## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Affinity Assay: Binding affinity of compounds having formula (I) to SMYD2 is indicia of their inhibition of the activity of this protein lysine methyltransferase. To determine the binding affinity of representative compounds having formula (I) to SMYD2, example compounds having Formula (I) were diluted in assay buffer (as detailed below) to concentrations of 0 micromolar, 0 micromolar, 0.01 micromolar, 0.02 micromolar, 0.07 micromolar, 0.2 micromolar, 0.6 micromolar, 1.9 micromolar, 5 micromolar, 17.5 micromolar, and 50 micromolar and added (Echo Liquid Handler by Labcyte) to the wells of an assay plate (PerkinElmer Proxy Plate-384, Cat #6008289). 5 microliters of a 2×SMYD2 enzyme solution (20 nM, 1.8 mg/mL in assay buffer) were added to each well. To the control wells was also added 5 microliters of assay buffer. The assay buffer was comprised of Tris Cl (50 mMolar, obtained from Sigma, Cat # T23139 1 L), Tween 20 (0.01%, obtained from BioRad, Cat #170-6531), BSA (0.01%, obtained from Sigma, Cat# A-3059-50G), and DTT (1 mM, dithiothreitol (DTT)). The wells were incubated at room temperature for 30 minutes. The reaction was initiated by adding 2×p53 peptide (2.5 micromolar, GenMed, Cat #62529)+SAM (2 micromolar, S-adenosyl methionine, AK Scientific).Into the wells of the counter screen plate was added 5 microliters 2×SAH (300 nM, S-adenosyl homocysteine (SAH)), except the control wells. The counter screen plates are run to ensure that any compound activity observed are not artifacts. To the control wells was added 5 microliters of assay buffer, which comprised Tris Cl (50 mMolar, obtained from Sigma, Cat # T23139 1 L), Tween 20 (0.01%, obtained from BioRad, Cat #170-6531), BSA (0.01%, obtained from Sigma, Cat# A-3059-50G), and DTT (1 mM, dithiothreitol).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1COc2c(CCNCCN(C(=O)CCNCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
- Properties:
- ChEMBL ID: CHEMBL3590518
- Molecule type: Small molecule
- Molecular weight: 563.53
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 102.93
- LogP: 4.5
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 138; units nM; pChEMBL 6.86; comment 577772
- type IC50; relation =; value 2027; units nM; pChEMBL 5.69; comment 577773

## Query Molecule B
- Canonical SMILES: O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCC3)ccc(O)c2N1
- Properties:
- ChEMBL ID: CHEMBL5851204
- Molecular weight: 549.5
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 102.93
- LogP: 3.77
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.42