jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 group O isolate BCF02 infected in human PBMC after 48 to 72 hrs by MTS assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL515564
- Preferred name: TENOFOVIR EXALIDEX
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 569.73
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.61
- LogP: 6.86
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human NCI-H3122 cells xenografted in nude mouse assessed as reduction in tumor volume at 50 mg/kg, po administered for 14 days
- Assay organism: Homo sapiens
- Assay cell type: NCI-H3122
- Target name: NCI-H3122
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
- Properties:
- ChEMBL ID: CHEMBL4782674
- Molecule type: Unknown
- Molecular weight: 488.01
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.45

## 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(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2403108
- Preferred name: CERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 558.15
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IDO1 (unknown origin) by enzymatic assay
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)/C(=N/O)Nc1ccc(F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4762797
- Molecule type: Unknown
- Molecular weight: 231.61
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.71
- LogP: 1.16
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78000; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)NCCCNC(=O)/C(=N/O)Nc1ccc(F)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4780914
- Molecule type: Unknown
- Molecular weight: 411.25
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 119.89
- LogP: 0.84
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell surface expression of CD133 in human HT-29 cells at 10 uM by flow cytometric analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nc2ccccc2[nH]1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL149123
- Molecule type: Small molecule
- Molecular weight: 284.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.98
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

## 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(CSc1nc2ccccc2[nH]1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3634517
- Molecule type: Small molecule
- Molecular weight: 286.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.75
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Ramos cells assessed as reduction in cell viability after 72 hrs by resazurin dye-based spectrophotometric method
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Ramos
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(-c2c[nH]c3ncccc23)ccn1
- Properties:
- ChEMBL ID: CHEMBL4552170
- Molecule type: Unknown
- Molecular weight: 210.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 2.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: COc1cc(-c2c[nH]c3ncccc23)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL4450599
- Molecule type: Unknown
- Molecular weight: 241.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.71
- LogP: 1.61
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prostaglandin F2-alpha receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4643852
- Preferred name: BAY-6672
- Molecule type: Unknown
- Molecular weight: 544.88
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.53
- LogP: 5.94
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- 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; units nM; pChEMBL 7.8
- type Ki; relation =; value 14.8; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL412070
- Molecule type: Small molecule
- Molecular weight: 463.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 93.44
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
- Assay cell type: CHO
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CN2CCC(n3cc(-c4ccccc4)nn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL24170
- Molecule type: Small molecule
- Molecular weight: 318.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 3.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: Cc1nn(C2CCN(Cc3cccc(Cl)c3)CC2)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL287412
- Molecule type: Small molecule
- Molecular weight: 365.91
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.06
- LogP: 5.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental microsome Cytochrome P450 19A1
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12
- Properties:
- ChEMBL ID: CHEMBL309656
- Molecule type: Small molecule
- Molecular weight: 330.47
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CC(=O)OCC12CCCC=C1CCC1C2CCC2(C)C(OC(C)=O)CCC12
- Properties:
- ChEMBL ID: CHEMBL311077
- Molecule type: Small molecule
- Molecular weight: 374.52
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in LPS-stimulated mouse BV-2 cells assessed as decrease in TNF-alpha level at 1 to 10 uM preincubated for 1 hr followed by LPS addition measured after 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5cccc(Cl)c5)c4)no3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4783062
- Molecule type: Unknown
- Molecular weight: 560.08
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.01
- LogP: 7.29
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.22

## 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: CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4777194
- Molecule type: Unknown
- Molecular weight: 595.56
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.31
- LogP: 6.44
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Thioredoxin reductase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2[se]n1CCCn1[se]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL2035461
- Molecule type: Small molecule
- Molecular weight: 436.23
- Heavy atoms: 23
- Hydrogen bond acceptors: 2
- TPSA: 44
- LogP: 1.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.46

## 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 Ki; relation =; value 40; units nM; pChEMBL 7.4; comment 226112

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2[se]n1-c1ncccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3655720
- Molecule type: Small molecule
- Molecular weight: 320.17
- Heavy atoms: 19
- Hydrogen bond acceptors: 4
- TPSA: 78.03
- LogP: 1.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in mouse RAW 264.7 cells assessed as reduction in LPS-induced nitric oxide production at 7 uM preincubated for 2 hrs followed by LPS-stimulation measured after 24 hrs by Griess reagent method
- 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: CO[C@@]1(C(C)=O)CC2=C(C1=O)[C@H](C(C)C)C[C@@]1(CC[C@H]3C[C@@H]1C3(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL4793878
- Molecule type: Unknown
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.07
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.71

## 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: CC[C@H](C)[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)[C@](OC)(C(C)=O)C2
- Properties:
- ChEMBL ID: CHEMBL4758741
- Molecule type: Unknown
- Molecular weight: 374.52
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: O=C(CCc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3823197
- Molecule type: Small molecule
- Molecular weight: 361.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.13
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: Cc1ccccc1CN1CCC(C(=O)NCCc2c[nH]c3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3822890
- Molecule type: Small molecule
- Molecular weight: 375.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.13
- LogP: 4.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Coagulation factor X
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)Nc2ccc(-n3ccnc3CN(C)C)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL280947
- Molecule type: Small molecule
- Molecular weight: 484.99
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.98
- LogP: 5.49
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2ccc3cc(Cl)ccc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL20299
- Molecule type: Small molecule
- Molecular weight: 518.99
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 132.86
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.2 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
- Assay organism: Homo sapiens
- Assay cell type: H4
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
- Properties:
- ChEMBL ID: CHEMBL3769487
- Molecule type: Small molecule
- Molecular weight: 401.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.78
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CNc1nc(Nc2ccc(-n3cncn3)c(OC)c2)nc(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL3769431
- Molecule type: Small molecule
- Molecular weight: 374.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.67
- LogP: 2.91
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNc1ccc(-c2[nH]c3ccccc3c(=O)c2O)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4061081
- Molecule type: Small molecule
- Molecular weight: 325.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.26
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 940; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc(-c2[nH]c3ccccc3c(=O)c2O)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4082963
- Molecule type: Small molecule
- Molecular weight: 353.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.47
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.72