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 hedgehog signaling pathway in mouse Shh Light2 cells by Gli-dependent reporter gene assay
- Assay organism: Mus musculus
- Assay cell type: Shh Light II
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: O=C(NCC1(N2CCOCC2)CCCC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
- Properties:
- ChEMBL ID: CHEMBL1822465
- Molecule type: Small molecule
- Molecular weight: 491.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 99.86
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.58

## 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 IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: COC1CCN(C2(CNC(=O)N3CCC(c4nc(-c5ccc6ccccc6n5)no4)CC3)CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1822451
- Molecule type: Small molecule
- Molecular weight: 518.66
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.62
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant NEP by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Neprilysin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1Oc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL251804
- Molecule type: Small molecule
- Molecular weight: 387.5
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 3.94
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H](S)C(=O)N[C@@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL254900
- Molecule type: Small molecule
- Molecular weight: 219.31
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 0.92
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-ketanserin from 5-HT2A receptor in rat cortex by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL1917347
- Molecule type: Small molecule
- Molecular weight: 395.53
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 3.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8246; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CCN(CCCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL1917360
- Molecule type: Small molecule
- Molecular weight: 443.66
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.51
- LogP: 4.93
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Venezuelan equine encephalitis virus infected in human MRC5 cells assessed as inhibition of virus induced cytopathic effect
- Assay organism: Venezuelan equine encephalitis virus
- Assay cell type: MRC5
- Target name: Venezuelan equine encephalitis virus
- Target type: ORGANISM
- Target organism: Venezuelan equine encephalitis virus

## Reference Molecule A
- Canonical SMILES: O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2178720
- Preferred name: N-HYDROXYCYTIDINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 259.22
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 137.07
- LogP: -2.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]/c1=N\O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5395310
- Molecular weight: 469.92
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 149.53
- LogP: 1.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against Homo sapiens (human) HUVEC cells at 3.11 to 124 uM after 3 days by cell counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2263338
- Molecule type: Small molecule
- Molecular weight: 359.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.28
- LogP: 3.99
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.88

## 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: COc1ccc2c(c1)OC/C(=C\c1ccc(O)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL250404
- Molecule type: Small molecule
- Molecular weight: 282.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to KAT8 in human HT-29 cells assessed as stabilization of enzyme against thermal induced aggregation at 59 degreeC at 100 nM incubated for 4 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Histone acetyltransferase KAT8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc[nH]3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5437016
- Molecular weight: 357.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5426408
- Molecular weight: 295.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)cn1
- Properties:
- ChEMBL ID: CHEMBL4444112
- Molecule type: Unknown
- Molecular weight: 465.95
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 130.05
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL4458634
- Molecule type: Unknown
- Molecular weight: 479.97
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.05
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 9.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U-937 cells incubated for 24 hrs by MTT colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)SC2(Cc3ccc(CO)cc3C2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5269048
- Molecular weight: 263.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 1.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.36; units nM; pChEMBL 9.44

## Query Molecule B
- Canonical SMILES: O=C(O)CN1C(=O)SC2(Cc3ccc(CO)cc3C2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5274297
- Molecular weight: 307.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.91
- LogP: 0.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of gamma-[6-aminohexyl]-GTP-biotin from Influenza A virus A/Victoria/3/1975 (H3N2) N-terminal 6His-tagged PB2 (320 to 484 residues) expressed in Escherichia coli incubated for 1 hr by TR-FRET assay
- Assay organism: Influenza A virus (A/Victoria/3/1975(H3N2))
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c(F)cc(Cl)cc23)ncc1F
- Properties:
- ChEMBL ID: CHEMBL4450348
- Molecule type: Unknown
- Molecular weight: 432.86
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.9
- LogP: 4.86
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: Cc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4452493
- Molecule type: Unknown
- Molecular weight: 412.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.9
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin) assessed as hydrolysis of pNP-alpha-Glu into pNP measured for 10 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCCO[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3113850
- Molecule type: Small molecule
- Molecular weight: 401.33
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 138.34
- LogP: 2.3
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23980; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(OCCCCO[N+](=O)[O-])cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL471418
- Molecule type: Small molecule
- Molecular weight: 371.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.04
- LogP: 3.53
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H522 cells assessed as cell growth at 1 x 10'-5 M
- Assay organism: Homo sapiens
- Assay cell type: NCI-H522
- Target name: NCI-H522
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(c1)C1OC(=O)[C@H](Cc3ccc(NC(=O)COc4ccccc4)cc3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3586272
- Molecule type: Small molecule
- Molecular weight: 732.74
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 181.16
- LogP: 4.23
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.19

## 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: CCCCCCCCC(=O)Nc1ccc(C[C@H]2C(=O)OC3c4cc(C)cc(O)c4C4=C(C(=O)c5c(O[C@H]6C[C@@H](O)[C@@H](O)[C@H](C)O6)cccc5C4=O)N32)cc1
- Properties:
- ChEMBL ID: CHEMBL3586271
- Molecule type: Small molecule
- Molecular weight: 738.83
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 171.93
- LogP: 5.9
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse assessed as sedation at 0.1 to 1 mg/kg, iv measured at 15 mins post compound administration
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)CCc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
- Properties:
- ChEMBL ID: CHEMBL2023583
- Molecule type: Small molecule
- Molecular weight: 471.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.29
- LogP: 4.81
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.6

## 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(O)Cc1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1
- Properties:
- ChEMBL ID: CHEMBL2023581
- Molecule type: Small molecule
- Molecular weight: 457.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.29
- LogP: 4.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human FBPase expressed in Escherichia coli BL21 (DE3) incubated for 2 hrs by LC-MS analysis
- Assay organism: Homo sapiens
- Target name: Fructose-1,6-bisphosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])/C=C/c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL1984399
- Molecule type: Small molecule
- Molecular weight: 167.14
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 43.14
- LogP: 2.07
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## 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: N#Cc1ccc(/C=C/[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4593275
- Molecule type: Unknown
- Molecular weight: 174.16
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 66.93
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition against H+/K+ ATPase from porcine gastric mucosal membrane vesicles
- Assay tissue: Gastric mucosa
- Target name: Potassium-transporting ATPase
- Target type: PROTEIN COMPLEX
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccccc1C[S+]([O-])c1nc2c(n1-c1ccccn1)CCC2
- Properties:
- ChEMBL ID: CHEMBL348081
- Molecule type: Small molecule
- Molecular weight: 366.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.65

## 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 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: COc1cccnc1-n1ccnc1[S+]([O-])Cc1ccccc1N
- Properties:
- ChEMBL ID: CHEMBL348886
- Molecule type: Small molecule
- Molecular weight: 328.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.02
- LogP: 2.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as effect on Bcl-2 protein level at 30 to 100 uM incubated for 1 day by western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc4c(c3)CCNC4)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5431014
- Molecular weight: 475.4
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.27
- LogP: 4.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## 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: CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc4c(c3)CNC4)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5401467
- Molecular weight: 461.37
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.27
- LogP: 4.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0