Compound Detail
CHEMBL1775075
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Basic Information
| ChEMBL ID | CHEMBL1775075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLIZDMWIBNVIPS-BUHFOSPRSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
281.3
MW (Da)
0.64
ALogP
7
HBA
4
HBD
165.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
IC50 2 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.0 | 8.0 | 10.1 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.42 | 7.42 | 38.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.57 | 6.57 | 270.6 | 1 |
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 4.38 | 4.38 | 41700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 10.1 | nM | 8.0 | Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... | 31972394 |
| Carbonic anhydrase 9 | Ki | = | 22.0 | nM | 7.66 | Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... | 31972394 |
| Carbonic anhydrase 2 | Ki | = | 38.1 | nM | 7.42 | Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... | 31972394 |
| Carbonic anhydrase 1 | Ki | = | 270.6 | nM | 6.57 | Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... | 31972394 |
| Ribosomal protein S6 kinase alpha-3 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of RSK2 after 60 mins | 21488662 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 41700.0 | nM | 4.38 | Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected S... | 31972394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21488662 | 10.1021/jm200139j | HCT-116 | 2 |
| 21488662 | 10.1021/jm200139j | MCF7 | 2 |
| 21488662 | 10.1021/jm200139j | MDA-MB-231 | 2 |
| 21488662 | 10.1021/jm200139j | Ribosomal protein S6 kinase alpha-3 | 1 |
| 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