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: Antioxidant activity against human SH-SY5Y cells assessed as increase in spare respiratory capacity at 10 uM incubated for 24 hrs followed by addition of oligomycin/FCCP/antimycin A /rotenone by Cell Mito stress assay based seahorse XF96 flux analyzer
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)[O-].Cc1cc[n+](CCCCCCCCCCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5428679
- Molecular weight: 506.67
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.64
- LogP: 3.81
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.12

## 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: CS(=O)(=O)[O-].O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCCCCC[n+]1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL5429649
- Molecular weight: 542.7
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.64
- LogP: 4.65
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of the degradation of [125IBH]-SP6-11 in rat hypothalamus preparations
- Assay organism: Rattus norvegicus
- Assay tissue: Hypothalamus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)/C(=C\c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL338506
- Molecule type: Small molecule
- Molecular weight: 720.89
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 205.66
- LogP: 1.41
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL334540
- Molecule type: Small molecule
- Molecular weight: 722.91
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 205.66
- LogP: 1.18
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human COX2 using arachidonic acid as substrate measured after 5 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL4784283
- Molecule type: Unknown
- Molecular weight: 385.53
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 1.79
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.77

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL4764423
- Molecule type: Unknown
- Molecular weight: 335.45
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 1.99
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Calcium/calmodulin-dependent protein kinase type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4436748
- Preferred name: SR-318
- Molecule type: Unknown
- Molecular weight: 459.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.04
- LogP: 4.47
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4551344
- Preferred name: A-1210227
- Molecule type: Unknown
- Molecular weight: 904.37
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 8.88
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Carnation etched ring virus infected compound-treated sap in Saponaria vaccaria at 1% incubated for 60 secs prior to inoculation measured after 6 weeks in green house conditions by non-isotopic molecular hybridisation assay
- Assay organism: Carnation etched ring virus
- Target name: Carnation etched ring virus
- Target type: ORGANISM
- Target organism: Carnation etched ring virus

## Reference Molecule A
- Canonical SMILES: [Na+].[O-]Cl
- Properties:
- ChEMBL ID: CHEMBL1334078
- Preferred name: SODIUM HYPOCHLORITE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 74.44
- Heavy atoms: 3
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 23.06
- LogP: -3.5
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## 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: [Na+].[OH-]
- Properties:
- ChEMBL ID: CHEMBL2105794
- Preferred name: SODIUM HYDROXIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 40
- Heavy atoms: 2
- Hydrogen bond acceptors: 1
- TPSA: 30
- LogP: -3.17
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OVCAR3 cells assessed as cell viability after 72 hrs by commercial absorbance assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12C(=O)O[C@@H]3C[C@@]4(O)c5occc5C(=O)C[C@H]4[C@]4(CC[C@@]1(O)OC4)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL3581408
- Molecule type: Small molecule
- Molecular weight: 360.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.2
- LogP: 1.12
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10500; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: C[C@]12C(=O)O[C@@H]3Cc4c(ccc5ccoc45)[C@]4(CC[C@@]1(O)OC4)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL3581403
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 2.29
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against ring stage Plasmodium falciparum 3D7 infected in human erythrocytes assessed as inhibition of parasite growth incubated for 48 hrs by SYBR Green I dye based fluorescence assay
- Assay organism: Plasmodium falciparum
- Assay cell type: Erythrocyte
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(CNC(=O)[C@H](O)C(C)(C)CO)no1
- Properties:
- ChEMBL ID: CHEMBL4852828
- Molecule type: Unknown
- Molecular weight: 298.38
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.59
- LogP: 1.4
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.6

## 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: CCCCCn1cc(CNC(=O)[C@H](O)C(C)(C)CO)nn1
- Properties:
- ChEMBL ID: CHEMBL3291280
- Molecule type: Small molecule
- Molecular weight: 298.39
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.27
- LogP: 0.46
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.58

## 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: HTRF FRET Assay: Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 catalytic domain (3 nM in 10 μl) for 30 minutes at 30° C. in reaction buffer containing 20 mM Na-Acetate pH 5, 10% glycerol, 0.1% Brij-35 and 7.5% DSMO. Reactions are initiated by addition of 10 μl of 600 nM QSY7-APPswe-Eu substrate (200 nM final) to give a final reaction volume of 30 in a 384 well Nunc HTRF plate. The reactions are incubated at 30° C. for 1.5 hours. The 620 nm fluorescence is then read on a Rubystar HTRF plate reader (BMG Labtechnologies) using a 50 millisecond delay followed by a 400 millisecond acquisition time window.
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=N)N[C@](C)(c2sc(-c3cccc(-c4nc(C5CC5)no4)c3)cc2Cl)CS1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3944146
- Molecule type: Small molecule
- Molecular weight: 478
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.18
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 419; units nM; pChEMBL 6.38; comment 422388

## Query Molecule B
- Canonical SMILES: CN1C(=N)N[C@](C)(c2sc3c(-c4ccc(-n5cccn5)cc4F)nccc3c2Cl)CS1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3940987
- Molecule type: Small molecule
- Molecular weight: 505
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.97
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidiabetic activity in kk/Ay mouse assessed as reduction in plasma triglyceride level at 3 mg/kg, po once daily for week by Triglyceride E-test
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCc1cc(NC[C@@H](O)CO)nc(-c2cc(F)c(Cl)cc2F)n1
- Properties:
- ChEMBL ID: CHEMBL2069560
- Molecule type: Small molecule
- Molecular weight: 343.76
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.27
- LogP: 2.4
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## 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: CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1715
- Preferred name: PIOGLITAZONE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.91
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 3.58
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in LPS-induced mouse RAW264.7 cells assessed as reduction in NO generation by measuring NO level at 10 ug/ml measured after 18 hrs by Griess method
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1CCN(CC(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4546370
- Molecule type: Unknown
- Molecular weight: 407.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.94
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.72

## 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: O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4454824
- Molecule type: Unknown
- Molecular weight: 453.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 139.91
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harboring EGFR vIII mutant assessed as inhibition of cell growth incubated for 72 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1229592
- Molecule type: Small molecule
- Molecular weight: 494.98
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 91.85
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 157; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL180022
- Preferred name: NERATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 557.05
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.4
- LogP: 5.93
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 1 at pH 7.5 by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(CCO)cc1
- Properties:
- ChEMBL ID: CHEMBL6784
- Molecule type: Small molecule
- Molecular weight: 201.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.39
- LogP: -0.13
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11 cells assessed as reduction in cell viability after 72 hrs by WST1 assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1C(C2=C(N3CC3)C(=O)c3ccccc3C2=O)=C(N2CC2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3884262
- Molecule type: Small molecule
- Molecular weight: 396.4
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.3
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1050; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: CN(C)C1=C(C2=C(N(C)C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL3883649
- Molecule type: Small molecule
- Molecular weight: 400.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.76
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human VPAC2 expressed in CHO Flp-in cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Vasoactive intestinal polypeptide receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3102926
- Molecule type: Protein
- Molecular weight: 3546.1
- Heavy atoms: 251
- Hydrogen bond donors: 54
- Hydrogen bond acceptors: 50
- TPSA: 1532.12
- LogP: -14.19
- Rotatable bonds: 124
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.37; units nM; pChEMBL 8.86

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(C)CCCC/C=C\CCCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3102931
- Molecule type: Unknown
- Molecular weight: 3531.09
- Heavy atoms: 250
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 49
- TPSA: 1506.1
- LogP: -13.3
- Rotatable bonds: 106
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 9.48