Compound Detail
CHEMBL589993
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Basic Information
| ChEMBL ID | CHEMBL589993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHQYAKZDBZTTSS-RUDMXATFSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
377.2
MW (Da)
4.37
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.29
IC50 1 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.29 | 8.29 | 5.1 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.93 | 7.93 | 11.8 | 2 |
| GTPase KRas CHEMBL2189121 | IC50 | 4.61 | 4.61 | 24640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 5.13 | nM | 8.29 | Binding affinity to human CA1 assessed as inhibition constant using 4-nitropheny... | 33121862 |
| Carbonic anhydrase 1 | Ki | = | 5.13 | nM | 8.29 | Inhibition of human CA1 | 32795767 |
| Carbonic anhydrase 2 | Ki | = | 11.77 | nM | 7.93 | Binding affinity to human CA2 assessed as inhibition constant using 4-nitropheny... | 33121862 |
| Carbonic anhydrase 2 | Ki | = | 11.77 | nM | 7.93 | Inhibition of human CA2 | 32795767 |
| GTPase KRas | IC50 | = | 24640.0 | nM | 4.61 | Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cel... | 32276831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-9969-1 | Mus musculus | 6 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | THP-1 | 2 |
| 32276831 | 10.1016/j.bmcl.2020.127144 | GTPase KRas | 2 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | ACHN | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | PANC-1 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | Calu-1 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | NCI-H460 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | HCT-116 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | Radical scavenging activity | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | ADMET | 1 |
| - | 10.1007/s00044-012-9969-1 | Rattus norvegicus | 1 |
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 1 | 1 |
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 2 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 1 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine