## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Human, Dog and Rat c-Fms Enzyme Assay: Materials:Human c-fms protein (N-terminal 6His-tagged, amino acids 538-972), dog c-fms protein (N-terminal 6His-tagged, amino acids 535-967) and rat c-fms protein (N-terminal 6His-tagged, amino acids 536-978) were purified in-house using a HisTrap column. The Antibody Beacon tyrosine kinase assay kit was purchased from Life Technologies. The c-fms peptide substrate, SYEGNSYTFIDPTQ, and the phosphorylated product, SYEGNSpYTFIDPTQ, were obtained from American Peptide Company. Non-binding surface (NBS) 384-well plates were obtained from Corning.c-fms Enzyme Assay Procedure:In this assay, recombinant human, dog or rat c-fms catalyzed the phosphorylation of the FMS peptide substrate, SYEGNSYTFIDPTQ, with the phosphorylated product detected by a fluorescence immunoassay. The c-fms assay buffer consisted of 25 mM HEPES, pH 7, 5 mM MgCl2, 1 mM DTT and 0.01% Brj-35. 5 μl of 3× of the test compound(s) in assay buffer containing 1% DMSO were added to the wells of a 384-well NBS plate, at concentrations of 1 μM down to 0 μM (applying a 1:3 dilution scheme). c-fms activity was assayed in the presence of 300 μM SYEGNSYTFIDPTQ, 1 mM ATP and human, dog or rat c-fms in a total volume of 15 μl. The reaction was initiated with ATP. The assay plates were sealed with aluminum sealing tape and incubated at room temperature for 2 h. At the end of the incubation, 5 μl of 4× detection reagent were added to each well (Antibody Beacon tyrosine kinase assay kit; the 4× detection reagent consisted of 100 nM Oregon Green 488 ligand and 200 nM anti-phosphotyrosine antibody and was prepared just prior to use). The plates were centrifuged at 1000×g for 1 min. Fluorescence was measured after 10 min on a Safire II reader at excitation/emission of 492/517 nm. RFU values were converted to micromolar phosphopeptide using a SYEGNSpYTFIDPTQ standard curve. IC50 values were calculated using GraphPad Prism 5.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)CC=C(c2nc([C@@H]3CC(C)(C)O[C@](C)(C(=O)O)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL5902562
- Molecular weight: 491.59
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 140.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7; comment 964236
- type IC50; relation =; value 8; units nM; pChEMBL 8.1; comment 964245

## Query Molecule B
- Canonical SMILES: CC1(C)CC=C(c2nc([C@@H]3CC(C)(C)O[C@@](C)(C(=O)O)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL5756259
- Molecular weight: 491.59
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 140.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.18