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: Immunosuppressive activity in BALB/c mouse T-lymphocytes assessed as inhibition of ConA-induced cell proliferation pretreated with Concanavalin A for 24 hrs followed by compound addition and measured after 48 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: T-cell
- Target name: T-cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COC(=O)CCCn1cc2c3c(c(C)cc(O)c3c1=O)C1=C(C2=O)[C@]23COC(=O)c4c(O)cc(C)c(c42)C(=O)[C@H]1[C@@H]3OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5598022
- Molecular weight: 613.58
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 175.5
- LogP: 2.8
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CO[C@@H]1N(CCO)C(=O)c2c(O)cc(C)c3c2[C@]1(O)C(=O)C1=C3[C@H]2C(=O)c3c(C)cc(O)c4c3[C@]1(COC4=O)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL5598191
- Molecular weight: 563.52
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 191.13
- LogP: -0.05
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitussive activity in ammonia liquor-induced cough ICR mouse model assessed as reduction in cough frequency at 20 mg/kg, po treated with ammonia 1 hr before and 2.5 hrs after test compound dosing measured for 3 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12
- Properties:
- ChEMBL ID: CHEMBL1223642
- Preferred name: GLYCYCOUMARIN
- Molecule type: Small molecule
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- 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: CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)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: CHEMBL441687
- Preferred name: GLYCYRRHIZIN
- Molecule type: Oligosaccharide
- Max clinical phase: 2
- Molecular weight: 822.94
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 267.04
- LogP: 2.25
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Efficacy
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at N-terminal HA epitope-tagged human P2Y2 receptor C278S mutant expressed in human 1321N1 cells assessed as increase in intracellular calcium level relative to carbachol
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL221326
- Preferred name: DIQUAFOSOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 790.31
- Heavy atoms: 49
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 19
- TPSA: 404.45
- LogP: -4.19
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.08

## 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 Efficacy; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL339385
- Preferred name: DIADENOSINE TETRAPHOSPHATE
- Molecule type: Small molecule
- Molecular weight: 836.39
- Heavy atoms: 53
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 23
- TPSA: 433.97
- LogP: -2.45
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PMA-induced monocyte to macrophage differentiation in human THP1 cells assessed as reduction in cell adherence at 20 uM preincubated for 2 hrs followed by PMA addition measured after 48 hrs by phase contrast microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(C(=O)/C=C/c2cn(CC(=O)Nc3ccc(C(F)(F)F)cc3)nn2)=C(O)c2ccccc2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3754404
- Molecule type: Small molecule
- Molecular weight: 533.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 134.49
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1C(C(=O)/C=C/c2cn(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nn2)=C(O)c2ccccc2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3752255
- Molecule type: Small molecule
- Molecular weight: 567.93
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 134.49
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of porcine brain tubulin polymerization at 1 uM by fluorescence-based tubulin polymerization assay
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2SCC(=O)N2c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5631748
- Molecular weight: 436.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 4.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## 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: COc1ccc(NC(=O)COc2ccc(N3C(=O)CSC3c3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5632341
- Molecular weight: 434.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 4.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal biotin-labelled BCoR/wild-type BCL6 BTB domain (unknown origin) protein-protein interaction by ELISA
- Assay organism: Homo sapiens
- Target name: BCoR-BCL6
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4101332
- Molecule type: Small molecule
- Molecular weight: 303.71
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 97.98
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: O=C(O)CCNc1cc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4085850
- Molecule type: Small molecule
- Molecular weight: 391.77
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 153.15
- LogP: 3.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-1alpha,25-dihydroxyvitamin D3 from recombinant human VDR LBD expressed in Escherichia coli BL21 (DE3) pLysS after 16 hrs
- Assay organism: Homo sapiens
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCO)CCCCCC)CC[C@@H]23)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3629552
- Molecule type: Small molecule
- Molecular weight: 458.73
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.73
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.21; units nM; pChEMBL 9.68

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 10.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL393926
- Molecule type: Small molecule
- Molecular weight: 432.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 6.48
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL391283
- Molecule type: Small molecule
- Molecular weight: 433.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.65
- LogP: 5.87
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Met (unknown origin)
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3188267
- Preferred name: CAPMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 412.43
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.07
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.13; units nM; pChEMBL 9.89

## Query Molecule B
- Canonical SMILES: OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2001019
- Preferred name: PF-04217903
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 372.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.43
- LogP: 1.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Col2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL239075
- Preferred name: EUSCAPHIC ACID
- Molecule type: Small molecule
- Molecular weight: 488.71
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 5.18
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.38

## 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: C=C1[C@@H](O)CC[C@@H]2[C@@](C)(CCC3=CC(=O)O[C@H]3O)[C@H](C)CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL376461
- Molecule type: Small molecule
- Molecular weight: 334.46
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT8 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1C[C@@H](O)[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@@H]1O[C@@H]1[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL3342627
- Molecule type: Small molecule
- Molecular weight: 384.34
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.28
- LogP: -0.35
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to wild type JAK2 JH2 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Oc2ccc(NC(=O)NCC(=O)O)cc2)c2cc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5198990
- Molecular weight: 342.31
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 155.25
- LogP: 1.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 19700; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(Oc2ccc3[nH]c(COCC(=O)O)cc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5416600
- Molecular weight: 485.48
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 208.43
- LogP: 1.72
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Trypanosoma cruzi Tulahuen C4 CYP51 expressed in Escherichia coli JM109 using BOMCC as substrate in presence of NADPH by fluorescence assay
- Assay organism: Trypanosoma cruzi
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccoc1C(=O)NCCc1csc(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4797356
- Molecule type: Unknown
- Molecular weight: 312.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.13
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.78

## 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: O=C(NCCc1csc(-c2ccccc2)n1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL3797262
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: Receptor binding assays were performed using crude membranes prepared from CHO cells expressing human NK3 receptor. Osanetant (SR142801), a non-peptide NK3 antagonist, was used as a ligand, and SB222200 was used as a positive control reference compound. The assay was performed with cell membrane homogenates (24 ug protein) incubated for 120 min at 22 C. with 0.4 nM [3H]SR142801 in the absence or presence of the test compound in a buffer containing 20 mM Hepes/NaOH (pH 7.4), 120 mM NaCl, 1 mM MnCl2, 0.01% bacitracin, 0% aprotinin and 0.1% BSA. Following incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) that had been presoaked with 0.3% PEI. The filters were rinsed several times with ice-cold 50 mM Tris/HCl using a 96-sample cell harvester (Unifilter, Packard), dried, and counted for radioactivity in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard).
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc([C@@H]2NC(=O)NC(c3cccnc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL3650417
- Molecule type: Small molecule
- Molecular weight: 432.44
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 126.62
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55000; units nM; pChEMBL 4.26; comment 275427

## Query Molecule B
- Canonical SMILES: CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL3650415
- Molecule type: Small molecule
- Molecular weight: 437.48
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.73
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.66