Compound Detail
CHEMBL3747647
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Basic Information
| ChEMBL ID | CHEMBL3747647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYYSDZNVELJCGG-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
3.09
ALogP
6
HBA
3
HBD
97.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 7.4 | 6.0975 | 40.0 | 4 |
| A549 CHEMBL392 | IC50 | 5.63 | 5.63 | 2330.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.75 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence ass... | 26565666 |
| Transitional endoplasmic reticulum ATPase | IC50 | = | 1790.0 | nM | 5.75 | Inhibition of p97 ATPase in human A549 cells assessed as accumulation of K48 pol... | 26565666 |
| Transitional endoplasmic reticulum ATPase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of p97 ATPase in human A549 cells assessed as reduction in p62 protei... | 26565666 |
| A549 | IC50 | = | 2330.0 | nM | 5.63 | Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... | 26565666 |
| Transitional endoplasmic reticulum ATPase | IC50 | = | 2860.0 | nM | 5.54 | Inhibition of p97 ATPase in human A549 cells assessed as accumulation of CHOP po... | 26565666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26565666 | 10.1021/acs.jmedchem.5b01346 | Transitional endoplasmic reticulum ATPase | 4 |
| 26565666 | 10.1021/acs.jmedchem.5b01346 | A549 | 1 |
| 26565666 | 10.1021/acs.jmedchem.5b01346 | ADMET | 1 |
| 26565666 | 10.1021/acs.jmedchem.5b01346 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine