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: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
- Target name: Tyrosine-protein phosphatase non-receptor type 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NC(CCCNC(=O)c1cccc(I)c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3917014
- Molecule type: Small molecule
- Molecular weight: 680.38
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 187.92
- LogP: 1.75
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05; comment 403290

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)NC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)NC(CCCNC(=O)c2cccc(I)c2)C(N)=O)cc1Br
- Properties:
- ChEMBL ID: CHEMBL3949280
- Molecule type: Small molecule
- Molecular weight: 835.38
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 187.92
- LogP: 4.11
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 35218 at 20 uM/ml after 24 hrs by kirby-bauer method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)NC(=S)NC2c2ccc(Cl)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2019061
- Molecule type: Small molecule
- Molecular weight: 549.05
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 100.05
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2NC(=S)NC(/C=C/c3ccc(O)c(OC)c3)=C2C(=O)/C=C/c2ccc(O)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2019063
- Molecule type: Small molecule
- Molecular weight: 544.63
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 109.28
- LogP: 4.89
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 WAN infected in human PBMC assessed as inhibition of viral replication by measuring reduction in p24 antigen level incubated for 3 to 7 days by ELISA analysis
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: PBMC
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 537.54; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5437606
- Molecular weight: 311.25
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HSP90 C-terminal in human MCF7 cells assessed as reduction in CDK6 protein expression at 5 to 20 uM incubated for 24 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(OC)c4)ccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL527677
- Molecule type: Small molecule
- Molecular weight: 404.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## 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: Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)Nc1ccc(C(=O)NCCN2CCCC2)nc1
- Properties:
- ChEMBL ID: CHEMBL4162935
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.36
- LogP: 2.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat model of carrageenan-induced paw edema assessed as behavioral changes at 2.5 to 40 mg/kg, po measured during compound dosing
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCn1c(CCC)nc2cc(NS(C)(=O)=O)ccc21
- Properties:
- ChEMBL ID: CHEMBL4101909
- Molecule type: Small molecule
- Molecular weight: 337.49
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.99
- LogP: 3.94
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: CCCCCn1c(CCC)nc2cc(NS(C)(=O)=O)ccc21
- Properties:
- ChEMBL ID: CHEMBL4066644
- Molecule type: Small molecule
- Molecular weight: 323.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.99
- LogP: 3.55
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human CUTLL1 cells in absence of 1 uM dexamethasone after 48 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: CUTLL1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2cc(Cl)nc(Cl)c2)c(C2CC2)n1
- Properties:
- ChEMBL ID: CHEMBL3318886
- Molecule type: Small molecule
- Molecular weight: 281.15
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.69
- LogP: 3.31
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2ccncc2Br)c(C2CC2)n1
- Properties:
- ChEMBL ID: CHEMBL3318871
- Molecule type: Small molecule
- Molecular weight: 291.15
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.69
- LogP: 2.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus KB210 ATCC 6538P at > 10 ug incubated for 1 to 2 days by paper disc method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)[C@@](C)(O)[C@@H](CC=C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL5402232
- Molecular weight: 358.43
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- 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: C=CC(C)(C)c1c(O)cc2c(c1O)C(=O)[C@@](C)(O)[C@H](CC=C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL5423095
- Molecular weight: 358.43
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis
- Assay organism: Homo sapiens
- Target name: Tyrosyl-DNA phosphodiesterase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1nc2c3cc4c(cc3ccc2c2cc(OC)c(OC)cc12)OCO4
- Properties:
- ChEMBL ID: CHEMBL4160427
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.28
- LogP: 5.01
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: COc1cc2c(OCCN3CCCC3)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
- Properties:
- ChEMBL ID: CHEMBL4163805
- Molecule type: Small molecule
- Molecular weight: 446.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.28
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Activin receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL274654
- Preferred name: ORANTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 82.19
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.76

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BJ cells after 72 hrs by Cell Titre Glo assay
- Assay organism: Homo sapiens
- Assay cell type: BJ
- Target name: BJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc(-c2cccc(F)c2)cs1)c1cc([N+](=O)[O-])ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2325788
- Molecule type: Small molecule
- Molecular weight: 377.78
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.13
- LogP: 4.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2325787
- Molecule type: Small molecule
- Molecular weight: 412.67
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.24
- LogP: 5.54
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug degradation
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(F)c1
- Properties:
- ChEMBL ID: CHEMBL3982635
- Molecule type: Small molecule
- Molecular weight: 451.85
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 161.42
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.42

## 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 Drug degradation; comment Active

## Query Molecule B
- Canonical SMILES: N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3942165
- Molecule type: Small molecule
- Molecular weight: 459.9
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 161.42
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Swiss albino mouse assessed as reduction in spontaneous locomotor activity at 60 mg/kg, ip dosed 60 mins before test and measured after 6 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL3763633
- Molecule type: Small molecule
- Molecular weight: 344.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4208744
- Molecule type: Small molecule
- Molecular weight: 379.29
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCT116 cells at 50 uM after 24 hrs by neutral red uptake 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: C(=C\c1ccccc1)/CN1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL503140
- Molecule type: Small molecule
- Molecular weight: 202.3
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 1.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.8

## 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[C@H](CCC(=O)N1CCN(c2ccccn2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL507439
- Molecule type: Small molecule
- Molecular weight: 537.79
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.9
- LogP: 5.14
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assays: All primary assays were performed at RT. with purified recombinantly expressed human SSAO. Enzyme was prepared essentially as described in Öhman et al. (Protein Expression and Purification 46 (2006) 321-331). In addition, secondary- and selectivity assays were performed using SSAO prepared from various tissues or purified rat recombinant SSAO. The enzyme activity was assayed with benzylamine as substrate by measuring either benzaldehyde production, using 14C-labeled substrate, or by utilizing the production of hydrogen peroxide in a horseradish peroxidase (HRP) coupled reaction. Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either creating 1:10 serial dilutions in DMSO to produce a 7 point curve or by making 1:3 serial dilutions in DMSO to produce 11 point curves. The top concentrations were adjusted depending on the potency of the compounds and subsequent dilution in reaction buffer yielded a final DMSO concentration ≤2%.
- Assay organism: Homo sapiens
- Target name: Amine oxidase [copper-containing] 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cc(Cl)ccc1-n1c(-c2ccc(N3CCOCC3)nc2)nc2ccncc21
- Properties:
- ChEMBL ID: CHEMBL5903417
- Molecular weight: 409.85
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.07
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 125; units nM; pChEMBL 6.9; comment 1020797

## Query Molecule B
- Canonical SMILES: Fc1cnccc1-c1cc2ccncc2n1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5900752
- Molecular weight: 323.76
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 4.88
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.16