Compound Detail
CHEMBL3746912
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Basic Information
| ChEMBL ID | CHEMBL3746912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHAMBLRUUJAFOY-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
4.17
ALogP
7
HBA
2
HBD
90.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 6.96 | 5.86 | 110.0 | 4 |
| A549 CHEMBL392 | IC50 | 5.49 | 5.49 | 3260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 223.0 | - | Chlorocebus sabaeus |
| T1/2 | 0.1167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of p97 (unknown origin) assessed as reduction in ATPase activity by b... | 31550150 |
| Transitional endoplasmic reticulum ATPase | IC50 | = | 815.0 | nM | 6.09 | Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence ass... | 26565666 |
| A549 | IC50 | = | 3260.0 | nM | 5.49 | Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... | 26565666 |
| Transitional endoplasmic reticulum ATPase | IC50 | = | 6140.0 | nM | 5.21 | Inhibition of p97 ATPase in human A549 cells assessed as accumulation of K48 pol... | 26565666 |
| Transitional endoplasmic reticulum ATPase | IC50 | = | 6610.0 | nM | 5.18 | 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 |
| 32353859 | 10.1038/s41586-020-2286-9 | SARS-CoV-2 | 3 |
| 32353859 | 10.1038/s41586-020-2286-9 | Vero C1008 | 2 |
| 30830772 | 10.1021/acs.jmedchem.9b00144 | Transitional endoplasmic reticulum ATPase | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 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 |
| 32353859 | 10.1038/s41586-020-2286-9 | ADMET | 1 |
| 31550150 | 10.1021/acs.jmedchem.9b01318 | Transitional endoplasmic reticulum ATPase | 1 |
| 30830772 | 10.1021/acs.jmedchem.9b00144 | Unchecked | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine