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 human MAO-A using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2oc(C(=O)Nc3ccc(C)cc3)cc(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL5410794
- Molecular weight: 309.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.54
- LogP: 3.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.81

## 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 607; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2cc(=O)c3cc(O)ccc3o2)cc1C
- Properties:
- ChEMBL ID: CHEMBL5417198
- Molecular weight: 309.32
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.54
- LogP: 3.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peptidyl-prolyl cis-trans isomerase D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ccccc1C1CCCN1C(=O)C(CC(C)C)NC(=O)NCc1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL3647434
- Molecule type: Small molecule
- Molecular weight: 454.64
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.46
- LogP: 4.57
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52; comment 275000

## Query Molecule B
- Canonical SMILES: Nc1ccc(CNC(=O)NCC(=O)N2CCCC2c2ccccc2Br)cc1
- Properties:
- ChEMBL ID: CHEMBL3647432
- Molecule type: Small molecule
- Molecular weight: 431.33
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.46
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
- Properties:
- ChEMBL ID: CHEMBL35228
- Preferred name: PYRONARIDINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 518.06
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 73.75
- LogP: 6.09
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL36
- Preferred name: PYRIMETHAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 248.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Aggregation propensity of the compound in PBS buffer containing 1% F68 detergent assessed as decrease in fluorescence intensity measured for 2 to 25 mins by microplate reader analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C=S(C)(=O)N1CC(=O)N[C@@H](CN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CCN)S(C)(=O)=O)S(C)(=O)=O)CCCCNC(=O)c2ccc(cc2)C(=O)NCCCC[C@@H](NC(=O)CN(C[C@@H](CCCCN)NC(=O)CN(C[C@@H](CCCCN)NC(=O)CN(C[C@@H](CCCCN)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Cc3cc(O)ccc32)S(=O)(=O)c2ccc(OC)cc2)S(C)(=O)=O)S(=O)(=O)CCN)CN(S(C)(=O)=O)CC(=O)N[C@H](CCCCN)C1
- Properties:
- ChEMBL ID: CHEMBL5440318
- Molecular weight: 2733.51
- Heavy atoms: 182
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 39
- TPSA: 898.25
- LogP: -3.8
- Rotatable bonds: 70
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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=S(C)(=O)N(CC(=O)N[C@H](CC(C)C)CN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CCN)S(C)(=O)=O)S(=O)(=O)CC(C)C)C[C@@H](CCCCN)NC(=O)CN(C[C@H]1CCCCNC(=O)c2ccc(cc2)C(=O)NCCCC[C@@H](NC(=O)CN(C[C@@H](CCCCN)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Cc3cc(O)ccc32)S(=O)(=O)c2ccc(OC)cc2)CN(S(C)(=O)=O)CC(=O)N[C@H](CCCCN)CN(S(=O)(=O)CCN)CC(=O)N1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5433769
- Molecular weight: 2760.58
- Heavy atoms: 184
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 38
- TPSA: 872.23
- LogP: -1.86
- Rotatable bonds: 70
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rilpivirine-resistant HIV1 NL4-3 reverse transcriptase E138K/M1841 double mutant infected in human TZM-b1 cells after 2 days by bright Glo-luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL175691
- Preferred name: RILPIVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 366.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.42
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.38; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)N1CC1
- Properties:
- ChEMBL ID: CHEMBL4085171
- Molecule type: Small molecule
- Molecular weight: 449.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.94
- LogP: 5.29
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HL-60 cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](O)C4=C(C)C(=O)[C@@H](O)[C@@H](C)[C@@H]4[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C
- Properties:
- ChEMBL ID: CHEMBL4848956
- Molecule type: Unknown
- Molecular weight: 604.65
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 186.26
- LogP: 0.27
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.23

