Compound Detail
CHEMBL318170
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Basic Information
| ChEMBL ID | CHEMBL318170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWFHVAAFIDSBRL-ZHACJKMWSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
238.3
MW (Da)
3.59
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase CHEMBL2095157 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.1 | 5.1 | 7940.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.07 | 5.07 | 8550.0 | 1 |
| P388 CHEMBL389 | IC50 | 5.01 | 5.01 | 9750.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.35 | 4.35 | 45100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of cyclooxygenase in rat RBL1 cells | - |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of 5-lipoxygenase in rat RBL1 cells | - |
| NON-PROTEIN TARGET | IC50 | = | 7940.0 | nM | 5.1 | Inhibitory concentration against proliferation of human Molt 4/C8 cells | 12086496 |
| CCRF-CEM | IC50 | = | 8550.0 | nM | 5.07 | Inhibitory concentration against CEM T-lymphocytes | 12086496 |
| P388 | IC50 | = | 9750.0 | nM | 5.01 | Inhibitory activity against Murine P388 cells | 12086496 |
| Cholinesterase | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated f... | 24780600 |
| L1210 | IC50 | = | 45100.0 | nM | 4.35 | Inhibitory activity against L1210 leukemia cells | 12086496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 22608392 | 10.1016/j.bmcl.2012.04.108 | 3T3-L1 | 1 |
| - | 10.1007/s00044-013-0745-7 | Cyclooxygenase | 1 |
| - | 10.1007/s00044-013-0745-7 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 24780600 | 10.1016/j.ejmech.2014.04.018 | Cholinesterase | 1 |
| 24780600 | 10.1016/j.ejmech.2014.04.018 | Unchecked | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | A2780 | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | HT-29 | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | MSTO-211H | 1 |
Data from ChEMBL 36 via Core Engine