Compound Detail
CHEMBL59026
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Basic Information
| ChEMBL ID | CHEMBL59026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXPAWDMWSJYTRJ-RUDMXATFSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.3
MW (Da)
3.75
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 6.415 | 30.0 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| GTPase KRas CHEMBL2189121 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 30.0 | nM | 7.52 | Inhibitory concentration required to produce 50% inhibition of the response was ... | 12113816 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Potency was determined | 12113816 |
| RAW264.7 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells | 32208222 |
| K562 | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against human K562 cells after 5 days by MTT assay | 19837593 |
| Unchecked | IC50 | = | 4927.0 | nM | 5.31 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... | - |
| GTPase KRas | IC50 | = | 15900.0 | nM | 4.8 | Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cel... | 32276831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12113816 | 10.1016/s0960-894x(02)00317-7 | Nitric oxide synthase, inducible | 2 |
| 32276831 | 10.1016/j.bmcl.2020.127144 | GTPase KRas | 2 |
| 12113816 | 10.1016/s0960-894x(02)00317-7 | Unchecked | 1 |
| 19837593 | 10.1016/j.bmc.2009.09.039 | K562 | 1 |
| 32208222 | 10.1016/j.ejmech.2020.112216 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine