jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human OGG1 catalytic activity assessed as reduction trapping of substrates at 10 uM using AP site containing substrate in presence of sodium cyno-borohydride by gel electrophoresis method
- Assay organism: Homo sapiens
- Target name: N-glycosylase/DNA lyase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NN=C1CCCCC1)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4564367
- Molecule type: Unknown
- Molecular weight: 295.18
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.46
- LogP: 3.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## 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: NNC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL64
- Preferred name: ISONIAZID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 137.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: -0.31
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL191268
- Molecule type: Small molecule
- Molecular weight: 423.93
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 97.31
- LogP: 4.04
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14700; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: COc1cc2ncc(C#N)c(Nc3cccc(C#N)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL111033
- Molecule type: Small molecule
- Molecular weight: 330.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.96
- LogP: 3.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound is evaluated for inhibition of specific binding of [3H]ouabain to membranes from dog heart
- Assay organism: Canis lupus familiaris
- Target name: Sodium/potassium-transporting ATPase
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CCC4C[C@@H](OC5CC(O)C(O)C(CO)O5)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2115485
- Molecule type: Small molecule
- Molecular weight: 482.66
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 119.61
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CC(O)[C@H]1CC[C@@]2(O)[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3085578
- Molecule type: Small molecule
- Molecular weight: 336.52
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 3.5
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HCV subtype 1b Con1 reduction in replicon RNA level using RT-PCR by cell based replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: Nc1cc(Cn2c(C(=O)O)c(N3CCCNS3(=O)=O)c3cc(Cl)ccc32)ccn1
- Properties:
- ChEMBL ID: CHEMBL1821952
- Molecule type: Small molecule
- Molecular weight: 435.89
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 130.55
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1cc(Cn2c(C(=O)O)c(N3CCNS3(=O)=O)c3cc(Cl)ccc32)ccn1
- Properties:
- ChEMBL ID: CHEMBL1821951
- Molecule type: Small molecule
- Molecular weight: 421.87
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 130.55
- LogP: 1.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse BTK assessed as decrease in anti-mouse IgD antibody stimulated BCR mediated CD69 upregulation in whole blood preincubated for 1 hr followed by antibody challenge after 4 hrs by flow cytometry
- Assay organism: Mus musculus
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(-c3cc4c(-c5cccc(N6CCOc7cc(C8CC8)cc(F)c7C6=O)c5CO)ccnc4[nH]3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3967108
- Molecule type: Small molecule
- Molecular weight: 646.77
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.82
- LogP: 5.98
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 159; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3[nH]c(C4=CCN(C5COC5)CC4)cc23)c1CO
- Properties:
- ChEMBL ID: CHEMBL3966346
- Molecule type: Small molecule
- Molecular weight: 580.66
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.92
- LogP: 5.27
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tube formation of HUVEC by matrigel tube-formation assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL388590
- Preferred name: BENZBROMARONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.09
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 5.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## 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: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
- Properties:
- ChEMBL ID: CHEMBL3526986
- Molecule type: Small molecule
- Molecular weight: 546.14
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 5.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: HCT-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
- Properties:
- ChEMBL ID: CHEMBL482786
- Molecule type: Small molecule
- Molecular weight: 527
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.15
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: Oc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
- Properties:
- ChEMBL ID: CHEMBL253690
- Molecule type: Small molecule
- Molecular weight: 547.82
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 5.15
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Intestinal-type alkaline phosphatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc(O)c2c1C
- Properties:
- ChEMBL ID: CHEMBL1717396
- Molecule type: Small molecule
- Molecular weight: 424.53
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.27
- LogP: 2.39
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 36700; units nM; pChEMBL 4.43; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1699830
- Molecule type: Small molecule
- Molecular weight: 416.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 4.99
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate by fluorometric enzyme assays
- Assay organism: Trypanosoma brucei
- Target name: Rhodesain
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4852497
- Molecule type: Unknown
- Molecular weight: 571.67
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.23
- LogP: 4.83
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.25

## 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: Cc1ccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc2ccccc2)CCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4866378
- Molecule type: Unknown
- Molecular weight: 599.73
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.23
- LogP: 5.27
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae ATCC 700603 infected in BALB/c mouse pneumonia model assessed as reduction in lung bacterial load at 5 to 10 mg/kg, ip measured at 4 to 12 hrs
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5426750
- Molecular weight: 1192.56
- Heavy atoms: 85
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 403.28
- LogP: 1.23
- Rotatable bonds: 41
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5437492
- Molecular weight: 1178.53
- Heavy atoms: 84
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 403.28
- LogP: 0.84
- Rotatable bonds: 40
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.04

## 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 human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(NC(=O)c2cc(CN(C)CC(O)CO)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4543102
- Molecule type: Unknown
- Molecular weight: 503.56
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.45
- LogP: 2.51
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## 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 IC50; relation =; value 473.8; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: Cc1c(NC(=O)c2cc(CN(C)CCO)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4452790
- Molecule type: Unknown
- Molecular weight: 473.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.22
- LogP: 3.15
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of pGL3-miR-122 (unknown origin) promotor activity transfected in Huh-7 cells harboring HNF1alpha mutant assessed as reduction in luciferase activity at 25 uM after 48 hrs by Bright-glo luciferase assay
- Assay organism: Not specified
- Assay cell type: Huh-7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c(C(C)C)cc1S(=O)(=O)N(CC(O)Cn1nnc(-c2ccccn2)n1)c1ccccc1C
- Properties:
- ChEMBL ID: CHEMBL5179211
- Molecular weight: 536.66
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 123.33
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.33

## 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: COc1cc(C)c(C(C)C)cc1S(=O)(=O)N(C)c1ccccc1C
- Properties:
- ChEMBL ID: CHEMBL5196217
- Molecular weight: 347.48
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HUVEC cells assessed as cell growth inhibition measured after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CC(=O)N2CCN(Cc3ccc(F)cc3)CC2)c(=O)oc2cc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5183745
- Molecular weight: 678.7
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 159.33
- LogP: 3.04
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5700; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2cc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL3358557
- Molecule type: Small molecule
- Molecular weight: 444.42
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 135.78
- LogP: 2.01
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Toxoplasma gondii
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: O=C1CCCN[C@@H]1CCCn1cnc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4529460
- Molecule type: Unknown
- Molecular weight: 285.35
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.99
- LogP: 1.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4450228
- Molecule type: Unknown
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.38
- LogP: 0.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi Dm28c

## Reference Molecule A
- Canonical SMILES: O=C(NCc1cccs1)C1CCN(S(=O)(=O)N2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1416537
- Molecule type: Small molecule
- Molecular weight: 357.5
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 1.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.87

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; relation =; value -46.35; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(Br)cc1)C1CC(O)CN1C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1328231
- Molecule type: Small molecule
- Molecular weight: 419.28
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.87
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0