## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Monoamine Oxidase A (MAO-A) Selectivity Assay: The following reagents were prepared:ReagentsMAO-Glo Assay Kit: Promega, Cat No. V1402MAO-A Enzyme: Promega, Cat No. V1452Clorgyline: Sigma, Cat No. M3778 (50 mg)Assay Plates: 96 well white polystyrene, flat bottom plates, no lid: Fisher, Cat No. DPS-134-050AInhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0, 0, and 0 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0 uM in the assay.Procedure:1. Dilute MAO substrate 1:50 with MAO A reaction buffer and add 25 μl to each well of a 96 well plate Require 2.8 ml: 56 μl MAO substrate+2744 μl reaction buffer2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of Clorgyline (positive control) down column 11 (no duplication)4. Add 25 μl specific MAO enzyme dilution: dilute 1:520 with MAO-A specific reaction buffer (5.3 μl MAO-A+2750.7 μl reaction buffer)5. Add following controls, in duplicate, down column 12: No Luciferin: 25 μl MAO enzyme DMSO: 0.5 μl DMSO+25 μl MAO enzyme Blow Out: 1 μl undiluted MAO-A enzyme+24 μl reaction buffer6. Incubate for 1 hour at room temp on a plate shaker7. Add 50 μl Luciferin detection reagent to each well EXCEPT no luciferin control wells (add 50 μl reaction buffer)8. Incubate for 20 min at room temp on a plate shaker, protected from light9. Measure the luminescence using a plate reader (read mode: luminescence 500 ms/well)Values for the blank (no MAO-enzyme controls) are subtracted from all samples. The DMSO controls are set as 100% activity and samples are calculated as a % of the DMSO control. Data is plotted using Graph pad Prism software, and a non-linear regression line is calculated using a variable slope sigmoidal dose response equation:Y=Bottom+(Top-Bottom)/(1+10{circumflex over ( )}((LogIC50−X)*HillSlope)).Where X is the logarithm of concentration and Y is the response. The IC50 is the concentration of the drug that produces a percentage control fluorescence value midway between the saturation and zero effect plateaus. Two independent assays are usually performed, and the mean IC50 is reported.
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4536971
- Molecule type: Unknown
- Molecular weight: 407.54
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.3
- LogP: 3.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68000; units nM; pChEMBL 4.17; comment 1031275

## Query Molecule B
- Canonical SMILES: NCc1ccc(S(=O)(=O)c2cccc3ccccc23)s1
- Properties:
- ChEMBL ID: CHEMBL4452159
- Molecule type: Unknown
- Molecular weight: 303.41
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.16
- LogP: 3.19
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.18