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 Escherichia coli DNA-3-methyladenine glycosylase 1
- Assay organism: Escherichia coli
- Target name: DNA-3-methyladenine glycosylase 1
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: CCn1cnc(N)c2ncnc1-2
- Properties:
- ChEMBL ID: CHEMBL2296738
- Preferred name: 3-ETHYLADENINE
- Molecule type: Small molecule
- Molecular weight: 163.18
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 0.38
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: CCCCn1cnc(N)c2ncnc1-2
- Properties:
- ChEMBL ID: CHEMBL2296740
- Preferred name: 3-BUTYLADENINE
- Molecule type: Small molecule
- Molecular weight: 191.24
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 1.16
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]QNB from human M1 receptor by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL42
- Preferred name: CLOZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.87
- LogP: 3.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW480 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=S)N/N=C2/C(=O)Nc3c(Br)cc(Br)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3938458
- Molecule type: Small molecule
- Molecular weight: 708.34
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 179.95
- LogP: 1.41
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4750; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL123
- Preferred name: ELLIPTECINE
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.49
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor A, long form
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL325795
- Preferred name: S-ROLIPRAM
- Molecule type: Small molecule
- Molecular weight: 275.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 2.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.66; units nM; pChEMBL 9.18

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5417216
- Molecular weight: 4775.53
- Heavy atoms: 335
- Hydrogen bond donors: 48
- Hydrogen bond acceptors: 65
- TPSA: 1576.81
- LogP: -2.44
- Rotatable bonds: 114
- Ring count: 16
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RET
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(F)c(F)cc5[nH]4)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL248712
- Molecule type: Small molecule
- Molecular weight: 405.41
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.17
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc3[nH]c(-c4n[nH]c5ncc(-c6cncc7ccccc67)cc45)nc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL249304
- Molecule type: Small molecule
- Molecular weight: 460.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.62
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as reduction in cell viability at 0.01 to 10 uM incubated for 5 days by SYTO 60 dye based automated high-content fluorescent microscopic analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)C1CSc2c(C3CC3)c(-c3cc(-c4ccc5ccccc5c4)no3)cc(=O)n21.c1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL5413205
- Molecular weight: 498.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.01
- LogP: 5.34
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## 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=C(O)C1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21.c1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL5426403
- Molecular weight: 445.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.98
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
- Assay tissue: Brain
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL235363
- Preferred name: SUBSTANCE P
- Molecule type: Protein
- Max clinical phase: 1
- Molecular weight: 1347.66
- Heavy atoms: 95
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 519.13
- LogP: -3.71
- Rotatable bonds: 42
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H]1CCc2ccccc21)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2114442
- Molecule type: Protein
- Molecular weight: 1373.69
- Heavy atoms: 97
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 519.13
- LogP: -3.22
- Rotatable bonds: 41
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against NSC (unknown origin) assessed as effect on cell viability at 10 to 1000000 nM
- Assay organism: Not specified
- Assay cell type: NSC
- Target name: NSC
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2c(-c3ccc(OCc4cccc(Br)c4)cc3)nc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4102315
- Molecule type: Small molecule
- Molecular weight: 513.39
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- 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: COc1ccc(-n2c(-c3ccc(OCc4ccc(Br)cc4)cc3)nc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4076411
- Molecule type: Small molecule
- Molecular weight: 513.39
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HuH7 cells assessed as cell viability up to 5 uM by AlamarBlue assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(/N=c2\ccn(CCCN3CCCCC3)c3cc(Cl)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2430913
- Molecule type: Small molecule
- Molecular weight: 397.93
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.53
- LogP: 5.54
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## 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: FC(F)(F)c1ccc2c(c1)/c(=N/c1ccc(-c3ccccc3)cc1)ccn2CCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2430905
- Molecule type: Small molecule
- Molecular weight: 489.59
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.53
- LogP: 7.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## 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: Inhibition of Influenza A virus neuraminidase
- Assay organism: Influenza A virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
- Properties:
- ChEMBL ID: CHEMBL52270
- Molecule type: Small molecule
- Molecular weight: 290.27
- Heavy atoms: 20
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 162.34
- LogP: -3.1
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of osteogenesis in mouse MC3T3-E1 cells assessed as alkaline phosphatase secretion at 25 uM after 3 weeks by ELISA
- Assay organism: Mus musculus
- Assay cell type: MC3T3-E1
- Target name: MC3T3-E1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(C)cc5)cccc4c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL411091
- Molecule type: Small molecule
- Molecular weight: 464.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.68
- LogP: 6.76
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccon5)cccc4c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL409538
- Molecule type: Small molecule
- Molecular weight: 441.44
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.71
- LogP: 5.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against beta-glucosidase expressing Trypanosoma cruzi Tulahuen C4 amastigotes infected in rat L6 cells measured after 96 hrs by microplate reader assay
- Assay organism: Trypanosoma cruzi
- Assay cell type: L6
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CNc1nccc(-c2cc3c4c(n[nH]c4c2)Nc2ccccc2O3)n1
- Properties:
- ChEMBL ID: CHEMBL4647868
- Molecule type: Unknown
- Molecular weight: 330.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.75
- LogP: 3.91
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCNc1cc(-c2cc3c4c(n[nH]c4c2)Nc2ccccc2O3)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL4634804
- Molecule type: Unknown
- Molecular weight: 359.39
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 113.77
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Tested in vitro for anti-leishmanial activity against Leishmania. donovani; Not tested due to low solubility
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL142840
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.45
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL145172
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.45
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3774556
- Molecule type: Small molecule
- Molecular weight: 412.02
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: 4.81
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2030; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3774732
- Molecule type: Small molecule
- Molecular weight: 407.6
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 18.95
- LogP: 4.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Herpes simplex virus 1
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc(NC2CC2)cc(OCCOCP(=O)(O)O)n1
- Properties:
- ChEMBL ID: CHEMBL59520
- Molecule type: Small molecule
- Molecular weight: 304.24
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.82
- LogP: 0.16
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.79; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: CCOC(=O)Cc1c(N)nc(N)n(CCOCP(=O)(O)O)c1=O
- Properties:
- ChEMBL ID: CHEMBL146182
- Molecule type: Small molecule
- Molecular weight: 350.27
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 179.99
- LogP: -1.33
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.92