jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida glabrata 20/I at 500 micromol/L after 24 to 48 hrs by broth microdilution method
- Assay organism: Nakaseomyces glabratus
- Target name: Nakaseomyces glabratus
- Target type: ORGANISM
- Target organism: Nakaseomyces glabratus

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)Oc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3104308
- Molecule type: Small molecule
- Molecular weight: 401.76
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 5.29
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- 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: CCOP(=O)(OCC)Oc1ccc(Br)cc1C(=O)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3104298
- Molecule type: Small molecule
- Molecular weight: 462.66
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 5.91
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to TTR K15A mutant tetramer in human plasma assessed as covalent chemoselective amide bond formation with residue-15 of TTR subunit at 7.2 uM after 18 hrs by RP-HPLC analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/c2cccc(C(=O)Oc3ccc(F)cc3)c2)cc(C)c1O
- Properties:
- ChEMBL ID: CHEMBL1213031
- Molecule type: Small molecule
- Molecular weight: 362.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## 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=C(Sc1ccccc1)c1cccc(/C=C/c2cc(Br)c(O)c(Br)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1213659
- Molecule type: Small molecule
- Molecular weight: 490.22
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 7.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: COLO 201
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL44
- Preferred name: GENISTEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2=CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2c(O)c(cc3c2SCC(=O)N3)NC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL5289854
- Molecular weight: 707.89
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 163.29
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of electrically evoked contractions of GPI (Guinea pig ileum)
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1COCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL339725
- Molecule type: Small molecule
- Molecular weight: 573.65
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 177.08
- LogP: 0.39
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41.7; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: CC1(C)OCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL338113
- Molecule type: Small molecule
- Molecular weight: 551.64
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 168.29
- LogP: 0.43
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Passive diffusion assessed as absorption potential across Caco-2 cell membrane
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)c1ccnn1CCc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL392934
- Molecule type: Small molecule
- Molecular weight: 360.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## 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)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL399605
- Molecule type: Small molecule
- Molecular weight: 348.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 4.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- 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: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL464859
- Preferred name: NECA
- Molecule type: Small molecule
- Molecular weight: 308.3
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.41
- LogP: -1.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.38; units nM; pChEMBL 8.86

## Query Molecule B
- Canonical SMILES: Nc1sc(-c2ccc(C(=O)NCC#Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5181245
- Molecular weight: 845.86
- Heavy atoms: 61
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 197.74
- LogP: 6.19
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells assessed as cell growth inhibition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CCCCCCCCC[C@H](O)[C@@H](C)N
- Properties:
- ChEMBL ID: CHEMBL226604
- Preferred name: CLAVAMINOL A
- Molecule type: Small molecule
- Molecular weight: 201.35
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 2.84
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cytoplasmic membrane depolarization in Klebsiella pneumonia assessed as increase in fluorescence intensity at 2 times of MIC measured upto 40 mins by DiSC35 dye based fluorescence method
- Assay organism: Klebsiella pneumoniae
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CCCCCCCCn1cc(C(=O)OCC)c(=O)c2cc(F)c([C-](C#N)C(=O)OCC)cc21.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5564707
- Molecular weight: 480.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 98.39
- LogP: 1.69
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.2

## 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: CCOC(=O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2cc([C-](C#N)C(=O)OCC)c(F)cc2c1=O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5566730
- Molecular weight: 527.31
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 98.39
- LogP: 1.69
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCl)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL67532
- Molecule type: Small molecule
- Molecular weight: 399.88
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.78
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL2449003
- Preferred name: ENDO-ATROPINE
- Molecule type: Small molecule
- Molecular weight: 289.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 1.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 9.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor.
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL128
- Preferred name: SUMATRIPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL292779
- Molecule type: Small molecule
- Molecular weight: 432.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.98
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
- Assay organism: Influenza A virus (A/Anhui/1/2005(H5N1))
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2ccc(OC)cc2)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4871590
- Molecule type: Unknown
- Molecular weight: 462.55
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 138.02
- LogP: 1.86
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 567; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNC/C=C/c2ccccc2)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4853849
- Molecule type: Unknown
- Molecular weight: 458.56
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 128.79
- LogP: 2.37
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-hypertensive effect in anaesthetized Wistar rat assessed as blood-pressure-lowering effect at 3 mg/kg, iv relative to control
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C2CCNCC2)n1
- Properties:
- ChEMBL ID: CHEMBL5723011
- Molecular weight: 419.46
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 113.77
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.39

## 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: Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C2CCCNC2)n1
- Properties:
- ChEMBL ID: CHEMBL5722939
- Molecular weight: 419.46
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 113.77
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of enterokinase activated recombinant mouse C-terminal His6-tagged KLK7 (Gln22 to Arg249 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
- Assay organism: Mus musculus
- Target name: Kallikrein-7
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1=NC(c2cn(S(=O)(=O)c3c(Cl)cccc3Cl)c3ccc(C)cc23)CN1
- Properties:
- ChEMBL ID: CHEMBL4528949
- Molecule type: Unknown
- Molecular weight: 422.34
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.46
- LogP: 4.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC1=NC(c2cn(S(=O)(=O)c3cccs3)c3ccc(C)cc23)CN1
- Properties:
- ChEMBL ID: CHEMBL4438568
- Molecule type: Unknown
- Molecular weight: 359.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.46
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in serum triglyceride level in Zucker fa/fa rat at 10 mg/kg, po after 60 days
- Assay organism: Rattus norvegicus
- Assay tissue: Serum
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL239703
- Molecule type: Small molecule
- Molecular weight: 551.84
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 131.77
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL111
- Preferred name: RIMONABANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 463.8
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 5.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR tyrosine kinase activity in EGF-stimulated human A431 cells after 60 mins by ELISA
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL1095465
- Molecule type: Small molecule
- Molecular weight: 454.33
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 98.08
- LogP: 4.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.62