jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Phytotoxicity against Lactuca sativa (lettuce) assessed as growth inhibition of root length at 1 to 5 uM measured 5 days post treatment
- Assay organism: Lactuca sativa
- Target name: Lactuca sativa
- Target type: ORGANISM
- Target organism: Lactuca sativa

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)ON1C(=O)COc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL2228073
- Preferred name: 6-Cl-4-Val-D-DIBOA
- Molecule type: Small molecule
- Molecular weight: 283.71
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 2.71
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.85

## 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: CCCON1C(=O)COc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL2228072
- Preferred name: 6-Cl-4-Pr-D-DIBOA
- Molecule type: Small molecule
- Molecular weight: 241.67
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of apoptosis in human SNU398 cells assessed as caspase-3 activation
- Assay organism: Homo sapiens
- Assay cell type: SNU-398
- Target name: SNU-398
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3CC)cc1
- Properties:
- ChEMBL ID: CHEMBL401871
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.81
- LogP: 5.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(Nc2c3cccc(C)c3nc3c2c(C)nn3C)cc1
- Properties:
- ChEMBL ID: CHEMBL253290
- Molecule type: Small molecule
- Molecular weight: 344.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.81
- LogP: 4.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus at 50 ug/mL
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3087770
- Molecule type: Small molecule
- Molecular weight: 482.84
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 8.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.32

## 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(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](N(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3087771
- Molecule type: Small molecule
- Molecular weight: 498.84
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 7.03
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4D
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1801152
- Molecule type: Small molecule
- Molecular weight: 481.55
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.29
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: O=C(NCC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1801156
- Molecule type: Small molecule
- Molecular weight: 479.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.29
- LogP: 4.38
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 9.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Target name: Importin subunit alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
- Properties:
- ChEMBL ID: CHEMBL1570435
- Molecule type: Small molecule
- Molecular weight: 489.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.94
- LogP: 2.52
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.29

## 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 AC50; relation =; value 135300; units nM; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1NC(=O)C1C(=O)c2sccc2N(C)S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1729272
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.55
- LogP: 2.33
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi epimastigote Dm28c strain assessed as parasite growth inhibition
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2Br)s1
- Properties:
- ChEMBL ID: CHEMBL2402763
- Molecule type: Small molecule
- Molecular weight: 377.25
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: 1.13
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3980; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2402771
- Molecule type: Small molecule
- Molecular weight: 387.23
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 89.26
- LogP: 2.42
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NaV1.2 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
- Assay organism: Homo sapiens
- Target name: Sodium channel protein type 2 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2325014
- Preferred name: PF-05089771
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 500.36
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.99
- LogP: 5.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 119; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
- Properties:
- ChEMBL ID: CHEMBL2324748
- Preferred name: PF-05150122
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 541.06
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.14
- LogP: 5
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CD1 mouse at 50 mg/kg, po measured after 4 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4455716
- Molecule type: Unknown
- Molecular weight: 454.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.89
- LogP: 3.3
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CN1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2237789
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.89
- LogP: 1.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AChE from rat cortex by Ellman's method
- Assay organism: Rattus norvegicus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
- Properties:
- ChEMBL ID: CHEMBL779
- Preferred name: TADALAFIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 389.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.87
- LogP: 2.21
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26159; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4435044
- Molecule type: Unknown
- Molecular weight: 576.7
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.11
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Nitric Oxide Synthase, Neuronal (nNOS) radioligand binding (ligand: [3H]L-Arginine)
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebellum
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL991
- Preferred name: STAVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 224.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -0.71
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: CCOc1ccc(NC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL16073
- Preferred name: PHENACETIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.04
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CCCC1
- Properties:
- ChEMBL ID: CHEMBL4646600
- Molecule type: Unknown
- Molecular weight: 609.72
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 144.45
- LogP: 3.23
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 484; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: COC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CCCC1
- Properties:
- ChEMBL ID: CHEMBL4647359
- Molecule type: Unknown
- Molecular weight: 609.72
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 144.45
- LogP: 3.23
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation at human mGlu2 receptor W773A mutant expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
- Properties:
- ChEMBL ID: CHEMBL3337527
- Preferred name: JNJ-40411813
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 344.89
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.24
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2570; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3926416
- Molecule type: Small molecule
- Molecular weight: 451.44
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.67
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of Nrf2/ARE in rat PC12 cells assessed as HO-1 protein induction at 10 uM after 5 hrs pretreated with JNK inhibitor SP600125 for 1 hr before compound addition by Western blot analysis
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: Nuclear factor erythroid 2-related factor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N
- Properties:
- ChEMBL ID: CHEMBL34704
- Molecule type: Small molecule
- Molecular weight: 380.5
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 151.66
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL10
- Preferred name: SB-203580
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.63
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sheep COX2 by spectrophotometry
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1243100
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18800; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1240923
- Molecule type: Small molecule
- Molecular weight: 278.3
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.21
- LogP: 2.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in OVX-induced bone loss C57BL/6 mouse model assessed as change in body weight at 10 mg/kg, po for 6 weeks
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1CSc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5080884
- Molecule type: Unknown
- Molecular weight: 453.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.19
- LogP: 6.67
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1COc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5080057
- Molecule type: Unknown
- Molecular weight: 437.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 5.95
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1