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: Antibacterial activity against Staphylococcus aureus at 100 ug/ml after 48 hrs by tube dilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL462165
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.12
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## 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: O=S(=O)(n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL470111
- Molecule type: Small molecule
- Molecular weight: 426.42
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 4.8
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
- Properties:
- ChEMBL ID: CHEMBL74355
- Preferred name: VOLINANSERIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 373.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: Fc1ccc(CCN2CCC3(CCc4c(F)cccc4O3)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL147164
- Molecule type: Small molecule
- Molecular weight: 361.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.51
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LNCaP C4-2B cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP C4-2B
- Target name: LNCaP C4-2B
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C1=C(CO)C(=O)O[C@]14O[C@@H]4[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL1992827
- Molecule type: Small molecule
- Molecular weight: 346.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.59
- LogP: 2.32
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C1=C(CO)C(=O)OC1=C[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL1988221
- Molecule type: Small molecule
- Molecular weight: 330.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 3.11
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Prazosin from alpha1 adrenergic receptor in Wistar rat cerebral cortex membrane by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1OCCNC[C@H](O)COc1c(OC)ccc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL573951
- Molecule type: Small molecule
- Molecular weight: 386.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 84.97
- LogP: 2.59
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11.3; units nM; pChEMBL 7.95

## Query Molecule B
- Canonical SMILES: COc1ccccc1OCCNCC(O)COc1cccc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL477465
- Molecule type: Small molecule
- Molecular weight: 356.42
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 75.74
- LogP: 2.58
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse S180 cells allografted in mouse assessed as tumor growth inhibition at 50 mg/kg, ip qd for 8 days
- Assay organism: Mus musculus
- Assay cell type: CCRF S-180
- Target name: CCRF S-180
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3250415
- Molecule type: Small molecule
- Molecular weight: 296.69
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 138.73
- LogP: -5.71
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.34

## 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 TGI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N2
- Properties:
- ChEMBL ID: CHEMBL3250419
- Molecule type: Small molecule
- Molecular weight: 243.19
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.61
- LogP: -1.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of AKT1 Thr308 phosphorylation expressed in IGF1-stimulated HEK293 cells treated 20 mins before IGF1 stimulation by immunoblotting
- Assay cell type: HEK293
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)n1nc(Cc2cccc(I)c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1254115
- Molecule type: Small molecule
- Molecular weight: 407.26
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 3.36
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## 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: CCCc1cc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc2c(C)n[nH]c12
- Properties:
- ChEMBL ID: CHEMBL1254114
- Molecule type: Small molecule
- Molecular weight: 439.56
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.61
- LogP: 5.32
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]WIN-55212-2 from human recombinant cannabinoid CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL470846
- Molecule type: Small molecule
- Molecular weight: 566.88
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.84
- LogP: 8.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 738; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)Nc2ccccn2)o1
- Properties:
- ChEMBL ID: CHEMBL469765
- Molecule type: Small molecule
- Molecular weight: 567.86
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.73
- LogP: 7.49
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: IMAP Assay: Activated ERK2 activity was determined in the IMAP assay format.
- Assay organism: Mus musculus
- Target name: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL3645236
- Molecule type: Small molecule
- Molecular weight: 649.7
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.34
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7; comment 221058

## Query Molecule B
- Canonical SMILES: COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C5CC5)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL3645227
- Molecule type: Small molecule
- Molecular weight: 668.8
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 129.23
- LogP: 5.55
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)OCC(O)CN1CCN(CC(O)COc2ccc3c(c2)OCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL1388716
- Molecule type: Small molecule
- Molecular weight: 396.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 83.86
- LogP: 0.56
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 62684; units nM; pChEMBL 4.2; comment active

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1438105
- Molecule type: Small molecule
- Molecular weight: 406.87
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.73
- LogP: 3.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Salmonella Typhimurium TA100 at 5000 ng/plate after 48 hrs by Ames assay
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL454514
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 2.5
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## 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: CC/C=C/C=C/C=C/C=C/C=C/OCC(O)CO
- Properties:
- ChEMBL ID: CHEMBL486102
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 2.5
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Heme oxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#Cc1nccn1C(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL1762516
- Molecule type: Small molecule
- Molecular weight: 565.76
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 92.82
- LogP: 6.72
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.35

## 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: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1093059
- Preferred name: BARDOXOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 491.67
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 95.23
- LogP: 6.29
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transcriptional activation by human PPAR delta
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)coc12
- Properties:
- ChEMBL ID: CHEMBL23670
- Molecule type: Small molecule
- Molecular weight: 447
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 6.79
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(C)=O)c1O
- Properties:
- ChEMBL ID: CHEMBL23881
- Molecule type: Small molecule
- Molecular weight: 436.96
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.39
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antischistosomal activity against Schistosoma mansoni couples assessed as intestinal dilations and tegument damage at 50 uM measured upto 72 hrs by bright field microscopy
- Assay organism: Schistosoma mansoni
- Target name: Schistosoma mansoni
- Target type: ORGANISM
- Target organism: Schistosoma mansoni

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=S)SCc1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL5422993
- Molecular weight: 264.42
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.03
- LogP: 3.42
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.78

## 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: CCN(CC)C(=S)SCc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5422999
- Molecular weight: 284.41
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.38
- LogP: 3.45
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human H460 cells
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@@H]1C(=O)[C@H](O)C[C@@H](O)[C@]1(C)O)OC
- Properties:
- ChEMBL ID: CHEMBL1669189
- Preferred name: MALYNGAMIDE
- Molecule type: Small molecule
- Molecular weight: 488.07
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.09
- LogP: 3.39
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27300; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2nc(oc2C)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)c2coc1n2
- Properties:
- ChEMBL ID: CHEMBL1669190
- Preferred name: WEWAKAZOLE
- Molecule type: Small molecule
- Molecular weight: 1141.3
- Heavy atoms: 83
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 313.62
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]GABA uptake at GAT2 in mouse astrocytes after 3 mins by scintillation counting analysis
- Assay organism: Mus musculus
- Target name: GABA transporter 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccsc1C(=CCCN(C)C1CCCc2onc(O)c21)c1sccc1C
- Properties:
- ChEMBL ID: CHEMBL1773934
- Molecule type: Small molecule
- Molecular weight: 414.6
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 49.5
- LogP: 5.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C(O)[C@@H]1CCCNC1
- Properties:
- ChEMBL ID: CHEMBL77575
- Preferred name: (R)-NIPECOTIC ACID
- Molecule type: Small molecule
- Molecular weight: 129.16
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 0.07
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5