Compound Detail
CHEMBL4098122
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Basic Information
| ChEMBL ID | CHEMBL4098122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLONOPPMRIDVGM-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
285.3
MW (Da)
3.48
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Kd 1 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 4.71 | 4.71 | 19600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of CYP1B1 (unknown origin) | 28259840 |
| Cytochrome P450 1A1 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of CYP1A1 (unknown origin) | 28259840 |
| Kelch-like ECH-associated protein 1 | Kd | = | 19600.0 | nM | 4.71 | Binding affinity to human KEAP1 Kelch domain by SPR direct binding assay | 32668381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28259840 | 10.1016/j.ejmech.2017.02.032 | Cytochrome P450 1A1 | 1 |
| 28259840 | 10.1016/j.ejmech.2017.02.032 | Cytochrome P450 1B1 | 1 |
| 32668381 | 10.1016/j.ejmech.2020.112532 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine