Compound Detail
CHEMBL452004
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Basic Information
| ChEMBL ID | CHEMBL452004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCQYQJQFGBXYDD-FMIVXFBMSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
270.7
MW (Da)
4.00
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.81 | 6.81 | 154.2 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 5.08 | 5.08 | 8240.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.08 | 5.08 | 8330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 154.23 | nM | 6.81 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 21405131 |
| Amine oxidase [flavin-containing] B | IC50 | = | 156.0 | nM | 6.81 | Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by... | 32920430 |
| NON-PROTEIN TARGET | IC50 | = | 8330.0 | nM | 5.08 | Cytotoxicity against human Molt 4/C8 cells after 72 hrs | 17692998 |
| CCRF-CEM | IC50 | = | 8240.0 | nM | 5.08 | Cytotoxicity against human CEM cells after 72 hrs | 17692998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17692998 | 10.1016/j.ejmech.2007.06.017 | ADMET | 3 |
| 24169316 | 10.1016/j.bmc.2013.10.004 | Amine oxidase [flavin-containing] B | 2 |
| 17692998 | 10.1016/j.ejmech.2007.06.017 | NON-PROTEIN TARGET | 1 |
| 17692998 | 10.1016/j.ejmech.2007.06.017 | CCRF-CEM | 1 |
| 17692998 | 10.1016/j.ejmech.2007.06.017 | L1210 | 1 |
| 17692998 | 10.1016/j.ejmech.2007.06.017 | HSC-2 | 1 |
| 17692998 | 10.1016/j.ejmech.2007.06.017 | HSC-3 | 1 |
| 17692998 | 10.1016/j.ejmech.2007.06.017 | HSC-4 | 1 |
| 17692998 | 10.1016/j.ejmech.2007.06.017 | HL-60 | 1 |
| 17692998 | 10.1016/j.ejmech.2007.06.017 | Mus musculus | 1 |
| 21405131 | 10.1021/jm1013709 | Amine oxidase [flavin-containing] A | 1 |
| 21405131 | 10.1021/jm1013709 | Amine oxidase [flavin-containing] B | 1 |
| 32920430 | 10.1016/j.ejmech.2020.112650 | Unchecked | 1 |
| 32920430 | 10.1016/j.ejmech.2020.112650 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine