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: Evaluated for Ca++ dependent phosphodiesterase activity.
- Assay organism: Rattus norvegicus
- Target name: Phosphodiesterase 1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1nnc2c(NC(C)C)nc3ccc(Cl)cc3n12
- Properties:
- ChEMBL ID: CHEMBL72177
- Molecule type: Small molecule
- Molecular weight: 289.77
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCN(CC)c1nc2ccccc2n2cnnc12
- Properties:
- ChEMBL ID: CHEMBL7033
- Molecule type: Small molecule
- Molecular weight: 241.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.32
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GSK-3-beta-mediated Wnt signaling in human ReNcell VM cells transfected with TOPFlash assessed as increase of TCF activity at 3 uM after 24 hrs by luciferase assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: ReNcell VM
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL102714
- Preferred name: SB-216763
- Molecule type: Small molecule
- Molecular weight: 371.22
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.69

## 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: Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL1254896
- Molecule type: Small molecule
- Molecular weight: 377.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 3.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2c(CNC(=O)CCCN3CCN(c4ccccc4OC)CC3)nc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL258956
- Molecule type: Small molecule
- Molecular weight: 541.65
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.93
- LogP: 3.62
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97; units nM; pChEMBL 7.01
- type IC50; relation =; value 97.05; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: CCC1(CC)CC(CCN2CC3CN(c4ccccc4C#N)CC3C2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL5922287
- Molecular weight: 381.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.57
- LogP: 3.44
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for its activity to inhibit rat liver 2,3-oxidosqualene-lanosterol cyclase, activity expressed as Ki
- Assay organism: Rattus norvegicus
- Target name: Lanosterol synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC[C@@H]1CC[C@H]2[C@H](O)CCCN2C1
- Properties:
- ChEMBL ID: CHEMBL278521
- Molecule type: Small molecule
- Molecular weight: 295.51
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC[C@H]1CC[C@H]2[C@H](O)CCCN2C1
- Properties:
- ChEMBL ID: CHEMBL277446
- Molecule type: Small molecule
- Molecular weight: 295.51
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MDA-MB-468 cells after 48 hrs by fluorescence polarisation assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](N)CSCc1cc(B(O)O)ccc1N(CCCl)CCCl
- Properties:
- ChEMBL ID: CHEMBL4443379
- Molecule type: Unknown
- Molecular weight: 409.14
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.02
- LogP: 0.38
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: COc1cc(N(CCCl)CCCl)ccc1B1OC(C)(C)C(C)(C)O1
- Properties:
- ChEMBL ID: CHEMBL4467823
- Molecule type: Unknown
- Molecular weight: 374.12
- Heavy atoms: 24
- Hydrogen bond acceptors: 4
- TPSA: 30.93
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human TMPRSS6 at 100 nM by Michaelis-Menten analysis relative to control
- Assay organism: Homo sapiens
- Target name: Transmembrane protease serine 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL5592134
- Molecular weight: 783.04
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 192.05
- LogP: 5.14
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## 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: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL5563331
- Molecular weight: 829.02
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 209.12
- LogP: 5
- Rotatable bonds: 20
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of STK3/4 in C57BL/6 mouse assessed as decrease in Thr35phosphorylated-MOB1 protein level in liver at 10 mg/kg, ip administered for 1 hr by Western blotting analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
- Properties:
- ChEMBL ID: CHEMBL3893023
- Molecule type: Small molecule
- Molecular weight: 323.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.13
- LogP: 1.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## 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: OC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
- Properties:
- ChEMBL ID: CHEMBL5089132
- Molecule type: Unknown
- Molecular weight: 328.8
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.04
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidiabetic activity in Sprague-Dawley rat assessed as reduction in blood glucose AUC (0 to 120 mins) at 10 to 20 mg/kg, po administered 60 mins prior to glucose challenge by OGTT
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL4279126
- Molecule type: Small molecule
- Molecular weight: 366.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.99
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.79

## 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: CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL4288001
- Molecule type: Small molecule
- Molecular weight: 386.83
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.99
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pim1 in presence of 1 uM ATP
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
- Properties:
- ChEMBL ID: CHEMBL449471
- Molecule type: Small molecule
- Molecular weight: 313.36
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.34
- LogP: 2.69
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL493937
- Molecule type: Small molecule
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.56
- LogP: 2.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCCC1C3=O
- Properties:
- ChEMBL ID: CHEMBL4443083
- Molecule type: Unknown
- Molecular weight: 391.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48
- LogP: 4.57
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C(/CNCCCn2ccnc2)c2ccc(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4577066
- Molecule type: Unknown
- Molecular weight: 407.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.54
- LogP: 4.13
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration by stopped-flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)C1CC(c2ccc(Cl)cc2)=NO1
- Properties:
- ChEMBL ID: CHEMBL3110148
- Molecule type: Small molecule
- Molecular weight: 240.65
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.92
- LogP: 1.34
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 94500; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: O=C(NO)C1CC(c2ccc(OCc3ccccc3)cc2)=NO1
- Properties:
- ChEMBL ID: CHEMBL3110151
- Molecule type: Small molecule
- Molecular weight: 312.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.15
- LogP: 2.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 assessed as growth inhibition at 2 mg/ml after 24 hrs by disc agar diffusion method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C(CC#N)C3=O
- Properties:
- ChEMBL ID: CHEMBL3585637
- Molecule type: Small molecule
- Molecular weight: 343.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 78.16
- LogP: 4.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.75

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@@]23CC[C@H](C(C)(O)CO)[C@@](C)(CCC(=O)O)[C@@H]2CC[C@H]1C3
- Properties:
- ChEMBL ID: CHEMBL3585633
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.83
- LogP: 2.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase FKBP5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2cccc(OCC(=O)O)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2058228
- Molecule type: Small molecule
- Molecular weight: 642.68
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 171.81
- LogP: 4.54
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47200; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2058237
- Molecule type: Small molecule
- Molecular weight: 662.16
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 137.9
- LogP: 5.29
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full length CA6 by stopped-flow CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1055
- Preferred name: CHLORTHALIDONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 338.77
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 109.49
- LogP: 0.92
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1347; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: CCOc1ccc2nc(S(N)(=O)=O)sc2c1
- Properties:
- ChEMBL ID: CHEMBL18
- Preferred name: ETHOXZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 258.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.28
- LogP: 1.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Insecticidal activity against Bactrocera oleae exposed to 0.45 ug/cm2 compound for 12 hr assessed as insect mortality measured 72 hr post dose by petri dish exposure bioassay (Rvb = 2 +/- 2%)
- Assay organism: Bactrocera oleae
- Target name: Bactrocera oleae
- Target type: ORGANISM
- Target organism: Bactrocera oleae

## Reference Molecule A
- Canonical SMILES: COc1ccc2ccc(=O)oc2c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL52229
- Preferred name: OSTHOLE
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.61

## 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: COc1c2ccoc2cc2oc(=O)ccc12
- Properties:
- ChEMBL ID: CHEMBL24171
- Preferred name: BERGAPTEN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 216.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 2.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0