470.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 4.55 | 4.55 | 28040.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.45 | 4.45 | 35120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 680.0 | nM | 6.17 | Inhibition of GST-tagged human recombinant PTB1B using pNPP as substrate after 3... | 22444684 |
| No relevant target | IC50 | = | 8100.0 | nM | 5.09 | DPPH radical scavenging activity | 17602526 |
| Carbonic anhydrase 6 | Ki | = | 17830.0 | nM | 4.75 | Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 2 | Ki | = | 21470.0 | nM | 4.67 | Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 4 | Ki | = | 28040.0 | nM | 4.55 | Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 1 | Ki | = | 35120.0 | nM | 4.45 | Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylac... | 22230050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22444684 | 10.1016/j.bmcl.2012.02.074 | Mus musculus | 13 |
| 22444684 | 10.1016/j.bmcl.2012.02.074 | Unchecked | 4 |
| 22444684 | 10.1016/j.bmcl.2012.02.074 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 17602526 | 10.1021/np070061b | No relevant target | 1 |
| 15844965 | 10.1021/np040199j | Aldo-keto reductase family 1 member B1 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 1 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 2 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 4 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 6 | 1 |
| 22444684 | 10.1016/j.bmcl.2012.02.074 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 22444684 | 10.1016/j.bmcl.2012.02.074 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 22444684 | 10.1016/j.bmcl.2012.02.074 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 22444684 | 10.1016/j.bmcl.2012.02.074 | Receptor-type tyrosine-protein phosphatase F | 1 |
Data from ChEMBL 36 via Core Engine