Compound Detail
CHEMBL4077198
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CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NO)c(C)n(S(=O)(=O)c4ccc(OCC)cc4)c3c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4077198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBWJOQJHXVYEPI-UHFFFAOYSA-N |
1
Targets
4
Activities
4
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
623.7
MW (Da)
5.06
ALogP
9
HBA
3
HBD
153.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.14
IC50 1 meas. best 6.7
Kd 1 meas. best 7.58
Ki 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 7.58 | 7.58 | 26.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | EC50 | 5.14 | 5.14 | 7200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1.73 | 10'5/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Ki | = | 2.1 | nM | 8.68 | Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain... | 31411465 |
| Kelch-like ECH-associated protein 1 | Kd | = | 26.0 | nM | 7.58 | Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) e... | 31411465 |
| Kelch-like ECH-associated protein 1 | IC50 | = | 200.0 | nM | 6.7 | Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown or... | 29037947 |
| Kelch-like ECH-associated protein 1 | EC50 | = | 7200.0 | nM | 5.14 | Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) e... | 31411465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31411465 | 10.1021/acs.jmedchem.9b00723 | Kelch-like ECH-associated protein 1 | 8 |
| 29037947 | 10.1016/j.bmcl.2017.10.008 | KEAP1/NRF2 | 1 |
| 29037947 | 10.1016/j.bmcl.2017.10.008 | Kelch-like ECH-associated protein 1 | 1 |
| 29037947 | 10.1016/j.bmcl.2017.10.008 | Liver | 1 |
| 29037947 | 10.1016/j.bmcl.2017.10.008 | HepG2 | 1 |
| 31411465 | 10.1021/acs.jmedchem.9b00723 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine