Compound Detail
CHEMBL4210711
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COc1ccccc1-c1ccc([C@H](C)Nc2cncc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4210711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORFUGZARPBMXMB-LAUBAEHRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
5.31
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-6 CHEMBL4448 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-6 | IC50 | = | 2.512 | nM | 8.6 | Inhibition of KLK6 (unknown origin) | 37252095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29089260 | 10.1016/j.bmc.2017.10.009 | Isocitrate dehydrogenase [NADP] cytoplasmic | 4 |
| 29089260 | 10.1016/j.bmc.2017.10.009 | HEK-293T | 3 |
| 29089260 | 10.1016/j.bmc.2017.10.009 | No relevant target | 1 |
| 37252095 | 10.1039/d2md00415a | Kallikrein-6 | 1 |
Data from ChEMBL 36 via Core Engine