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 BACE1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(/C=N/C2CCN(Cc3ccccc3)CC2)c1OC
- Properties:
- ChEMBL ID: CHEMBL4444849
- Molecule type: Unknown
- Molecular weight: 338.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.06
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CC(C)=CC(O)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
- Properties:
- ChEMBL ID: CHEMBL258939
- Preferred name: NOTOPTEROL
- Molecule type: Small molecule
- Molecular weight: 354.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.81
- LogP: 4.58
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SYK assessed as reduction in anti-IgE-mediated tryptase release by cell based assay
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL515271
- Preferred name: R-112
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 312.3
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 90.3
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 353; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: CCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2170583
- Molecule type: Small molecule
- Molecular weight: 368.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 68.3
- LogP: 4.9
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro effect on human leukemia K562 cell proliferation
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
- Properties:
- ChEMBL ID: CHEMBL11252
- Preferred name: STALLIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 481.52
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 181.06
- LogP: 0.83
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COC(=O)CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
- Properties:
- ChEMBL ID: CHEMBL300580
- Molecule type: Small molecule
- Molecular weight: 332.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.43
- LogP: 1.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability after 72 hrs under hypoxic condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N2C(=O)C(Cc3ccc(Cl)cc3)=C(Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4876817
- Molecule type: Unknown
- Molecular weight: 481.96
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.57
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15610; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: Cc1ccc(N2C(=O)C(Cc3ccc(Cl)cc3)=C(Nc3cccc(S(N)(=O)=O)c3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4855100
- Molecule type: Unknown
- Molecular weight: 481.96
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.57
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell vacuole formation in human CNE2 cells at 5 uM incubated for 24 hrs by phase contrast microscopy
- Assay organism: Homo sapiens
- Assay cell type: CNE-2
- Target name: CNE-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCO)c1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4475798
- Molecule type: Unknown
- Molecular weight: 507.54
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.93
- LogP: 4.34
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.31

## 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: O=C(OCCN1CCCCC1)c1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4434800
- Molecule type: Unknown
- Molecular weight: 575.66
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.14
- LogP: 6.26
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1822710
- Molecule type: Small molecule
- Molecular weight: 931.21
- Heavy atoms: 69
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 185.88
- LogP: 8.25
- Rotatable bonds: 20
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4227058
- Molecule type: Small molecule
- Molecular weight: 945.23
- Heavy atoms: 70
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 185.88
- LogP: 8.64
- Rotatable bonds: 21
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Oral activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HNE-induced pulmonary hemorrhage when the compound was administered before 30 or 45 min at the dose of 50 mg/kg; Not orally active
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(CCN1CCOCC1)C(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(=O)C(F)(F)C(F)(F)F)C(C)C)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL344451
- Molecule type: Small molecule
- Molecular weight: 688.74
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.12
- LogP: 3.88
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.22

## 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 Oral activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL140691
- Molecule type: Small molecule
- Molecular weight: 744.76
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 148.67
- LogP: 2.55
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans ATCC 60193 after 18 hrs by agar-well diffusion assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nn(Cc3nnc(S)n3-c3ccccc3)c(=O)n2/N=C/c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL560781
- Molecule type: Small molecule
- Molecular weight: 485.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.89
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.29

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nn(Cc3nnc(Nc4ccccc4)s3)c(=O)n2N)cc1
- Properties:
- ChEMBL ID: CHEMBL557711
- Molecule type: Small molecule
- Molecular weight: 379.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.65
- LogP: 2.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of transketolase in human HCT116 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Transketolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CCO)sc[n+]1Cc1ccc(Cl)nc1N.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL401948
- Molecule type: Small molecule
- Molecular weight: 320.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.02
- LogP: -1.44
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: Cc1ccc(C[n+]2c(C)sc(CCO)c2C)c(N)n1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL252441
- Molecule type: Small molecule
- Molecular weight: 313.85
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.02
- LogP: -1.47
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-5-HT from human 5-HT1E receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
- Properties:
- ChEMBL ID: CHEMBL4169689
- Molecule type: Small molecule
- Molecular weight: 451.57
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.32
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1666; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
- Properties:
- ChEMBL ID: CHEMBL4173095
- Molecule type: Small molecule
- Molecular weight: 405.54
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCN2Cc3cc(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)ccc3C2=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5178992
- Molecular weight: 1043.72
- Heavy atoms: 73
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 204.11
- LogP: 8.2
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.07

## 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: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5404475
- Molecular weight: 749.3
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 133.1
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of gamma-secretase assessed as reduction in cell amyloid beta40 production
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(OC1([C@H]2COC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CN(CCO)C2
- Properties:
- ChEMBL ID: CHEMBL571105
- Molecule type: Small molecule
- Molecular weight: 540.08
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.62
- LogP: 2.32
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CCN1C2CCC1CN(C(=O)OC1([C@H]3COC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL568782
- Molecule type: Small molecule
- Molecular weight: 524.08
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.39
- LogP: 3.35
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Beta-adrenergic receptor kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4090144
- Molecule type: Small molecule
- Molecular weight: 452.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.5
- LogP: 2.98
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL384073
- Preferred name: GSK-180736A
- Molecule type: Small molecule
- Molecular weight: 365.37
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 98.91
- LogP: 2.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human 20S proteasome chymotrypsin-like activity preincubated at 10 uM for 30 mins before substrate addition measured over 90 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c(-c2cc(-c3ccccc3)n(CC(=O)NCC(C)(C)C)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3410986
- Molecule type: Small molecule
- Molecular weight: 585.65
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.29
- LogP: 6.47
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## 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: Cc1ccc(OS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c(-c2cc(-c3ccccc3)n(CCN[C@@H]3CCNC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3407702
- Molecule type: Small molecule
- Molecular weight: 565.63
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 128.39
- LogP: 4.29
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Amine oxidase [copper-containing] 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(N)[C@@H](c1ccccc1)[C@@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1766385
- Molecule type: Small molecule
- Molecular weight: 242.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.49
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1180; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: NN[C@@H](c1ccccc1)[C@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1766382
- Molecule type: Small molecule
- Molecular weight: 228.29
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 58.28
- LogP: 1.92
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.3