jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-substance P from human NK1 receptor transfected in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3609616
- Molecule type: Protein
- Molecular weight: 868.83
- Heavy atoms: 62
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 204.74
- LogP: 4.6
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.12; units nM; pChEMBL 9.92

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3608937
- Molecule type: Small molecule
- Molecular weight: 939.91
- Heavy atoms: 67
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 233.84
- LogP: 4.11
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 10.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human dopamine D3 receptor expressed in AtT cells assessed as stimulation of [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: AtT
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL59
- Preferred name: DOPAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.18
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 0.6
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8.53; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1CCc2c(O)cccc2C1
- Properties:
- ChEMBL ID: CHEMBL273273
- Preferred name: 5-OH-DPAT
- Molecule type: Small molecule
- Molecular weight: 247.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 9.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NorA in Staphylococcus aureus K2378 overexpressing NorA assessed as ethidium bromide uptake at 3 uM by fluorescence assay
- Assay organism: Staphylococcus aureus
- Target name: Quinolone resistance protein NorA
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(Cc3ccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1630218
- Molecule type: Small molecule
- Molecular weight: 622.08
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.73
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.17

## 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: COc1ccc2c(Cc3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1630217
- Molecule type: Small molecule
- Molecular weight: 622.08
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.73
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of necrosis in human SW1222 cells xenografted in SCID mouse at 0.23 mmol/kg administered as single dose measured after 24 hrs by hematoxylin/eosin staining-based microscopic method
- Assay organism: Homo sapiens
- Assay cell type: SW1222
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2[nH]ncc2-c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3961779
- Molecule type: Small molecule
- Molecular weight: 356.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.83
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- 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: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL289351
- Preferred name: FOSBRETABULIN DISODIUM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 440.3
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.34
- LogP: -3.89
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 20S proteosome beta 5 purified from human HCT116 cells using Suc-LLVY-AMC as substrate incubated for 30 to 120 mins by fluorimetry
- Assay organism: Homo sapiens
- Target name: Proteasome Macropain subunit MB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4585003
- Molecule type: Unknown
- Molecular weight: 547.65
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 136.99
- LogP: 3.44
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70450; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4449972
- Molecule type: Unknown
- Molecular weight: 626.77
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 142.7
- LogP: 4.41
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of thrombin with benzoyl-Phe-Val-arginine- p-nitroanilide as substrate; Not significantly active
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
- Properties:
- ChEMBL ID: CHEMBL2373051
- Molecule type: Protein
- Molecular weight: 398.55
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 130.39
- LogP: 0.88
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.25

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
- Properties:
- ChEMBL ID: CHEMBL2373052
- Molecule type: Protein
- Molecular weight: 432.57
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 130.39
- LogP: 1.08
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in mouse microsomes
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc(Nc2ccc3cn[nH]c3c2)n1
- Properties:
- ChEMBL ID: CHEMBL4205977
- Molecule type: Small molecule
- Molecular weight: 476.58
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.59
- LogP: 6.62
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2nccc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4211270
- Molecule type: Small molecule
- Molecular weight: 526.64
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.6
- LogP: 6.77
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADAMTS5
- Assay organism: Homo sapiens
- Target name: A disintegrin and metalloproteinase with thrombospondin motifs 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(Oc2cccc(/C=C3/SC(=O)NC3=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL397937
- Molecule type: Small molecule
- Molecular weight: 353.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 5.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.78

## 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: O=C1NC(=S)S/C1=C/c1cccc(Oc2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL230619
- Molecule type: Small molecule
- Molecular weight: 347.85
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.33
- LogP: 4.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
- Assay cell type: HepG2
- Target name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL2368199
- Preferred name: GLENVASTATIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 431.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 5.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL2368197
- Molecule type: Small molecule
- Molecular weight: 411.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human DU145 cells assessed as inhibition of cell growth after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cl.N=C(N)SCc1ccc2c(c1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3780653
- Molecule type: Small molecule
- Molecular weight: 332.81
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.01
- LogP: 3.01
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29800; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)[Se]Cc1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL3780185
- Molecule type: Small molecule
- Molecular weight: 300.65
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.76
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Glutathione reactivity assessed as GSH adduct formation
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6ccccc6)C[C@@H]54)no3)c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL5079912
- Molecule type: Unknown
- Molecular weight: 386.42
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 91.63
- LogP: 2.38
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5CN(c6cccc(Cl)c6)C[C@@H]54)no3)c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL4870870
- Molecule type: Unknown
- Molecular weight: 423.86
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.87
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
- Assay organism: Leishmania major
- Target name: Farnesyl pyrophosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: O=P([O-])(O)C(O)(C[n+]1cccc2cc(Cl)ccc21)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL193131
- Molecule type: Small molecule
- Molecular weight: 367.62
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 142
- LogP: 0.15
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: NCCC(O)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL834
- Preferred name: PAMIDRONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 235.07
- Heavy atoms: 13
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 161.31
- LogP: -1.66
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: P2Y purinoceptor 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4750327
- Molecule type: Unknown
- Molecular weight: 375.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.34
- LogP: 4.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## 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: Cc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4762760
- Molecule type: Unknown
- Molecular weight: 375.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.34
- LogP: 4.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Flavodoxin
- Target type: SINGLE PROTEIN
- Target organism: Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori)

## Reference Molecule A
- Canonical SMILES: COc1ccc(CSc2ccc(N)c3nonc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2409292
- Molecule type: Small molecule
- Molecular weight: 287.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.17
- LogP: 3.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.59

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2(C)SCc3cc(C)c(C)cc3CS2)cc1
- Properties:
- ChEMBL ID: CHEMBL2409282
- Molecule type: Small molecule
- Molecular weight: 330.52
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.23
- LogP: 5.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse NIH/3T3 cells after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1928491
- Molecule type: Small molecule
- Molecular weight: 264.67
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 90.63
- LogP: 1.99
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10300; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1928489
- Molecule type: Small molecule
- Molecular weight: 341.15
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 102.15
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.96