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 Abl kinase
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(-n3ccnc3)nc21
- Properties:
- ChEMBL ID: CHEMBL455384
- Molecule type: Small molecule
- Molecular weight: 483.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.52
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.63; units nM; pChEMBL 8.79

## Query Molecule B
- Canonical SMILES: COCCOc1nc(Nc2ccc(P(C)(C)=O)cc2)c2ncn(/C=C/c3c(C)cccc3C)c2n1
- Properties:
- ChEMBL ID: CHEMBL461767
- Molecule type: Small molecule
- Molecular weight: 491.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.16
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(CC1=C(C)[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1=O)OC
- Properties:
- ChEMBL ID: CHEMBL2386703
- Molecule type: Small molecule
- Molecular weight: 538.63
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 134.66
- LogP: 2.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31800; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: COC(=O)CC1=C(C)C2=C[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1=O
- Properties:
- ChEMBL ID: CHEMBL2386701
- Molecule type: Small molecule
- Molecular weight: 462.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 116.2
- LogP: 2.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human recombinant dopamine receptor D3
- Assay organism: Homo sapiens
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1ccccc1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL366265
- Preferred name: ETOLOXAMINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 283.42
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4667; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
- Assay organism: Homo sapiens
- Target name: Hexokinase-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@](C)(O)C2)cn1
- Properties:
- ChEMBL ID: CHEMBL4590983
- Molecule type: Unknown
- Molecular weight: 342.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.37
- LogP: 2.96
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CNC(=O)Nc1cc(Oc2cncc(C)c2)c(CCCCO)cn1
- Properties:
- ChEMBL ID: CHEMBL4529355
- Molecule type: Unknown
- Molecular weight: 330.39
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.37
- LogP: 2.64
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cap/HCV-mediated translation in mouse Krebs2 cell free extract expressing FF/HCV/IRES-Ren mRNA reporter transcript assessed as reduction in luciferase production at 20 uM after 60 mins
- Assay organism: Mus musculus
- Assay cell type: Krebs2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C=C[C@H](O)[C@@](O)(COC(=O)c2ccccc2)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4080462
- Molecule type: Small molecule
- Molecular weight: 364.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.36
- LogP: 0.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## 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: CC(=O)O[C@H]1C=C[C@H](Cl)[C@](O)(COC(=O)c2ccccc2)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4096044
- Molecule type: Small molecule
- Molecular weight: 340.76
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 1.04
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against LTB4 receptor in human Neutrophil incubated for 10 mins by liquid scintillation spectrometry
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: Leukotriene B4 receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL292782
- Molecule type: Small molecule
- Molecular weight: 600.6
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 143.5
- LogP: 6.58
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/CCCCOc2ccc(C(=O)c3ccc(O)c(C(C)=O)c3)cc2CCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5431150
- Molecular weight: 516.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.13
- LogP: 6.11
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
- Target name: cGMP-specific 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccc(Cl)cc2)N2C1=N[C@@H]1CCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL24653
- Molecule type: Small molecule
- Molecular weight: 469.98
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.73
- LogP: 4.56
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
- Properties:
- ChEMBL ID: CHEMBL192
- Preferred name: SILDENAFIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 474.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.42
- LogP: 1.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3805943
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.68
- LogP: 3.58
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6309.57; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(C)cc(OCC(=O)Nc3ccc(Cl)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3805470
- Molecule type: Small molecule
- Molecular weight: 356.81
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Echinococcus multilocularis metacestode assessed as increase in alkaline phosphatase activity at 40 uM within 4 days
- Assay organism: Echinococcus multilocularis
- Assay tissue: Metacestode
- Target name: Echinococcus multilocularis
- Target type: ORGANISM
- Target organism: Echinococcus multilocularis

## Reference Molecule A
- Canonical SMILES: CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL566534
- Preferred name: ARTEMETHER
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 298.38
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 2.84
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.7

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

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

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL361497
- Preferred name: ARTESUNATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 384.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100.52
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 5HT4C receptor expressed in a cell line expressing receptor at 10 fold physiological-level assessed as cAMP accumulation
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL2059590
- Molecule type: Small molecule
- Molecular weight: 466.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.71
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL76370
- Preferred name: TEGASEROD
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 301.39
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 85.29
- LogP: 2.81
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rabbit testis recombinant ACE C domain
- Assay organism: Oryctolagus cuniculus
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL435360
- Molecule type: Small molecule
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 2.45
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## 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 Ki; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL213105
- Molecule type: Small molecule
- Molecular weight: 472.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.57
- LogP: 3.19
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tagged human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.01% Tween20 and 2% DMSO by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Neutrophil cytosol factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc2cc(OCCOCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL5410142
- Molecular weight: 471.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.22
- LogP: 3.21
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL5419067
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 3.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9 in supersomes (unknown origin) using MFC as substrate after 30 mins
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3330260
- Molecule type: Small molecule
- Molecular weight: 463.56
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 129.97
- LogP: 4.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
- Properties:
- ChEMBL ID: CHEMBL3330409
- Molecule type: Small molecule
- Molecular weight: 477.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.18
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU-145 cells assessed as cell viability for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1c(CC=C(C)C)cc(/C=C/C(=O)N[C@@H](CO)C(=O)OCc2ccccc2)cc1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4860829
- Molecule type: Unknown
- Molecular weight: 519.64
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.93
- LogP: 4.86
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35800; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccc(/C=C/C(=O)N[C@H](C(=O)OCc2ccccc2)[C@@H](C)O)cc1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4849506
- Molecule type: Unknown
- Molecular weight: 465.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.93
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium channel protein type 1 subunit alpha/beta-1/beta-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C
- Properties:
- ChEMBL ID: CHEMBL4639987
- Molecule type: Unknown
- Molecular weight: 445.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
- Properties:
- ChEMBL ID: CHEMBL5286829
- Molecular weight: 372.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.17
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.32