Compound Detail
CHEMBL452001
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Basic Information
| ChEMBL ID | CHEMBL452001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNRGWJPLWJSMSG-SDNWHVSQSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
3.41
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.07 | 6.57 | 8.5 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.04 | 4.04 | 91000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 8.51 | nM | 8.07 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 21405131 |
| Amine oxidase [flavin-containing] B | IC50 | = | 8511.38 | nM | 5.07 | Inhibition of MAO-B (unknown origin) | 24169316 |
| NON-PROTEIN TARGET | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human Molt 4/C8 cells after 72 hrs | 17692998 |
| L1210 | IC50 | = | 91000.0 | nM | 4.04 | Cytotoxicity against mouse L1210 cells after 48 hrs | 17692998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17692998 | 10.1016/j.ejmech.2007.06.017 | ADMET | 3 |
| 17692998 | 10.1016/j.ejmech.2007.06.017 | CCRF-CEM | 2 |
| 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 | 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 |
| - | 10.1007/s00044-012-0058-2 | Estrogen receptor | 1 |
| - | 10.1007/s00044-012-0058-2 | MVLN | 1 |
Data from ChEMBL 36 via Core Engine