## 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: CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2C[C@H]3[C@H](CO)CC(=O)[C@@H](C)[C@@H]3[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL4870352
- Molecule type: Unknown
- Molecular weight: 532.63
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 135.19
- LogP: 1.65
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxic activity against human ACHN cancer stem cells incubated for 72 hrs by Cell-titer-Glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: ACHN
- Target name: ACHN
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4cnc5ccccc5n4)ccc32)c1C
- Properties:
- ChEMBL ID: CHEMBL3732489
- Molecule type: Small molecule
- Molecular weight: 508.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.01
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6970; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4csc(-c5ccccc5)n4)ccc32)c(C)c1C(=O)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3727865
- Molecule type: Small molecule
- Molecular weight: 523.66
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.33
- LogP: 5.3
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma cruzi oxidosqualene cyclase
- Assay organism: Trypanosoma cruzi
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCOC/C=C(\C)CC/C=C(\C)CCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL246993
- Molecule type: Small molecule
- Molecular weight: 309.54
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.6
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: C/C(=C\COCCCc1ccccc1)CC/C=C(\C)CCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL246591
- Molecule type: Small molecule
- Molecular weight: 343.56
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.65
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human A2780 cells at 5 uM after 4 hrs by Hoechst staining based fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C1\S/C(=N\c2c3ccccc3nc3ccccc23)N(C(C)(C)C)C1=O
- Properties:
- ChEMBL ID: CHEMBL2206115
- Molecule type: Small molecule
- Molecular weight: 419.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.86
- LogP: 4.81
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.34

## 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 uptake; comment Active

## Query Molecule B
- Canonical SMILES: COC(=O)/C=C1\S/C(=N\c2c3ccccc3nc3ccccc23)N(c2ccc(Br)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2206114
- Molecule type: Small molecule
- Molecular weight: 518.39
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.86
- LogP: 5.97
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SEM cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SEM
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1836964
- Molecule type: Small molecule
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34700; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)OCC2=CC[C@@]3(C)CC[C@]4(C(C)C)O[C@]34CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1836955
- Molecule type: Small molecule
- Molecular weight: 370.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.06
- LogP: 4.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
- Assay organism: Homo sapiens
- Target name: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)c1ccc(N(Cc2ccco2)C(=O)c2ccc(O)cc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4570690
- Molecule type: Unknown
- Molecular weight: 380.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.22
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 133; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1ccc(N(Cc2ccc(C#N)cc2)C(=O)c2ccc(O)cc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4561336
- Molecule type: Unknown
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.87
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
- Assay cell type: CHO
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(c2ccccc2)C2c3ccccc3C(=O)N2CC)CC1
- Properties:
- ChEMBL ID: CHEMBL107380
- Molecule type: Small molecule
- Molecular weight: 610.76
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 96.23
- LogP: 6.75
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL104474
- Molecule type: Small molecule
- Molecular weight: 522.69
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.6
- LogP: 6.5
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive antagonism against bradykinin stimulated contractility in the 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: O=C(NC1CN2CCC1CC2)[C@H](Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1160969
- Molecule type: Small molecule
- Molecular weight: 529.77
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.76
- LogP: 5.16
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.34

## 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 Kd; relation =; value 125.89; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: CCCCC[P+](CCCCC)(CCCCC)Cc1ccc(-c2ccc(C[P+](CCCCC)(CCCCC)CCCCC)cc2)cc1.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL333705
- Molecule type: Small molecule
- Molecular weight: 739.96
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 9.54
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL4459114
- Molecule type: Unknown
- Molecular weight: 1039.13
- Heavy atoms: 73
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 22
- TPSA: 246.17
- LogP: 2.46
- Rotatable bonds: 44
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1790; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL4535340
- Molecule type: Unknown
- Molecular weight: 774.82
- Heavy atoms: 55
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 16
- TPSA: 190.79
- LogP: 2.36
- Rotatable bonds: 26
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 mouse assessed as effect on liver tissue at 30 to 60 mg/kg, po administered once daily
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(OCCCCCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5413382
- Molecular weight: 458.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.07
- LogP: 4.85
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.21

## 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: O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(OCCCCCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5416089
- Molecular weight: 442.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 110.21
- LogP: 4.38
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0