Compound Detail
CHEMBL3612189
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Basic Information
| ChEMBL ID | CHEMBL3612189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCAFJBSQKXVPDX-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
335.3
MW (Da)
2.68
ALogP
6
HBA
0
HBD
58.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.1
IC50 2 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| X-box-binding protein 1 CHEMBL3632453 | EC50 | 7.1 | 7.1 | 79.8 | 2 |
| HGC-27 CHEMBL1075463 | IC50 | 4.26 | 4.26 | 54600.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.21 | 4.21 | 61500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| X-box-binding protein 1 | EC50 | = | 80.0 | nM | 7.1 | Transactivation of XBP1 in rat IEC-6 cells after 48 hrs by dual luciferase repor... | 26457560 |
| X-box-binding protein 1 | EC50 | = | 79.8 | nM | 7.1 | Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measu... | 26981782 |
| HGC-27 | IC50 | = | 54600.0 | nM | 4.26 | Antiproliferative activity against human HGC-27 cells assessed as reduction in c... | 35286954 |
| MGC-803 | IC50 | = | 61500.0 | nM | 4.21 | Antiproliferative activity against human MGC-803 cells assessed as reduction in ... | 35286954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26457560 | 10.1021/acs.jnatprod.5b00104 | X-box-binding protein 1 | 2 |
| 26981782 | 10.1021/acs.jnatprod.5b00807 | X-box-binding protein 1 | 2 |
| 26321079 | 10.1021/acs.jmedchem.5b00964 | X-box-binding protein 1 | 1 |
| 26321079 | 10.1021/acs.jmedchem.5b00964 | Mus musculus | 1 |
| 35286954 | 10.1016/j.bmc.2022.116705 | MGC-803 | 1 |
| 35286954 | 10.1016/j.bmc.2022.116705 | HGC-27 | 1 |
| 35286954 | 10.1016/j.bmc.2022.116705 | GES1 | 1 |
Data from ChEMBL 36 via Core Engine