jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus BNCC 337371 infected in Kunming mouse lung assessed as reduction on lymphocyte infiltration at 40 mg/kg,ip measured after 7 days by hematoxylin and eosin staining based light microscopic analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(=O)OCC)c(C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5203406
- Molecular weight: 572.77
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.68
- LogP: 5.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2146129
- Preferred name: TIAMULIN FUMARATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 609.83
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 141.44
- LogP: 4.68
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Recombinant HDACs 1, 2, and 3 (BPS Biosciences) were diluted to a concentration of 1 nM in HDAC buffer. 10 uL of this solution was added in 96-well format to black U-bottom plates. 10 uL of serially diluted inhibitor was added and a 2 hour pre incubation occurred at room temperature. 50 μM (final) of Acetylated Lysine-Aminomethyl coumarin-BOC in HDAC buffer solution was added and a second 2 hour incubation occurred at room temperature. 5 mg/mL trypsin, 1 μM trichostatin A solution in HDAC buffer was added to quench the reaction. Fluorescence was read at 360 (ex.)/460 (em.) using a Tecan M200 Pro. Data were normalized to control wells containing no inhibitor. IC50's were determined using GraphPad Prism's built in log(inhibitor) vs. normalized responseVariable slope function.
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNNC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4752853
- Molecule type: Unknown
- Molecular weight: 218.3
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 2.12
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 294; units nM; pChEMBL 6.53; comment 988375

## Query Molecule B
- Canonical SMILES: CCCCNNC(=O)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4747272
- Molecule type: Unknown
- Molecular weight: 222.29
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.36
- LogP: 1.73
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at CRBN/AR-V7 in human 22Rv1 cells assessed as induction of AR degradation at 0.03 to 1 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: 22Rv1
- Target name: Protein cereblon/Androgen receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(c1ccc(OCC2CCN(CC3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccc(OC[C@H](O)CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL5416456
- Molecular weight: 868.52
- Heavy atoms: 62
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.96
- LogP: 6.11
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(c1ccc(OCC2CCN(CC3CCN(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccc(OC[C@H](O)CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL5438585
- Molecular weight: 854.49
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.96
- LogP: 5.86
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
- Properties:
- ChEMBL ID: CHEMBL188
- Preferred name: WIN-552122
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.5; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)c(C(=O)NC3CCCCCC3)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4175177
- Molecule type: Small molecule
- Molecular weight: 462.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.33
- LogP: 5.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1OCC/C1=C\c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL3774696
- Molecule type: Small molecule
- Molecular weight: 232.23
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2040; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: O=C1OCC/C1=C\c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL3193172
- Molecule type: Small molecule
- Molecular weight: 218.21
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I][MePhe]NKB from human NK3 receptor expressed in CHO cells membranes
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(=O)NCCOC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL75478
- Molecule type: Small molecule
- Molecular weight: 806.62
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 110.4
- LogP: 7.15
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 945; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: CNC(=O)C[C@H]1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL4576324
- Molecule type: Unknown
- Molecular weight: 699.55
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.48
- LogP: 6.86
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HSP27 chaperone activity in human T98G cells expressing AR-V7 mutant assessed as down regulation of androgen receptor level at 25 to 100 nM by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: T98G
- Target name: Heat shock protein beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(COc2cc(NC(=O)c3ccc4ccccc4c3)ccc2NS(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL2398339
- Molecule type: Small molecule
- Molecular weight: 506.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.96
- LogP: 5.06
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2NS(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL2398340
- Molecule type: Small molecule
- Molecular weight: 500.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 121.42
- LogP: 3.64
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human U251 cells at 10'-5 M incubated for 48 hrs by sulforhodamine B assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1nc2ccc(Br)cc2cc1Cn1nnnc1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4062260
- Molecule type: Small molecule
- Molecular weight: 414.69
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.49
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type GI; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(Cl)c(Cn3nnnc3CSc3ccccc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4094599
- Molecule type: Small molecule
- Molecular weight: 397.89
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.72
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Midbrain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)C[S@+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4744200
- Molecule type: Unknown
- Molecular weight: 309.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 66.15
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: Fc1ccc(C(SCCNC2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4762414
- Molecule type: Unknown
- Molecular weight: 492.64
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 28.41
- LogP: 6.79
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reactivation of Sarin-GB-inhibited human AChE after 60 mins by Ellman method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCN1CCCN=C1/C=N/O.Cl
- Properties:
- ChEMBL ID: CHEMBL1952062
- Molecule type: Small molecule
- Molecular weight: 233.74
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.19
- LogP: 2.16
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCC/N=C(/C=N/O)N(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL1952048
- Molecule type: Small molecule
- Molecular weight: 207.7
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.19
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLT3 cells after 20 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-3
- Target name: MOLT-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1O[C@@H](CN)C[C@@H]1c1ccc2ccc3cccc4ccc1c2c34
- Properties:
- ChEMBL ID: CHEMBL1651747
- Molecule type: Small molecule
- Molecular weight: 316.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.49
- LogP: 4.22
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: CN1O[C@H]2C(=O)NC(=O)[C@H]2[C@@H]1c1ccc2ccc3cccc4ccc1c2c34
- Properties:
- ChEMBL ID: CHEMBL1651742
- Molecule type: Small molecule
- Molecular weight: 356.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 3.14
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
- Target name: Sentrin-specific protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2159861
- Molecule type: Small molecule
- Molecular weight: 423.85
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: 4.64
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2385; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: O=C(COC(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2159857
- Molecule type: Small molecule
- Molecular weight: 499.95
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: 6.21
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OVSAHO cells after 96 hrs
- Assay organism: Homo sapiens
- Assay cell type: OVSAHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2-c2ccc(O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4078924
- Molecule type: Small molecule
- Molecular weight: 465.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 5.71
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL570812
- Molecule type: Small molecule
- Molecular weight: 355.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.59
- LogP: 2.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Homo sapiens (human) HeLa cells after 48 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCC(c1ccccc1F)c1c(O)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2236999
- Molecule type: Small molecule
- Molecular weight: 292.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COc1ccc(C(c2ccc(F)cc2)c2c(O)ccc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2237001
- Molecule type: Small molecule
- Molecular weight: 358.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in oxysterol-induced Gli1 mRNA expression after 24 hrs by q-PCR analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)C[C@H](CCO)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4105406
- Molecule type: Small molecule
- Molecular weight: 310.52
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.63
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CC[C@@H]1C[C@H](OC(=O)c2cccc(O)c2)[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)C1
- Properties:
- ChEMBL ID: CHEMBL4078710
- Molecule type: Small molecule
- Molecular weight: 414.63
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 7.23
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.04