Compound Detail
CHEMBL4167734
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Basic Information
| ChEMBL ID | CHEMBL4167734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVYWJVIYWKCDEE-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
5.45
ALogP
8
HBA
0
HBD
96.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Kd 3 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 5.92 | 5.7167 | 1200.0 | 3 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 4.64 | 4.64 | 22800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human recombinant SIRT2 using alpha-tubulin as substrate by couple... | 36490325 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 1700.0 | nM | 5.77 | Biochemical Deacetylation Assay: Modulation of sirtuin activity by compounds was... | - |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 3500.0 | nM | 5.46 | Biochemical Deacetylation Assay: Modulation of sirtuin activity by compounds was... | - |
| Kelch-like ECH-associated protein 1 | Kd | = | 22800.0 | nM | 4.64 | Binding affinity to Keap1 (unknown origin) expressed in baculovirous based expre... | 30108745 |
| Kelch-like ECH-associated protein 1 | Kd | = | 22800.0 | nM | 4.64 | Binding affinity to recombinant human Keap1 by SPR assay | 29750408 |
| Kelch-like ECH-associated protein 1 | Kd | = | 22800.0 | nM | 4.64 | Binding affinity to KEAP1 (unknown origin) expressed in baculovirus expression s... | 31411465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31411465 | 10.1021/acs.jmedchem.9b00723 | Kelch-like ECH-associated protein 1 | 7 |
| 31411465 | 10.1021/acs.jmedchem.9b00723 | No relevant target | 4 |
| 30108745 | 10.1039/C6MD00500D | Kelch-like ECH-associated protein 1 | 1 |
| 29750408 | 10.1021/acs.jmedchem.8b00358 | Kelch-like ECH-associated protein 1 | 1 |
| 36490325 | 10.1021/acs.jmedchem.2c00799 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 36490325 | 10.1021/acs.jmedchem.2c00799 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine