Compound Detail
CHEMBL3235888
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Basic Information
| ChEMBL ID | CHEMBL3235888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVOQWFABHCSZFK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
4.01
ALogP
7
HBA
3
HBD
117.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.83
Kd 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fascin CHEMBL4523304 | IC50 | 5.83 | 5.83 | 1470.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.83 | 5.83 | 1470.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | Kd | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fascin | IC50 | = | 1470.0 | nM | 5.83 | Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... | - |
| Fascin | IC50 | = | 1470.0 | nM | 5.83 | Chemical Library Screens and Analysis: About 150,000 compounds were screened. Th... | - |
| Unchecked | IC50 | = | 1470.0 | nM | 5.83 | High Throughput Inhibition Assay: A high throughput assay was developed to scree... | - |
| Keap1/Nrf2 | Kd | = | 3100.0 | nM | 5.51 | Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... | 24417449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24417449 | 10.1021/jm4017174 | Keap1/Nrf2 | 1 |
| 24417449 | 10.1021/jm4017174 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine