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 COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(CC(=O)NCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL3104559
- Molecule type: Small molecule
- Molecular weight: 444.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.4
- LogP: 3.04
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1939668
- Molecule type: Small molecule
- Molecular weight: 458.49
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 117.74
- LogP: 3.15
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Sandfly fever sicilian virus infected in african green monkey Vero cells assessed as inhibition of virus-induced cytopathic effect by MTT assay
- Assay organism: Sandfly fever Sicilian virus
- Assay cell type: Vero
- Target name: Sandfly fever Sicilian virus
- Target type: ORGANISM
- Target organism: Sandfly fever Sicilian virus

## Reference Molecule A
- Canonical SMILES: O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3
- Properties:
- ChEMBL ID: CHEMBL98745
- Preferred name: NARCICLASINE
- Molecule type: Small molecule
- Molecular weight: 307.26
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 128.48
- LogP: -1.29
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.4

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C=C2c3cc4c(cc3C(=O)N[C@H]21)OCO4
- Properties:
- ChEMBL ID: CHEMBL490147
- Preferred name: LYCORICIDINE TRIACETATE
- Molecule type: Small molecule
- Molecular weight: 417.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 126.46
- LogP: 0.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase MARK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4c[nH]c5ccccc45)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL1970903
- Molecule type: Small molecule
- Molecular weight: 397.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.61
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 158.49; units nM; pChEMBL 6.8; comment active

## Query Molecule B
- Canonical SMILES: Cc1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1987793
- Molecule type: Small molecule
- Molecular weight: 435.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.46
- LogP: 6.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
- Assay organism: Bos taurus
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL4090899
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 18
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 118.97
- LogP: -1.83
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
- Properties:
- ChEMBL ID: CHEMBL4069909
- Molecule type: Small molecule
- Molecular weight: 495.64
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 142.36
- LogP: 0.41
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 11beta-HSD1
- Assay organism: Homo sapiens
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL499915
- Preferred name: CARBENOXOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 570.77
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 117.97
- LogP: 6.83
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(=O)N2CCN(C)CC2)s1
- Properties:
- ChEMBL ID: CHEMBL5199720
- Molecular weight: 428.97
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.61
- LogP: 2.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-116 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CC(O)C#CCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5413023
- Molecular weight: 248.41
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.29
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: C#C[C@@H](O)/C=C/CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL443123
- Molecule type: Small molecule
- Molecular weight: 292.51
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 6.02
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L5178 cells expressing human ABCB1 after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC=C2C3=C/C(=N/OC(C)(C)C)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4173535
- Molecule type: Small molecule
- Molecular weight: 613.88
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.74
- LogP: 7.86
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51220; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC=C2C3=C/C(=N\O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4160153
- Molecule type: Small molecule
- Molecular weight: 557.77
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.74
- LogP: 6.52
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli beta-galactosidase assessed as residual hydrolytic activity up to 2 mM after 10 to 30 mins by spectrophotometric analysis
- Assay organism: Escherichia coli
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=NCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21
- Properties:
- ChEMBL ID: CHEMBL4435118
- Molecule type: Unknown
- Molecular weight: 329.36
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 151.02
- LogP: -0.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.21

## 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: COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]5COC(=O)N52)nn1)O[C@@H]4COC)O[C@@H]3COC
- Properties:
- ChEMBL ID: CHEMBL4462117
- Molecule type: Unknown
- Molecular weight: 1782.93
- Heavy atoms: 123
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 43
- TPSA: 456.02
- LogP: -2.94
- Rotatable bonds: 38
- Ring count: 24
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Hepatovirus A
- Target type: ORGANISM
- Target organism: Hepatovirus A

## Reference Molecule A
- Canonical SMILES: COc1cc(OCC(=O)N/N=C/c2ccc(Cl)cc2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2
- Properties:
- ChEMBL ID: CHEMBL5173347
- Molecular weight: 541
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.84
- LogP: 4.97
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(OCC(=O)N/N=C/c2ccc(C)cc2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2
- Properties:
- ChEMBL ID: CHEMBL5181438
- Molecular weight: 520.58
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.84
- LogP: 4.62
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of telomerase activity in human HeLa cell lysate at <10 uM in presence of [32P]-labeled template primer by TRAP assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Telomerase reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[n+]1c(/C=C2\C=CN(CC(=O)NCCNCCNCCN)c3ccccc32)sc2ccccc21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4474033
- Molecule type: Unknown
- Molecular weight: 513.11
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 86.3
- LogP: -1.14
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.19

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C[n+]1c(/C=C2\C=CN(CC(=O)NCCCNCCCN)c3ccccc32)sc2ccccc21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4545020
- Molecule type: Unknown
- Molecular weight: 498.1
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 74.27
- LogP: 0.05
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhi by Ames test in absence of S4 fraction
- Assay organism: Salmonella enterica subsp. enterica serovar Typhi
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ccc(C(F)(F)F)nc1)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3924161
- Molecule type: Small molecule
- Molecular weight: 370.27
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.06
- LogP: 3.92
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## 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: O=S(=O)(Nc1cncc(C(F)(F)F)c1)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3929544
- Molecule type: Small molecule
- Molecular weight: 370.27
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.06
- LogP: 3.92
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(CCCOc1ccc2[nH]cc(CC(=O)O)c2c1)c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1771595
- Molecule type: Small molecule
- Molecular weight: 379.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.59
- LogP: 3.84
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.45

## 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: Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(Cl)cc3)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4847453
- Molecule type: Unknown
- Molecular weight: 534.06
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.35
- LogP: 5.52
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiaggregating activity in Homo sapiens (human) platelet rich plasma assessed as inhibition of adrenaline-induced platelet aggregation at 0.06 uM incubated for 4 min prior to adrenaline-induction measured for 5.5 min by turbidometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Br.O=C(C1CCCN(Cc2ccc(Br)cc2)C1)N1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL2263091
- Molecule type: Small molecule
- Molecular weight: 557.76
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 5.24
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Br.O=C(C1CCCN(Cc2ccc(CN3CCCC(C(=O)N4CCN(c5ccccc5Cl)CC4)C3)cc2)C1)N1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL2263097
- Molecule type: Small molecule
- Molecular weight: 798.7
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 53.58
- LogP: 6.69
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Swiss mouse assessed as inhibition of ScPTZ-induced seizures at 30 mg/kg, ip after 30 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(CCN(C)c1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL1170985
- Molecule type: Small molecule
- Molecular weight: 324.43
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 106.22
- LogP: 1.83
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(CCNc1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL2448096
- Molecule type: Small molecule
- Molecular weight: 383.33
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 115.01
- LogP: 2.65
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Dual specificity testis-specific protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL536151
- Preferred name: IMD-0354
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 383.68
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.34
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.69

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL558752
- Preferred name: RAF-265
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 518.42
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 6.93
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0