Compound Detail
CHEMBL14355
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Basic Information
| ChEMBL ID | CHEMBL14355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANFGSACSROQTSO-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
242.3
MW (Da)
2.40
ALogP
3
HBA
2
HBD
58.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.52
Ki 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 7.55 | 7.55 | 28.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.52 | 4.45 | 30000.0 | 2 |
| Hs 683 CHEMBL612596 | IC50 | 4.39 | 4.39 | 41000.0 | 2 |
| T98G CHEMBL614775 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
| OE33 CHEMBL1075556 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 28.4 | nM | 7.55 | Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus... | 21183355 |
| NON-PROTEIN TARGET | IC50 | = | 30000.0 | nM | 4.52 | Growth inhibition of human OE21 cells after 3 days by MTT assay | 22770529 |
| Hs 683 | IC50 | = | 41000.0 | nM | 4.39 | Growth inhibition of human Hs 683 cells after 3 days by MTT assay | 22770529 |
| Hs 683 | IC50 | = | 41000.0 | nM | 4.39 | Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy | 25747498 |
| NON-PROTEIN TARGET | IC50 | = | 42000.0 | nM | 4.38 | Growth inhibition of human U373 cells after 3 days by MTT assay | 22770529 |
| T98G | IC50 | = | 53000.0 | nM | 4.28 | Growth inhibition of human T98G cells after 3 days by MTT assay | 22770529 |
| OE33 | IC50 | = | 63000.0 | nM | 4.2 | Growth inhibition of human OE33 cells after 3 days by MTT assay | 22770529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22770529 | 10.1021/jm300542e | NON-PROTEIN TARGET | 2 |
| 11909733 | 10.1016/s0960-894x(02)00094-x | Cyclin-dependent kinase 5 | 1 |
| 11909733 | 10.1016/s0960-894x(02)00094-x | Cyclin-dependent kinase 2 | 1 |
| 21183355 | 10.1016/j.bmc.2010.11.041 | Amine oxidase [flavin-containing] A | 1 |
| 21183355 | 10.1016/j.bmc.2010.11.041 | Amine oxidase [flavin-containing] B | 1 |
| 22770529 | 10.1021/jm300542e | OE33 | 1 |
| 22770529 | 10.1021/jm300542e | Hs 683 | 1 |
| 22770529 | 10.1021/jm300542e | T98G | 1 |
| 25747498 | 10.1016/j.ejmech.2015.02.044 | Hs 683 | 1 |
Data from ChEMBL 36 via Core Engine