Compound Detail
CHEMBL2013137
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Basic Information
| ChEMBL ID | CHEMBL2013137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGBWMHMJGJSEOH-DHZHZOJOSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
272.7
MW (Da)
4.24
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.14 | 5.1167 | 7300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 69.0 | nM | 7.16 | Inhibition of recombinant human MAOB using benzylamine as substrate after 30 min... | 26337020 |
| RAW264.7 | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 macrophage pretr... | 35442672 |
| RAW264.7 | IC50 | = | 7320.0 | nM | 5.13 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 21988173 |
| RAW264.7 | IC50 | = | 8220.0 | nM | 5.08 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 21988173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21988173 | 10.1021/jm200946h | NON-PROTEIN TARGET | 9 |
| 21988173 | 10.1021/jm200946h | Unchecked | 6 |
| 21988173 | 10.1021/jm200946h | RAW264.7 | 4 |
| 21988173 | 10.1021/jm200946h | MAP kinase p38 | 3 |
| 21988173 | 10.1021/jm200946h | Mus musculus | 3 |
| 26337020 | 10.1016/j.bmc.2015.08.012 | Amine oxidase [flavin-containing] A | 1 |
| 26337020 | 10.1016/j.bmc.2015.08.012 | Amine oxidase [flavin-containing] B | 1 |
| 26337020 | 10.1016/j.bmc.2015.08.012 | Unchecked | 1 |
| 35278752 | 10.1016/j.ejmech.2022.114244 | Toxoplasma gondii | 1 |
| 35442672 | 10.1021/acs.jmedchem.1c02198 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine