Compound Detail
CHEMBL1339821
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Basic Information
| ChEMBL ID | CHEMBL1339821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUJWAWAODSXWTI-DHZHZOJOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
306.3
MW (Da)
4.61
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 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.44 | 4.44 | 36430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 16.0 | nM | 7.8 | Inhibition of recombinant human MAOB using benzylamine as substrate after 30 min... | 26337020 |
| HT-29 | IC50 | = | 36430.0 | nM | 4.44 | Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26337020 | 10.1016/j.bmc.2015.08.012 | Amine oxidase [flavin-containing] B | 3 |
| 21539383 | 10.1021/jm2002348 | Nuclear factor erythroid 2-related factor 2 | 2 |
| 21539383 | 10.1021/jm2002348 | Mus musculus | 2 |
| 21539383 | 10.1021/jm2002348 | ADMET | 1 |
| 22310230 | 10.1016/j.bmcl.2011.12.141 | Androgen receptor | 1 |
| - | 10.1007/s00044-011-9549-9 | SGC-7901 | 1 |
| - | 10.1007/s00044-011-9549-9 | HT-29 | 1 |
| 24467268 | 10.1021/jm401788m | Nuclear factor erythroid 2-related factor 2 | 1 |
| 26337020 | 10.1016/j.bmc.2015.08.012 | Unchecked | 1 |
| 26337020 | 10.1016/j.bmc.2015.08.012 | Amine oxidase [flavin-containing] A | 1 |
| 26337020 | 10.1016/j.bmc.2015.08.012 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine