Compound Detail
CHEMBL3981380
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COC1(C)CCN(c2cnc(C(=O)Nc3csc(-c4nncn4C4CC4)n3)cc2-n2cnc(C3CC3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3981380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTMDADVBDVQONE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
4.45
ALogP
11
HBA
1
HBD
115.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.85 | 7.85 | 14.2 | 2 |
| Mitogen-activated protein kinase kinase kinase 5 CHEMBL5285 | IC50 | 7.85 | 7.85 | 14.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 14.2 | nM | 7.85 | Time-Resolved Fluorescence Resonance energy transfer (TR-FRET) Immunoassay: The ... | - |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 14.2 | nM | 7.85 | Time-Resolved Fluorescence Resonance energy transfer (TR-FRET) Immunoassay: The ... | - |
| Mitogen-activated protein kinase kinase kinase 5 | IC50 | = | 14.2 | nM | 7.85 | Apoptosis Signal-Regulating Kinase Assay: The assay measures the phosphorylation... | - |
Data from ChEMBL 36 via Core Engine