Compound Detail
CHEMBL3235898
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O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
Basic Information
| ChEMBL ID | CHEMBL3235898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVLQZWSQEMKEIL-YBEGLDIGSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.2
MW (Da)
4.41
ALogP
4
HBA
2
HBD
99.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.82
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Kd | 4.82 | 4.82 | 15200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Kd | = | 15200.0 | nM | 4.82 | Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... | 24417449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31411465 | 10.1021/acs.jmedchem.9b00723 | Kelch-like ECH-associated protein 1 | 8 |
| 31411465 | 10.1021/acs.jmedchem.9b00723 | No relevant target | 2 |
| 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