jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of guinea pig liver transglutaminase 2 using 5-(biotinamido)pentylamine as substrate by enzyme linked sorbent assay
- Assay organism: Cavia porcellus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[S+](C)CC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL472046
- Molecule type: Small molecule
- Molecular weight: 517.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.01
- LogP: -1.41
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL488584
- Molecule type: Small molecule
- Molecular weight: 535.41
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 159.1
- LogP: -2.44
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Breast cancer type 1 susceptibility protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1784703
- Molecule type: Protein
- Molecular weight: 569.55
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 217.46
- LogP: -1.05
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1784776
- Molecule type: Protein
- Molecular weight: 583.58
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 217.46
- LogP: -0.66
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimigratory activity against human PC-3 cells at 20 uM up to 72 hrs by by xCELLigence based RTCA analysis
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4798763
- Molecule type: Unknown
- Molecular weight: 319.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.24
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.62

## 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: Cn1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL1331625
- Molecule type: Small molecule
- Molecular weight: 291.33
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.24
- LogP: 1.56
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at TLR4 in human THP1 cells harboring human TRAF6 assessed as inhibition of LPS-stimulated IL-6 level at 10 uM by bead based immunoassay
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](OC(=O)c1ccccc1O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL4071705
- Molecule type: Small molecule
- Molecular weight: 632.75
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 153.75
- LogP: 4.46
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.18

## 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: CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc(O)cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)CCl)CC3=CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL4068115
- Molecule type: Small molecule
- Molecular weight: 577.07
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 150.59
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Small ribosomal subunit protein eS10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 42.48; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transmembrane prolyl 4-hydroxylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C([N-]S(=O)(=O)c1cc(Br)c(Br)s1)c1ccc(C(=O)[O-])nc1.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1744255
- Molecule type: Small molecule
- Molecular weight: 514.08
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 118.33
- LogP: -4.06
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8500; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(C(=O)O)nc1)NS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL354853
- Molecule type: Small molecule
- Molecular weight: 320.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.43
- LogP: 0.83
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human SKOV3 cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)C(c2cccs2)C1
- Properties:
- ChEMBL ID: CHEMBL2324792
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 89.18
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(c2ccc(C)o2)C1
- Properties:
- ChEMBL ID: CHEMBL2324809
- Molecule type: Small molecule
- Molecular weight: 479.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.34
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: c-Src and Syk Enzyme Inhibition: The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that described hereinabove. The relevant enzyme (3000 ng/mL or 2000 ng/mL respectively, 2.5 μL) is incubated with the test compound (either 1 μg/mL, 0.1 μg/mL, 0.01 μg/mL, or 0 μg/mL, 2.5 μL each) for 2 hr at RT. The FRET peptides (8 μM, 2.5 μL), and appropriate ATP solutions (2.5 μL, 800 μM for c-Src, and 60 μM ATP for Syk) are then added to the enzymes/compound mixtures and the mixture incubated for 1 hr. Development reagent (protease, 5 μL) is added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific).
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)COP(=O)(O)O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CC[S+]([O-])CC1
- Properties:
- ChEMBL ID: CHEMBL5896212
- Molecular weight: 903.95
- Heavy atoms: 63
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 245
- LogP: 6.57
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 393; units nM; pChEMBL 6.41; comment 571637

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CC[S+]([O-])CC1
- Properties:
- ChEMBL ID: CHEMBL5776896
- Molecular weight: 844.03
- Heavy atoms: 59
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 195.31
- LogP: 6.9
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SH-SY5Y cells assessed as cell growth inhibition incubated for 72 hrs by MTT assay
- 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: C[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)COC(=O)c1ccccc1N(CCCl)CCCl
- Properties:
- ChEMBL ID: CHEMBL5276230
- Molecular weight: 528.47
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 66.46
- LogP: 5.13
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22100; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Noncompetitive inhibition of IGF1R after 30 mins by chemiluminescence ELISA in presence of 25 uM ATP
- Target name: Insulin-like growth factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL1094195
- Molecule type: Small molecule
- Molecular weight: 567.05
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.41
- LogP: 7.63
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1070; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL1098120
- Molecule type: Small molecule
- Molecular weight: 505.1
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.41
- LogP: 6.62
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MOR Y210A mutant (unknown origin) expressed in CHO cells after 15 mins by Ca2+ mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL19019
- Preferred name: NALTREXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.95; units nM; pChEMBL 9.02

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
- Properties:
- ChEMBL ID: CHEMBL522201
- Molecule type: Small molecule
- Molecular weight: 497.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.92
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 11632 at 160 uM/ml after 24 hrs by kirby-bauer method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)NC(=O)NC2c2ccccc2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2019058
- Molecule type: Small molecule
- Molecular weight: 514.53
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 137.35
- LogP: 4.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Swiss albino mouse assessed as protection against maximal electric shock-induced tonic-clonic seizures at 30 mg/kg, ip measured after 0.5 hrs relative to control
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(O)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2326547
- Molecule type: Small molecule
- Molecular weight: 193.25
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 1.07
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## 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: CCCCNC(=O)C(C)(C)O
- Properties:
- ChEMBL ID: CHEMBL2326549
- Molecule type: Small molecule
- Molecular weight: 159.23
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 0.67
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human V2 receptor expressed in HEK293FT cells assessed as stimulation of calcium release by Aequorin based assay
- Assay organism: Homo sapiens
- Target name: Vasopressin V2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
- Properties:
- ChEMBL ID: CHEMBL4204210
- Molecule type: Small molecule
- Molecular weight: 531.69
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.74
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL395429
- Preferred name: OXYTOCIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1007.21
- Heavy atoms: 69
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 399.53
- LogP: -3.61
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug release
- Label type: binary
- Binary semantics: stable
- Assay description: Lysozyme-conjugated prodrugs: in vitro stability in buffered plasma at pH 7.4
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL443
- Preferred name: SULFAMETHOXAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.22
- LogP: 1.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.8

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug release; comment Stable

## Query Molecule B
- Canonical SMILES: COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL154
- Preferred name: NAPROXEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 230.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1