Compound Detail
CHEMBL106824
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Basic Information
| ChEMBL ID | CHEMBL106824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMFBODMWKWBFOK-MDZDMXLPSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
3.49
ALogP
3
HBA
0
HBD
60.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.07
Ki 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.07 | 5.07 | 8530.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| P388 CHEMBL389 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.08 | 4.08 | 82900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 71.0 | nM | 7.15 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cell... | 34262643 |
| NON-PROTEIN TARGET | IC50 | = | 8530.0 | nM | 5.07 | Inhibitory concentration against proliferation of human Molt 4/C8 cells | 12086496 |
| CCRF-CEM | IC50 | = | 8900.0 | nM | 5.05 | Inhibitory concentration against CEM T-lymphocytes | 12086496 |
| P388 | IC50 | = | 15300.0 | nM | 4.82 | Inhibitory activity against Murine P388 cells | 12086496 |
| L1210 | IC50 | = | 82900.0 | nM | 4.08 | Inhibitory activity against L1210 leukemia cells | 12086496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25456077 | 10.1016/j.bmc.2014.10.015 | No relevant target | 3 |
| 28743509 | 10.1016/j.bmcl.2017.07.042 | HCT-116 | 3 |
| 12086496 | 10.1021/jm010559p | P388 | 1 |
| 12086496 | 10.1021/jm010559p | L1210 | 1 |
| 12086496 | 10.1021/jm010559p | NON-PROTEIN TARGET | 1 |
| 12086496 | 10.1021/jm010559p | CCRF-CEM | 1 |
| 22310230 | 10.1016/j.bmcl.2011.12.141 | Androgen receptor | 1 |
| - | 10.1007/s00044-010-9305-6 | Culex quinquefasciatus | 1 |
| 25782744 | 10.1016/j.bmcl.2015.02.060 | Tyrosinase | 1 |
| 28743509 | 10.1016/j.bmcl.2017.07.042 | CAL-51 | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | A2780 | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | HT-29 | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | MSTO-211H | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | Amine oxidase [flavin-containing] A | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | Amine oxidase [flavin-containing] B | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine