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: Antagonist activity at human FP receptor expressed in HEK293 cells assessed as ERK1/2 activation at 1 uM after 30 mins by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Prostaglandin F2-alpha receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCCN1C(=O)N(Cc1ccccc1)NC(=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1910332
- Molecule type: Small molecule
- Molecular weight: 690.8
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 161.04
- LogP: 3.67
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.15

## 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: C#CCN(NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1910331
- Molecule type: Small molecule
- Molecular weight: 638.73
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 161.04
- LogP: 2.1
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of bovine pancreatic alpha-chymotrypsin
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2370171
- Molecule type: Protein
- Molecular weight: 788.9
- Heavy atoms: 56
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 266.71
- LogP: 0.62
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2370192
- Molecule type: Protein
- Molecular weight: 800.78
- Heavy atoms: 55
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 257.48
- LogP: 0.64
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-diprenorphine from KOR receptor (unknown origin) assessed as inhibition constant in presence of D-Ala-N-MePhe-Gly-ol-enkephalin and D-Ala-DLeu-enkephalin
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5280329
- Molecular weight: 298.47
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCNc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5289807
- Molecular weight: 320.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 4.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus double stranded DNA at 10 uM by spectrofluorimetric method
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccc(Br)cc34)cc3c2[nH]c2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4163566
- Molecule type: Small molecule
- Molecular weight: 581.52
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 60.26
- LogP: 9.6
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.19

## 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: Fc1ccc(-c2nc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)cc3c2[nH]c2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4172005
- Molecule type: Small molecule
- Molecular weight: 506.58
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 60.26
- LogP: 8.66
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human opioid gamma receptor expressed in CHO cells assessed as inhibition of DAGO-stimulated [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL80
- Preferred name: NALOXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 327.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.3
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL895
- Preferred name: NALBUPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.45
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 73.16
- LogP: 1.71
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration required for the Src dependent cell proliferation using Src-transformed fibroblasts
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(CCO)CC5)cc4)ccc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL102727
- Molecule type: Small molecule
- Molecular weight: 562.5
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 84.65
- LogP: 5.94
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ccc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL317821
- Molecule type: Small molecule
- Molecular weight: 532.48
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 64.42
- LogP: 6.58
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production at 8.8 to 70 uM prestimulated with LPS and 2 hrs later incubated with compound by Griess reagent based assay
- 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: C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCCN1C[C@H](O)C[C@H]1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL5201854
- Molecular weight: 553.87
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 7.81
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.27

## 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)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCCO)[C@H](C(=C)C)CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5207835
- Molecular weight: 426.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against trypomastigote form of drug-sensitive Trypanosoma brucei assessed as inhibition of parasite growth after 4 days using alamar blue/resazurin staining by fluorimetric method
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2C3N(c4ccc(Cl)cc4)N=C(C(=O)OCC)N3c3ccccc3N12
- Properties:
- ChEMBL ID: CHEMBL1939607
- Molecule type: Small molecule
- Molecular weight: 579.44
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 90.28
- LogP: 5.07
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64000; units nM; pChEMBL 4.19
- type IC50; relation =; value 2010; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: C[C@]12[C@@H]3N(c4ccccc4)N=C(C(=O)c4ccccc4)N3c3ccccc3N1C(C(=O)c1ccccc1)=NN2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1939614
- Molecule type: Small molecule
- Molecular weight: 588.67
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 71.82
- LogP: 6.79
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: K
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant His6-tagged USP7 catalytic domain (unknown origin) assessed as association constant using Ub-AMC as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N/N=C/NCc1ccc(OC(=O)Oc2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4534969
- Molecule type: Unknown
- Molecular weight: 335.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.19

## 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 K; comment Not Active

## Query Molecule B
- Canonical SMILES: NCc1ccc(OC(=O)Oc2cccc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4543163
- Molecule type: Unknown
- Molecular weight: 293.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.55
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasorelaxant activity against depolarization-induced carotid artery constriction in white rabbit
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Artery
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)CC/C=C(\C)CCC/C(C)=C/C(=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL482382
- Molecule type: Small molecule
- Molecular weight: 278.44
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 5.03
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13700; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: CC(=O)CC/C=C(\C)CCC/C(C)=C\C(=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL446249
- Molecule type: Small molecule
- Molecular weight: 278.44
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 5.03
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 22Rv1 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CWR22R
- Target name: CWR22R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Cn1c2ccccc2c2ccnc(CNCCCN(C)C)c21.Cl
- Properties:
- ChEMBL ID: CHEMBL1831001
- Molecule type: Small molecule
- Molecular weight: 374.96
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.09
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17900; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of DHT-induced FKBP5 mRNA expression in human LNCaP cells at 10 nM incubated for 48 hrs by quantitative PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Cc1ccccc1)Nc1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5090685
- Molecule type: Unknown
- Molecular weight: 353.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## 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=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5074175
- Molecule type: Unknown
- Molecular weight: 339.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus (A/California/04/2009(H1N1)) infected in MDCK cells assessed as virus yeild reduction preincubated with virus at 37 degC for 1 hr followed by viral infection for 1 hr measured after 3 days by crystal violet staining based plaque assay
- Assay organism: Influenza A virus (A/California/04/2009(H1N1))
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4103589
- Molecule type: Small molecule
- Molecular weight: 324.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.73
- LogP: 5.2
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## 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=C(Nc1ccccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12)c1ccc(B(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4091311
- Molecule type: Small molecule
- Molecular weight: 472.31
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 110.27
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonistic activity against Ionotropic glutamate receptor kainate at the concentration of 500 uM; ns = not significant
- Target name: Glutamate receptor ionotropic, kainate
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@]1(C(=O)O)C[C@@H](CCCP(=O)(O)O)C1.N[C@]1(C(=O)O)C[C@H](CCCP(=O)(O)O)C1
- Properties:
- ChEMBL ID: CHEMBL1794827
- Molecule type: Small molecule
- Molecular weight: 474.38
- Heavy atoms: 30
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 241.7
- LogP: 0.27
- Rotatable bonds: 10
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.2

## 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: N[C@]1(C(=O)O)C[C@H](CC(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL1169507
- Molecule type: Small molecule
- Molecular weight: 173.17
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.35
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against Colletotrichum fragariae assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay
- Assay organism: Colletotrichum fragariae
- Target name: Colletotrichum fragariae
- Target type: ORGANISM
- Target organism: Colletotrichum fragariae

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL465240
- Molecule type: Small molecule
- Molecular weight: 294.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 5.06
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91000; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL388676
- Preferred name: CAPTAN
- Molecule type: Small molecule
- Molecular weight: 300.59
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 2.91
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.8