Compound Detail
CHEMBL4535642
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Basic Information
| ChEMBL ID | CHEMBL4535642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBOTXRNZGDLCSR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
4.17
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.28
Ki 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | Ki | 7.37 | 7.37 | 42.4 | 1 |
| MIA PaCa-2 CHEMBL614725 | EC50 | 6.28 | 6.28 | 524.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | Ki | = | 42.4 | nM | 7.37 | Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-t... | 30830772 |
| MIA PaCa-2 | EC50 | = | 524.0 | nM | 6.28 | Antiproliferative activity against human MIAPaCa2 cells | 30830772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30830772 | 10.1021/acs.jmedchem.9b00144 | Transitional endoplasmic reticulum ATPase | 4 |
| 30830772 | 10.1021/acs.jmedchem.9b00144 | No relevant target | 2 |
| 30830772 | 10.1021/acs.jmedchem.9b00144 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine