Compound Detail
CHEMBL4778959
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CN1CCC(c2noc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4778959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSIMOSPDULMWPL-XMMPIXPASA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
4.63
ALogP
11
HBA
3
HBD
138.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | IC50 | 9.66 | 8.58 | 0.2 | 2 |
| Mitogen-activated protein kinase kinase kinase kinase 3 CHEMBL5432 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.02 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 0.22 | nM | 9.66 | Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) e... | 33732413 |
| Mitogen-activated protein kinase kinase kinase kinase 3 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of GLK (unknown origin) | 33732413 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of HPK1 in anti-CD3/anti-CD28-stimulated human T-cells assessed as in... | 33732413 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of IRAK4 (unknown origin) | 33732413 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human ERG | 33732413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33732413 | 10.1021/acsmedchemlett.0c00660 | Mitogen-activated protein kinase kinase kinase kinase 1 | 2 |
| 33732413 | 10.1021/acsmedchemlett.0c00660 | Unchecked | 2 |
| 33732413 | 10.1021/acsmedchemlett.0c00660 | ADMET | 2 |
| 33732413 | 10.1021/acsmedchemlett.0c00660 | Interleukin-1 receptor-associated kinase 4 | 1 |
| 33732413 | 10.1021/acsmedchemlett.0c00660 | Mitogen-activated protein kinase kinase kinase kinase 3 | 1 |
| 33732413 | 10.1021/acsmedchemlett.0c00660 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine