Compound Detail
CHEMBL451747
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Basic Information
| ChEMBL ID | CHEMBL451747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDQBEGGHXWUXBN-UKTHLTGXSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
3.36
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.61 | 6.61 | 247.5 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.17 | 5.17 | 6830.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.1 | 5.1 | 7870.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.74 | 4.74 | 18100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 247.51 | nM | 6.61 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 21405131 |
| NON-PROTEIN TARGET | IC50 | = | 6830.0 | nM | 5.17 | Cytotoxicity against human Molt 4/C8 cells after 72 hrs | 17692998 |
| CCRF-CEM | IC50 | = | 7870.0 | nM | 5.1 | Cytotoxicity against human CEM cells after 72 hrs | 17692998 |
| L1210 | IC50 | = | 18100.0 | nM | 4.74 | 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 |
| 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 |
Data from ChEMBL 36 via Core Engine