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: Antiviral activity against parainfluenza virus 3 assessed as effect on virus-induced cytopathogenicity by MTS assay
- Assay organism: Human respirovirus 3
- Target name: Human respirovirus 3
- Target type: ORGANISM
- Target organism: Human respirovirus 3

## Reference Molecule A
- Canonical SMILES: CN(C)C12CC3(C)CC1CC3(C)C2
- Properties:
- ChEMBL ID: CHEMBL501363
- Molecule type: Small molecule
- Molecular weight: 179.31
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.52
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.6

## 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: CN(C)C12CC3CC(CC1C3)C2
- Properties:
- ChEMBL ID: CHEMBL460760
- Molecule type: Small molecule
- Molecular weight: 165.28
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.13
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC 10231 at 128-0.01 ug/ml spectroscopy analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL198053
- Molecule type: Small molecule
- Molecular weight: 276.46
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.78
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.67

## 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: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1288409
- Molecule type: Small molecule
- Molecular weight: 604.83
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 127.2
- LogP: 7.27
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of [3H]L-quinuclidinyl benzilate ([3H]-l-QNB) to muscarinic acetylcholine receptor of subiculum region of forebrain
- Assay organism: Rattus norvegicus
- Target name: Muscarinic acetylcholine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL9967
- Preferred name: PIRENZEPINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.78
- LogP: 1.56
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL17045
- Preferred name: OTENZEPAD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 421.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.78
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum D6 by hypoxanthine uptake
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL416956
- Preferred name: MEFLOQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 378.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL519668
- Molecule type: Small molecule
- Molecular weight: 407.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.14
- LogP: 3.72
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDGFRbeta: Biochemical PDGFRβ kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 ug of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 uL reaction volumes containing 36 uM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain PDGFR-b protein (Millipore). Following a 60 minute incubation at 30° C., the reactions were washed 2 mls per well PBS-T. 100 ul of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate diluted 1:10,000 in PBS-T was added to the wells for 30 minutes. Following a 2 mls per well wash with PBS-Tween-20, 100 ul of 0-Phenylenediamine Dihydrochloride in phosphate-citrate buffer, containing urea hydrogen peroxide, was added to the wells for 7-10 minutes as a colorimetric substrate for the peroxidase.
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cccc(NC(=O)c2cccc(N3CCc4c(cnc5ccccc45)C3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3911073
- Molecule type: Small molecule
- Molecular weight: 407.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 5.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58; units nM; pChEMBL 7.24; comment 364637

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(N2CCc3c(cnc4ccccc34)C2)c1
- Properties:
- ChEMBL ID: CHEMBL3937330
- Molecule type: Small molecule
- Molecular weight: 447.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 6.07
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]epibatidine from Aplysia californica AchBP I118M, M116L mutant expressed in HEK293S cells by scintillation proximity assay
- Assay organism: Aplysia californica
- Assay cell type: HEK293S
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#C/N=c1\sccn1Cc1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL95352
- Preferred name: THIACLOPRID OLEFIN
- Molecule type: Small molecule
- Molecular weight: 250.71
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.97
- LogP: 2.03
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 299; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=Nc1cc(C2CC3CCC2N3)cnc1Cl
- Properties:
- ChEMBL ID: CHEMBL55716
- Preferred name: AZIDOEPIBATIDINE
- Molecule type: Small molecule
- Molecular weight: 249.7
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.68
- LogP: 3.28
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of human factor-11a-mediated S-2366 hydrolysis assessed as change in IC50 preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of unfractionated heparin
- Assay organism: Homo sapiens
- Target name: Coagulation factor XI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OCC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2396787
- Molecule type: Small molecule
- Molecular weight: 862.79
- Heavy atoms: 60
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 18
- TPSA: 230.9
- LogP: 4.18
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.04

## 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: CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OCC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL3262555
- Molecule type: Small molecule
- Molecular weight: 614.56
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 173
- LogP: 1.67
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to VHL/BCL-2 in human RS4-11 cells assessed as ternary complex formation at up to 300 nM measured after 12 hrs in presence of VHL-032 by immunoprecipitation assay
- Assay organism: Homo sapiens
- Assay cell type: RS4-11
- Target name: von Hippel-Lindau disease tumor suppressor/Apoptosis regulator Bcl-2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5077514
- Molecule type: Unknown
- Molecular weight: 1600.47
- Heavy atoms: 109
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 269.09
- LogP: 12.85
- Rotatable bonds: 33
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5092688
- Molecule type: Unknown
- Molecular weight: 1600.47
- Heavy atoms: 109
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 269.09
- LogP: 12.85
- Rotatable bonds: 33
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
- Assay organism: Bos taurus
- Assay tissue: Adrenal cortex
- Target name: cGMP-dependent 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)c2c(nc(-c3ccccc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
- Properties:
- ChEMBL ID: CHEMBL304161
- Molecule type: Small molecule
- Molecular weight: 411.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.73
- LogP: 4.17
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
- Properties:
- ChEMBL ID: CHEMBL278644
- Molecule type: Small molecule
- Molecular weight: 245.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.59
- LogP: 0.9
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Maximum contractile response of thoracic aorta in albino Wistar rat after 30 min
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL387916
- Molecule type: Protein
- Molecular weight: 1047.23
- Heavy atoms: 73
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 366.36
- LogP: -0.03
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.06

## 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)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL375241
- Molecule type: Protein
- Molecular weight: 1075.28
- Heavy atoms: 75
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 366.36
- LogP: 0.75
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.06

## 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: Inhibition of BACE1 by fluorescence assay
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)N(CCc1ccccc1)C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1278097
- Molecule type: Small molecule
- Molecular weight: 569.77
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.09
- LogP: 4.69
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1277921
- Molecule type: Small molecule
- Molecular weight: 590.19
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.09
- LogP: 5.3
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
- Assay organism: Cavia porcellus
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2nc(/C=C/c3ccc(OC)c(OC)c3)[nH]c2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL27496
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.14
- LogP: 2.89
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL306313
- Molecule type: Small molecule
- Molecular weight: 442.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.51
- LogP: 2.91
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Rice stripe virus
- Target type: ORGANISM
- Target organism: Tenuivirus oryzaclavatae

## Reference Molecule A
- Canonical SMILES: COP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]1C[C@H]2C[C@@]2(n2ccc(N)nc2=O)O1
- Properties:
- ChEMBL ID: CHEMBL4466009
- Molecule type: Unknown
- Molecular weight: 430.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 144
- LogP: 0.99
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.43

## 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: COP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]1C[C@H]2C[C@@]2(n2ccc(=O)[nH]c2=O)O1
- Properties:
- ChEMBL ID: CHEMBL4450954
- Molecule type: Unknown
- Molecular weight: 431.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.95
- LogP: 0.7
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa/Fucci cells at 5 uM
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@@]12C[C@H]3C(=O)O[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C=O)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4237650
- Molecule type: Small molecule
- Molecular weight: 396.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.92
- LogP: 3.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## 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)=CC[C@@]12C[C@H]3C(=O)O[C@@H](CC(C)C)C(=O)N3[C@@H]1Nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4248926
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0