jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Bacillus subtilis DSM10 by serial dilution method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1CC[C@H](C)c2c(O)c(O)c(C=O)c(-c3c(O)cc(/C=C/c4ccc(O)cc4)oc3=O)c21
- Properties:
- ChEMBL ID: CHEMBL4757302
- Molecule type: Unknown
- Molecular weight: 476.53
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.2
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1c2cc(C(=O)O)c(O)c(O)c2[C@@H](C)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4762713
- Molecule type: Unknown
- Molecular weight: 280.32
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against wild type Vaccinia virus infected in HFF assessed as reduction of plaque formation after 3 days
- Assay organism: Vaccinia virus
- Target name: Vaccinia virus
- Target type: ORGANISM
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1F
- Properties:
- ChEMBL ID: CHEMBL1631225
- Molecule type: Small molecule
- Molecular weight: 278.26
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.55
- LogP: -2
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.5

## 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: Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1631229
- Molecule type: Small molecule
- Molecular weight: 277.73
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.37
- LogP: -0.16
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against S2-013 human pancreatic cancer cells; demonstarted good activity
- Assay organism: Homo sapiens
- Assay cell type: Cancer cell lines
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(Br)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL383566
- Molecule type: Protein
- Molecular weight: 678.71
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 136.71
- LogP: 3.57
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.32

## 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)C[C@@H]1NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL190977
- Molecule type: Protein
- Molecular weight: 678.71
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 136.71
- LogP: 3.57
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PAD4 (unknown origin) using BAEE as substrate by colorimetric analysis
- Assay organism: Homo sapiens
- Target name: Protein-arginine deiminase type-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(CCl)NCCC[C@H](NC(=O)c1cc([N+](=O)[O-])c2nonc2c1)C(=O)NCc1ccc(B(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5630086
- Molecular weight: 531.72
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 216.6
- LogP: -0.19
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.03

## 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: N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1B(O)O)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5624497
- Molecular weight: 444.73
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 134.54
- LogP: 0.37
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production preincubated with compound for 30 mins followed by LPS-stimulation and measured after 24 hrs by Griess assay
- 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: CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1[C@H](OC(=O)c1ccccc1)CC1=C2COC1=O
- Properties:
- ChEMBL ID: CHEMBL5434501
- Molecular weight: 412.48
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 3.84
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@@]1(C)CCC[C@]2(COC(C)=O)C3=C(C[C@@H](OC(=O)c4cccnc4)[C@@H]12)C(=O)OC3
- Properties:
- ChEMBL ID: CHEMBL5397974
- Molecular weight: 471.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 118.09
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T47D cells assessed as reduction of cell growth measured after 5 days by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1
- Properties:
- ChEMBL ID: CHEMBL2325741
- Preferred name: CAPIVASERTIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.92
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.16
- LogP: 2.1
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 475; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(Cc6ccc(O)cc6)nc5-c5ccccc5)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5649156
- Molecular weight: 652.76
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 136.11
- LogP: 6
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory potency evaluated against electrically evoked contractions of guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL299029
- Molecule type: Protein
- Molecular weight: 742.87
- Heavy atoms: 53
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 258.51
- LogP: -0.11
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 202; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL56394
- Molecule type: Protein
- Molecular weight: 756.9
- Heavy atoms: 54
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 258.51
- LogP: 0.28
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of HPI 2 binding to gamma secretase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4868549
- Molecule type: Unknown
- Molecular weight: 1831.41
- Heavy atoms: 130
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 19
- TPSA: 532.52
- LogP: 5.26
- Rotatable bonds: 56
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.04

## 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: COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL367925
- Molecule type: Small molecule
- Molecular weight: 739.95
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 175.4
- LogP: 4.56
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus H5N1 Neuraminidase H274Y mutant
- Assay organism: Influenza A virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2cccs2)C(=N)N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3342456
- Molecule type: Small molecule
- Molecular weight: 422.55
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 128.74
- LogP: 2.31
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.36

## 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 IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3342478
- Molecule type: Small molecule
- Molecular weight: 450.58
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 4.31
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Kunming rat assessed as protection against maximal electroshock-induced seizures at 30 mg/kg, po after 0.5 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC1CC12NC(=O)N(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL1241249
- Molecule type: Small molecule
- Molecular weight: 196.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 1.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
- Properties:
- ChEMBL ID: CHEMBL16
- Preferred name: PHENYTOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of interaction between GST-tagged Bcl-xl and Bak by fluorescence polarization assay
- Target name: Bcl-2-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2O[C@]3(O)C=C2C(=C(O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL523927
- Preferred name: KENDOMYCIN
- Molecule type: Small molecule
- Molecular weight: 486.65
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 5.13
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12300; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: CC1=C2O[C@]34OC(C)(C)O[C@@H]3C2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]4C)[C@H](C)[C@H](O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL501427
- Molecule type: Small molecule
- Molecular weight: 542.71
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 5.42
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [35S]MK677 from human ghrelin receptor expressed in african green monkey COS7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL501261
- Molecule type: Protein
- Molecular weight: 1516.86
- Heavy atoms: 110
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 505.12
- LogP: 1.34
- Rotatable bonds: 42
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.2; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL506986
- Molecule type: Protein
- Molecular weight: 891.13
- Heavy atoms: 65
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 8
- TPSA: 272.21
- LogP: 3.13
- Rotatable bonds: 25
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei brucei AnTat 1.9 trypomastigotes assessed as reduction in parasite viability incubated for 69 hrs by Alamar Blue dye based assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-c2cc3cc(Br)cc([N+](=O)[O-])c3[nH]c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4559873
- Molecule type: Unknown
- Molecular weight: 389.16
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 113.3
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=c1ccc2cc(C(F)(F)F)cc([N+](=O)[O-])c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4445909
- Molecule type: Unknown
- Molecular weight: 258.15
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76
- LogP: 2.46
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at LXRalpha expressed in human Cos1 cells after 18 hrs by SEAP reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: Cos1
- Target name: Oxysterols receptor LXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1-n1c(C)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL2146900
- Molecule type: Small molecule
- Molecular weight: 376.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 5.69
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## 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: Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL2146901
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 4.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1