Compound Detail
CHEMBL4453010
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Basic Information
| ChEMBL ID | CHEMBL4453010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJLYSVHXDHBDEJ-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
4.54
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.23
EC50 1 meas. best 6.06
Ki 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | Ki | 7.58 | 7.58 | 26.6 | 1 |
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 7.23 | 7.23 | 58.3 | 1 |
| MIA PaCa-2 CHEMBL614725 | EC50 | 6.06 | 6.06 | 880.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.31 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | Ki | = | 26.6 | nM | 7.58 | Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-t... | 30830772 |
| Transitional endoplasmic reticulum ATPase | IC50 | = | 58.3 | nM | 7.23 | Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay | 30606672 |
| MIA PaCa-2 | EC50 | = | 880.0 | nM | 6.06 | Antiproliferative activity against human MIAPaCa2 cells | 30830772 |
| A549 | IC50 | = | 4600.0 | nM | 5.34 | Antiproliferative activity against human A549 cells after 72 hrs by CCK-8 assay | 30606672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30830772 | 10.1021/acs.jmedchem.9b00144 | No relevant target | 2 |
| 30606672 | 10.1016/j.bmc.2018.12.036 | A549 | 1 |
| 30606672 | 10.1016/j.bmc.2018.12.036 | Transitional endoplasmic reticulum ATPase | 1 |
| 30830772 | 10.1021/acs.jmedchem.9b00144 | Transitional endoplasmic reticulum ATPase | 1 |
| 30830772 | 10.1021/acs.jmedchem.9b00144 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine