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: Inhibitory activity against IGF1R
- Assay organism: Homo sapiens
- Target name: Insulin-like growth factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL436509
- Molecule type: Small molecule
- Molecular weight: 432.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.16
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CN1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL199723
- Molecule type: Small molecule
- Molecular weight: 460.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.16
- LogP: 3.23
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: Cl.O=C(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4279550
- Molecule type: Small molecule
- Molecular weight: 329.87
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13080; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: COc1cccc(C(=O)CCCN2CCC(Cc3ccccc3)CC2)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL4280664
- Molecule type: Small molecule
- Molecular weight: 387.95
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 5.03
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C/C(=C\c2ccc(N(C)C)cc2[N+](=O)[O-])C(=NO)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1
- Properties:
- ChEMBL ID: CHEMBL4476547
- Molecule type: Unknown
- Molecular weight: 480.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 128.59
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCOC(OCC)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(OCC)OCC)cc3)C2=NO)cc1
- Properties:
- ChEMBL ID: CHEMBL4438885
- Molecule type: Unknown
- Molecular weight: 508.66
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 72.75
- LogP: 6.07
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug distribution in wild type C57BL6 mouse kidney at 2 mg/kg, ip thrice a week for 2 weeks observed after 4 hrs post last dose by HPLC/MS/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(CNC(=O)Cc2cn(CCCCC3=CC4Cc5nc6cc(Cl)ccc6c(N)c5C(C3)C4)nn2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4744528
- Molecule type: Unknown
- Molecular weight: 587.12
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 128.18
- LogP: 5.48
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.17

## 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: COc1cc(CNC(=O)CCCCCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4754487
- Molecule type: Unknown
- Molecular weight: 548.13
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.48
- LogP: 7.28
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in mouse assessed as protection against subcutaneous pentylenetetrazol-induced seizures at 300 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc2nc(NC(=O)CCC(=O)c3ccccc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL2153567
- Molecule type: Small molecule
- Molecular weight: 352.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

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

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

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

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity against mouse RAW246.7 cells assessed as inhibition of LPS-induced nitrite accumulation treated 1 hr before LPS challenge assessed after 24 hrs
- Assay organism: Mus musculus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2c(O[C@@H]3OC[C@](O)(CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
- Properties:
- ChEMBL ID: CHEMBL497767
- Preferred name: CILIATOSIDE A
- Molecule type: Small molecule
- Molecular weight: 776.7
- Heavy atoms: 55
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 19
- TPSA: 260.21
- LogP: -1.33
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27100; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: COc1cc2c(O[C@@H]3OC[C@](O)(CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
- Properties:
- ChEMBL ID: CHEMBL445172
- Preferred name: CILIATOSIDE B
- Molecule type: Small molecule
- Molecular weight: 908.81
- Heavy atoms: 64
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 23
- TPSA: 319.13
- LogP: -2.87
- Rotatable bonds: 13
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as inhibition of virus-induced cytopathic effect after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 2
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: COC(=O)CS(=O)(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
- Properties:
- ChEMBL ID: CHEMBL4294198
- Molecule type: Small molecule
- Molecular weight: 477.5
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 155.06
- LogP: 3.32
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

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

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

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCC1CC1
- Properties:
- ChEMBL ID: CHEMBL4283721
- Molecule type: Small molecule
- Molecular weight: 484.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.72
- LogP: 4.99
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](NC(=O)c1ccc2c(ccn2S(=O)(=O)c2cccc3ccccc23)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4466393
- Molecule type: Unknown
- Molecular weight: 468.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.17
- LogP: 5.91
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 513; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
- Properties:
- ChEMBL ID: CHEMBL549748
- Preferred name: TETRAC
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 747.83
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 5.23
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL214767
- Molecule type: Small molecule
- Molecular weight: 406.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.01
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 192; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL214768
- Molecule type: Small molecule
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.78
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(C(c2ccccc2)C2CCC3CN2CCN3c2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL189095
- Molecule type: Small molecule
- Molecular weight: 418.58
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 6.32
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 672; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: c1ccc(C(c2ccccc2)C2CCC3CN2CCN3c2cccc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL186918
- Molecule type: Small molecule
- Molecular weight: 418.58
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 6.32
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in CD1 mouse assessed as increase in nitrotyrosine formation in liver at 600 mg/kg, po measured after 12 hrs by hematoxylin and eosin staining based optical microscopy
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4800549
- Molecule type: Unknown
- Molecular weight: 363.39
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.6
- LogP: 0.67
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

## 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(CNS(=O)(=O)c1ccccc1C(=O)NCCc1ccc(O)c(O)c1)Nc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4800229
- Molecule type: Unknown
- Molecular weight: 485.52
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 165.06
- LogP: 1.69
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDC7
- Assay organism: Homo sapiens
- Target name: Cell division cycle 7-related protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)[C@H]1CC[C@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2062937
- Molecule type: Small molecule
- Molecular weight: 370.89
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.73
- LogP: 3.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.32; units nM; pChEMBL 9.5

## Query Molecule B
- Canonical SMILES: O[C@H]1CC[C@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2062936
- Molecule type: Small molecule
- Molecular weight: 343.82
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 3.39
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 9.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxic activity against human MCF7 cells assessed as inhibition of cell proliferation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)c(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3797947
- Molecule type: Small molecule
- Molecular weight: 464.3
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 145.55
- LogP: 0.44
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.28

## 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 IC50; relation =; value 10120; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL456
- Preferred name: ETHACRYNIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 303.14
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
- Assay organism: Bos taurus
- Target name: Chymotrypsinogen A
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=C(CCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL60241
- Molecule type: Small molecule
- Molecular weight: 347.82
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 3.29
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL302387
- Molecule type: Small molecule
- Molecular weight: 301.77
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 2.84
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Fe3+ chelating activity in Pseudomonas aeruginosa PAO1 assessed as increase in pyoverdine production at 2.5 to 50 uM incubated for 24 hrs by fluorescence microplate reader
- Assay organism: Pseudomonas agarici
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)c(OCc2ccccc2)c(C(=O)NCCCCCCCCNc2ccnc3cc(Cl)ccc23)n1C
- Properties:
- ChEMBL ID: CHEMBL5618616
- Molecular weight: 561.13
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.25
- LogP: 6.66
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.17

## 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: CCCCCCCc1[nH]c2ccccc2c(=O)c1O
- Properties:
- ChEMBL ID: CHEMBL2426244
- Molecule type: Small molecule
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1