Compound Detail
CHEMBL5397819
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CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5ccc(NC(=O)CN(C)C)cc5C)c4C)nc23)C1
Basic Information
| ChEMBL ID | CHEMBL5397819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWRINZIYPCALKP-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
657.6
MW (Da)
4.44
ALogP
8
HBA
3
HBD
128.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 9 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of MLK1 (unknown origin) | 38346577 |
| Mitogen-activated protein kinase kinase kinase 11 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human MLK3 by ATP-competitive binding assay | 38346577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38346577 | 10.1016/j.bmcl.2024.129652 | No relevant target | 3 |
| 38346577 | 10.1016/j.bmcl.2024.129652 | Mitogen-activated protein kinase kinase kinase 11 | 1 |
| 38346577 | 10.1016/j.bmcl.2024.129652 | Mitogen-activated protein kinase kinase kinase 9 | 1 |
| 38346577 | 10.1016/j.bmcl.2024.129652 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine