Compound Detail
CHEMBL3355992
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CN(C)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
Basic Information
| ChEMBL ID | CHEMBL3355992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUDPPAXWQBHYHO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
6.08
ALogP
8
HBA
3
HBD
103.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 71.0 | nM | 7.15 | Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate ... | 25589933 |
| HT-1080 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of human XBP1 splicing in human HT1080-CMV-XBP1-Luciferase cells asse... | 25589933 |
| Mitogen-activated protein kinase 10 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as... | 25589933 |
| Unchecked | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of aurora (unknown origin) assessed as phosphorylation of histone H3 | 25589933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25589933 | 10.1021/ml500315b | Unchecked | 2 |
| 25589933 | 10.1021/ml500315b | HT-1080 | 1 |
| 25589933 | 10.1021/ml500315b | Mitogen-activated protein kinase 10 | 1 |
| 25589933 | 10.1021/ml500315b | Serine/threonine-protein kinase/endoribonuclease IRE1 | 1 |
Data from ChEMBL 36 via Core Engine