## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vivo Aurora A inhibitory Assay ( MDA-MB-468): Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine serum (FBS) (Invitrogen, US) at 37° C., 5% CO2. The cells were plated in 6 cm dishes at a density of 2x105 cells/dish. Cells were then treated with the compounds (0-10 uM); DMSO was used as a negative control and 0.5 uM VX-680 (Tozasertib) (Selleck Chemical LLC) was used as a positive control. Cells were harvested after 2 h of treatment and processed for SDS-PAGE and western blotting as described previously (Gizatullin et al., "The Aurora kinase inhibitor VX-680 induces endoreduplication and apoptosis preferentially in cells with compromised p53-dependent postmitotic checkpoint function" Cancer Res. (2006) 66 (15):7668-77). After electro-transfer onto nitrocellulose membranes, the membranes were blocked at room temperature for 1 h with TBS containing 5% (w/v) milk and then washed with a mixture of TBS containing 0.2% Tween 20 (Sigma). The membranes were then gently shaken at 4° C. overnight with anti-phospho histone H3 (Ser 10) antibody (9701, Cell Signaling), and anti-GAPDH monoclonal antibody (E10086CF, Covance) diluted in TBS containing 5% BSA. The membranes were then incubated with HRP conjugated anti-rabbit or anti-mouse IgG antibody (Jackson ImmunoResearch Lab.) at room temperature for 1 h followed by washing with Tween 20-PBS. The membranes were washed again with PBS and developed with the ECL system (PerkinElmer) as described previously (Berndt et al., "The Akt activation inhibitor TCN-P inhibits Akt phosphorylation by binding to the PH domain of Akt and blocking its recruitment to the plasma membrane." Cell Death Differ. (2010) 17(11):1795-804).
- Assay organism: Homo sapiens
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2ccc(Nc3nccc(Nc4ccccc4Cl)n3)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2170407
- Molecule type: Small molecule
- Molecular weight: 352.79
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 98.49
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 371135

## Query Molecule B
- Canonical SMILES: O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2170590
- Molecule type: Small molecule
- Molecular weight: 452.95
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 91.41
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.26