Compound Detail
CHEMBL3355998
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c1cnc(Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)c(-c2ccnc(N[C@H]3CCCNC3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL3355998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSBYFQXQZZQAFZ-FQEVSTJZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
6.27
ALogP
8
HBA
4
HBD
112.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 8.01 | 8.01 | 9.7 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 9.7 | nM | 8.01 | Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate ... | 25589933 |
| Mitogen-activated protein kinase 10 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of human wild type JNK3 using biotinylated ATF2 substrate assessed as... | 25589933 |
| HT-1080 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of human XBP1 splicing in human HT1080-CMV-XBP1-Luciferase cells asse... | 25589933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25589933 | 10.1021/ml500315b | Unchecked | 1 |
| 25589933 | 10.1021/ml500315b | Mitogen-activated protein kinase 10 | 1 |
| 25589933 | 10.1021/ml500315b | HT-1080 | 1 |
| 25589933 | 10.1021/ml500315b | Serine/threonine-protein kinase/endoribonuclease IRE1 | 1 |
Data from ChEMBL 36 via Core Engine