Compound Detail
CHEMBL4111969
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Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2C2CC2)no1
Basic Information
| ChEMBL ID | CHEMBL4111969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSMZRZXLZIFSCY-ZLWIMJCWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.65
ALogP
6
HBA
2
HBD
107.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | Ki | 9.51 | 9.14 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 | Ki | = | 0.31 | nM | 9.51 | Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... | - |
| Mitogen-activated protein kinase kinase kinase 14 | Ki | = | 1.7 | nM | 8.77 | Inhibition of NIK (unknown origin) using ATP as substrate by transcreener ADP as... | 31531194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31531194 | 10.1021/acsmedchemlett.8b00658 | Serine/threonine-protein kinase D1 | 1 |
| 31531194 | 10.1021/acsmedchemlett.8b00658 | Mitogen-activated protein kinase kinase kinase 14 | 1 |
| 31531194 | 10.1021/acsmedchemlett.8b00658 | Unchecked | 1 |
| 31531194 | 10.1021/acsmedchemlett.8b00658 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine