Compound Detail
CHEMBL1221925
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Basic Information
| ChEMBL ID | CHEMBL1221925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEMOMIGRRWSMCU-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
178.1
MW (Da)
-0.25
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.13
IC50 2 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.62 | 5.62 | 2370.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.27 | 5.27 | 5380.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.64 | 4.64 | 22700.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 3.11 | 3.11 | 776000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 74.0 | nM | 7.13 | Inhibition of recombinant human carbonic anhydrase 7 preincubated with enzyme fo... | 33059188 |
| Carbonic anhydrase 9 | Ki | = | 2370.0 | nM | 5.62 | Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... | 33059188 |
| Carbonic anhydrase 1 | Ki | = | 5380.0 | nM | 5.27 | Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... | 33059188 |
| Carbonic anhydrase 2 | Ki | = | 22700.0 | nM | 4.64 | Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... | 33059188 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of wild type recombinant human histone lysine methyltransferase G9a (... | 29519735 |
| Beta-secretase 1 | IC50 | = | 776000.0 | nM | 3.11 | Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay | 20656487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29519735 | 10.1016/j.bmcl.2018.02.043 | Histone-lysine N-methyltransferase EHMT1 | 4 |
| 29519735 | 10.1016/j.bmcl.2018.02.043 | Histone-lysine N-methyltransferase EHMT2 | 3 |
| 20656487 | 10.1016/j.bmcl.2010.06.089 | Beta-secretase 1 | 2 |
| 24262887 | 10.1016/j.bmc.2013.10.037 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 33059188 | 10.1016/j.ejmech.2020.112875 | Carbonic anhydrase 1 | 1 |
| 33059188 | 10.1016/j.ejmech.2020.112875 | Carbonic anhydrase 2 | 1 |
| 33059188 | 10.1016/j.ejmech.2020.112875 | Carbonic anhydrase 4 | 1 |
| 33059188 | 10.1016/j.ejmech.2020.112875 | Carbonic anhydrase 7 | 1 |
| 33059188 | 10.1016/j.ejmech.2020.112875 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine