Compound Detail
CHEMBL4781285
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N[C@H]1CC[C@H](Nc2ncnc3c(C(=O)Nc4c(Cl)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)csc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4781285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBPGUQYBXNJEQQ-HDJSIYSDSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
609.5
MW (Da)
5.87
ALogP
8
HBA
4
HBD
139.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.36
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 7.66 | 7.29 | 22.0 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 34.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.4 | nM | 8.36 | Inhibition of His-tagged IRE1alpha D688N mutant KR domain (G547 to L997 reidues)... | 33335661 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 22.0 | nM | 7.66 | Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown ... | 33335661 |
| Serine/threonine-protein kinase B-raf | Ki | = | 110.0 | nM | 6.96 | Inhibition of of human recombinant His6-tagged B-Raf V600E mutant expressed in b... | 33335661 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase ac... | 33335661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33335661 | 10.1021/acsmedchemlett.0c00344 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 2 |
| 33335661 | 10.1021/acsmedchemlett.0c00344 | ADMET | 2 |
| 33335661 | 10.1021/acsmedchemlett.0c00344 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 33335661 | 10.1021/acsmedchemlett.0c00344 | Unchecked | 1 |
| 33335661 | 10.1021/acsmedchemlett.0c00344 | Serine/threonine-protein kinase B-raf | 1 |
Data from ChEMBL 36 via Core Engine