Compound Detail
CHEMBL4798487
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Basic Information
| ChEMBL ID | CHEMBL4798487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANPPRZRKIIVFGL-WCWDXBQESA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
427.9
MW (Da)
3.69
ALogP
8
HBA
2
HBD
141.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.63
IC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.63 | 7.63 | 23.4 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.35 | 7.35 | 44.3 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.25 | 7.25 | 56.3 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.26 | 6.26 | 543.7 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 23.4 | nM | 7.63 | Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... | 31972394 |
| Carbonic anhydrase 12 | Ki | = | 44.3 | nM | 7.35 | Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... | 31972394 |
| Carbonic anhydrase 9 | Ki | = | 56.3 | nM | 7.25 | Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... | 31972394 |
| Carbonic anhydrase 1 | Ki | = | 543.7 | nM | 6.26 | Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... | 31972394 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected S... | 31972394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31972394 | 10.1016/j.ejmech.2019.112019 | Unchecked | 4 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | Carbonic anhydrase 1 | 1 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | Carbonic anhydrase 2 | 1 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | Carbonic anhydrase 9 | 1 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | Carbonic anhydrase 12 | 1 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 31972394 | 10.1016/j.ejmech.2019.112019 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine