Compound Detail
CHEMBL3961404
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C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC4(CC3)COC4)cn2)cs1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3961404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUOHJWLXQDDAQX-INIZCTEOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
599.6
MW (Da)
4.85
ALogP
11
HBA
1
HBD
115.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.68 | 8.68 | 2.1 | 2 |
| Mitogen-activated protein kinase kinase kinase 5 CHEMBL5285 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 2.1 | nM | 8.68 | Time-Resolved Fluorescence Resonance energy transfer (TR-FRET) Immunoassay: The ... | - |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 2.1 | nM | 8.68 | Time-Resolved Fluorescence Resonance energy transfer (TR-FRET) Immunoassay: The ... | - |
| Mitogen-activated protein kinase kinase kinase 5 | IC50 | = | 2.1 | nM | 8.68 | Apoptosis Signal-Regulating Kinase Assay: The assay measures the phosphorylation... | - |
Data from ChEMBL 36 via Core Engine