Compound Detail
CHEMBL3912556
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COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4C[C@@H](C)O[C@@H](C)C4)ncn3)c2c1
Basic Information
| ChEMBL ID | CHEMBL3912556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEERBLYMTRWJSD-ZNMIVQPWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
3.05
ALogP
7
HBA
1
HBD
85.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 1.7 | nM | 8.77 | LanthaScreen™ Assay (5 mM ATP): a) 400 nl of a 1:2.15 serial dilution of test co... | - |
| Unchecked | IC50 | = | 1.7 | nM | 8.77 | LanthaScreen™ Assay (5 mM ATP): a) 400 nl of a 1:2.15 serial dilution of test co... | - |
Data from ChEMBL 36 via Core Engine