Compound Detail
CHEMBL404923
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Basic Information
| ChEMBL ID | CHEMBL404923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMIQERWZRIFWNZ-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
133.2
MW (Da)
1.87
ALogP
1
HBA
2
HBD
36.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.65
EC50 1 meas.
Kd 1 meas. best 2.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.65 | 5.65 | 2230.0 | 1 |
| B16 CHEMBL381 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Tyrosinase CHEMBL5346 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
| DNA repair protein RAD51 homolog 1 CHEMBL2034807 | Kd | 2.68 | 2.68 | 2100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2230.0 | nM | 5.65 | PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... | - |
| B16 | IC50 | = | 13000.0 | nM | 4.89 | Antimelanogenic activity in mouse B16 cells assessed as inhibition of intracellu... | 19524439 |
| Tyrosinase | IC50 | = | 68000.0 | nM | 4.17 | Inhibition of catecholase activity of tyrosinase in mouse B16 cells assessed as ... | 19524439 |
| DNA repair protein RAD51 homolog 1 | Kd | = | 2100000.0 | nM | 2.68 | Binding affinity to RAD51 (unknown origin) by isothermal calorimetry | 25971770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19524439 | 10.1016/j.bmcl.2009.05.115 | Tyrosinase | 3 |
| 24411196 | 10.1016/j.bmc.2013.12.040 | NON-PROTEIN TARGET | 3 |
| 19618939 | 10.1021/jm900259h | Leukotriene A-4 hydrolase | 2 |
| 19524439 | 10.1016/j.bmcl.2009.05.115 | B16 | 2 |
| 23777828 | 10.1016/j.bmc.2013.05.044 | NON-PROTEIN TARGET | 2 |
| 18198823 | 10.1021/jm070256g | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 19618939 | 10.1021/jm900259h | Blood | 1 |
| 19618939 | 10.1021/jm900259h | No relevant target | 1 |
| 22425563 | 10.1016/j.bmcl.2012.02.057 | Acetylcholinesterase | 1 |
| - | 10.1039/C2MD20287E | Radical scavenging activity | 1 |
| 25232969 | 10.1016/j.ejmech.2014.09.039 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 25971770 | 10.1016/j.bmcl.2015.04.089 | DNA repair protein RAD51 homolog 1 | 1 |
Data from ChEMBL 36 via Core Engine