jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli ATCC 25922
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Cl)c1ccc(/N=c2/sc(-c3ccc(Cl)cc3)cn2Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2436681
- Molecule type: Small molecule
- Molecular weight: 475.42
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.43
- LogP: 6.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.33

## 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: O=C1CN(Cc2ccccc2)/C(=N\c2ccc(S(=O)(=O)Cl)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL2436686
- Molecule type: Small molecule
- Molecular weight: 380.88
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.81
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild-type human ERG expressed in HEK293 cells by whole cell patch clamp method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL17157
- Preferred name: TERFENADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 471.69
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 6.45
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
- Properties:
- ChEMBL ID: CHEMBL1729
- Preferred name: CISAPRIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 465.95
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.05
- LogP: 3.36
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism assessed as hydrolysed metabolite formation at 10 mM incubated for 24 hrs in presence of TCEP by TLC analysis
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=N[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5208810
- Molecular weight: 175.14
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.68
- LogP: -1.26
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=N[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1230883
- Molecule type: Small molecule
- Molecular weight: 175.14
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.68
- LogP: -1.26
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta38 production at 10 nM by electrochemiluminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-APPswe
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL3347434
- Molecule type: Small molecule
- Molecular weight: 443.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.1
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.48

## 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: COc1cc(Nc2nc3n(n2)C(C2CC2)CCN3CC(C)(C)O)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL3347410
- Molecule type: Small molecule
- Molecular weight: 437.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.26
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against pseudotyped FY Enterovirus A71 harboring luciferase reporter gene infected in HEK-293T cells in presence of glutathione by Bright-Glo Luciferase Assay
- Assay organism: Enterovirus A71
- Target name: Enterovirus A71
- Target type: ORGANISM
- Target organism: Enterovirus A71

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C(\C#N)C(=O)N(C)C)C[C@@H]2CCCNC2=O)no1
- Properties:
- ChEMBL ID: CHEMBL4590413
- Molecule type: Unknown
- Molecular weight: 538.58
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 157.43
- LogP: 1.4
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.3

## 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: Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C(\C#N)C(=O)N(C)C(=O)OC(C)(C)C)C[C@@H]2CCCNC2=O)no1
- Properties:
- ChEMBL ID: CHEMBL4445757
- Molecule type: Unknown
- Molecular weight: 624.67
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 183.73
- LogP: 2.71
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human T47D cells assessed as reduction in cell viability incubated for 4 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1onc(-c2ccccc2)c1-c1nc(CSc2nc3ccccc3[nH]2)no1
- Properties:
- ChEMBL ID: CHEMBL4536878
- Molecule type: Unknown
- Molecular weight: 389.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.63
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23800; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)OCC)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL1685055
- Molecule type: Small molecule
- Molecular weight: 495.71
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.25
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KLK7 (unknown origin) expressed in Pichia pastoris X33 using KHLY-pNA substrate by spectrophotometry method
- Assay organism: Homo sapiens
- Target name: Kallikrein-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3623776
- Molecule type: Protein
- Molecular weight: 1452.68
- Heavy atoms: 100
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 22
- TPSA: 589.8
- LogP: -8.81
- Rotatable bonds: 15
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16.8; units nM; pChEMBL 7.78

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3623779
- Molecule type: Protein
- Molecular weight: 1453.63
- Heavy atoms: 100
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 23
- TPSA: 632.89
- LogP: -10.98
- Rotatable bonds: 15
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on rate of cell growth in Candida albicans at > 100 uM
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CCc1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL255150
- Molecule type: Small molecule
- Molecular weight: 220.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 2.83
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.75

## 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: CCCCCCCCCc1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL270615
- Molecule type: Small molecule
- Molecular weight: 196.3
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 2.49
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human SW948 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: SW948
- Target name: SW948
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1
- Properties:
- ChEMBL ID: CHEMBL3349342
- Molecule type: Small molecule
- Molecular weight: 572.34
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.89
- LogP: 3.48
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5460.41; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2363137
- Molecule type: Small molecule
- Molecular weight: 361.21
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.31
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in dog up to 2 mg/kg, sc
- Assay organism: Canis lupus familiaris
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL347228
- Molecule type: Small molecule
- Molecular weight: 181.23
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 1.2
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## 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: CCN(CC)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3245335
- Molecule type: Small molecule
- Molecular weight: 209.29
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against H1N9 Influenza A Neuraminidase.
- Assay organism: Influenza A virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1CO
- Properties:
- ChEMBL ID: CHEMBL57426
- Molecule type: Small molecule
- Molecular weight: 292.3
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 139.74
- LogP: 0.18
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL307262
- Molecule type: Small molecule
- Molecular weight: 309.27
- Heavy atoms: 21
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 176.78
- LogP: -3.87
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against H2O2-induced cytotoxicity in rat PC-12 cells assessed as decrease in LDH activity at 1 to 10 uM preincubated for 2 hrs followed by H2O2 addition and measured after 24 hrs by LDH assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2ccc(OCCCCN3CCCCC3)cc2)coc2cc(OCCCCN3CCCCC3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL4787690
- Molecule type: Unknown
- Molecular weight: 548.72
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.38
- LogP: 6.46
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.25

## 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(CCCCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCN(CC)Cc4ccccc4)cc3o2)cc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4783427
- Molecule type: Unknown
- Molecular weight: 648.84
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.38
- LogP: 8.53
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human poliovirus 2 P712 infected in human HeLa cells assessed as reduction in virus-induced cytopathic effect after 72 hrs by crystal violet staining-based assay
- Assay organism: Poliovirus 2
- Target name: Poliovirus 2
- Target type: ORGANISM
- Target organism: Poliovirus 2

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)CCC/C=C/c2ccc(C3=NCCO3)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL4542831
- Molecule type: Unknown
- Molecular weight: 339.46
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.66
- LogP: 4.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)CCCCSc2ccc(C3=NCCO3)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL4440889
- Molecule type: Unknown
- Molecular weight: 359.52
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 38.66
- LogP: 4.98
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of fibrinogen binding to activated human platelets
- Assay organism: Homo sapiens
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL48510
- Molecule type: Small molecule
- Molecular weight: 490.52
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 223.8
- LogP: -0.3
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL48509
- Molecule type: Small molecule
- Molecular weight: 504.54
- Heavy atoms: 36
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 223.8
- LogP: 0.09
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against serotonin receptor from whole rat brain using [3H]5-HT as radioligand
- Assay organism: Rattus norvegicus
- Target name: Serotonin (5-HT) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN1C[C@@H](CSC)C[C@@H]2Cc3c(O)cccc3C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL330849
- Molecule type: Small molecule
- Molecular weight: 305.49
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 23.47
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.92

## 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: CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
- Properties:
- ChEMBL ID: CHEMBL2218861
- Preferred name: QUINAGOLIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 395.57
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.88
- LogP: 2.14
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.34