jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa at 2000 ug after 24 hr by disk diffusion method relative to control
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: COc1ccc(/N=N/c2cc(/C=N/c3ccccc3OC)c(O)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2235743
- Molecule type: Small molecule
- Molecular weight: 391.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85
- LogP: 5.58
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.42

## 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: COc1ccc(/N=N/c2cc(/C=N/c3cccc(OC)c3)c(O)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2235742
- Molecule type: Small molecule
- Molecular weight: 391.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85
- LogP: 5.58
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioligand
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)CC1)O2.Cl
- Properties:
- ChEMBL ID: CHEMBL1203299
- Molecule type: Small molecule
- Molecular weight: 450.99
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc(CCN2CCC3(CC2)CC(=O)c2cc(NS(C)(=O)=O)ccc2O3)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1203296
- Molecule type: Small molecule
- Molecular weight: 544.1
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 121.88
- LogP: 2.89
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Evaluated for inhibition of glutathione reductase.; No inhibition
- Assay organism: Saccharomyces cerevisiae
- Target name: Glutathione reductase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)C1=NN(CC(=O)O)C(=O)CC1CC2
- Properties:
- ChEMBL ID: CHEMBL422284
- Molecule type: Small molecule
- Molecular weight: 272.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.97
- LogP: 1.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.89

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)C1C(=O)NN=C2c3ccccc3CCCC21
- Properties:
- ChEMBL ID: CHEMBL136107
- Molecule type: Small molecule
- Molecular weight: 258.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.76
- LogP: 1.17
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S3 based fluorescence polarization anisotrophy saturation binding assay
- Assay organism: Homo sapiens
- Target name: Son of sevenless homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4cnc(N)nc4C)cc(Cl)cc32)cc(C)c1F
- Properties:
- ChEMBL ID: CHEMBL4208983
- Molecule type: Small molecule
- Molecular weight: 492
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.89
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F
- Properties:
- ChEMBL ID: CHEMBL4214703
- Molecule type: Small molecule
- Molecular weight: 479
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.77
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H] batrachotoxinin from rat sodium channel site 2 measured after 60 mins by scintillation counter method
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2COCc3cn(nn3)C[C@H]3O[C@H](CCN(CCc4ccc5ccccc5c4)CC[C@H]1O2)[C@H](OCCC(C)C)[C@H]1OC(C)(C)O[C@H]13
- Properties:
- ChEMBL ID: CHEMBL4562303
- Molecule type: Unknown
- Molecular weight: 835.1
- Heavy atoms: 60
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 117.02
- LogP: 6.72
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL439496
- Preferred name: VERATRIDINE
- Molecule type: Small molecule
- Molecular weight: 673.8
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 178.61
- LogP: 1.36
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of porcine tubulin polymerization at 6 uM measured every 1 minute for 40 mins in presence of GTP by spectrophotometric method
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c3[nH]c4ccccc4c3cc[n+]2CC(=O)c2ccc3ccccc3c2)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4078848
- Molecule type: Small molecule
- Molecular weight: 523.43
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.97
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.28

## 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: COc1ccc(C(=O)C[n+]2ccc3c4ccccc4n(Cc4ccc(Cl)cc4)c3c2)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4062321
- Molecule type: Small molecule
- Molecular weight: 521.84
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.11
- LogP: 2.68
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of OFQ/nociceptin-induced suppression of cAMP accumulation up to 20 uM preincubated for 15 mins followed by OFQ/nociceptin addition by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3809510
- Molecule type: Protein
- Molecular weight: 939.13
- Heavy atoms: 67
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 12
- TPSA: 407.97
- LogP: -2
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## 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[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3810101
- Molecule type: Protein
- Molecular weight: 897.1
- Heavy atoms: 64
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 12
- TPSA: 404.89
- LogP: -2.18
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1927088
- Molecule type: Small molecule
- Molecular weight: 378.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.78
- LogP: 2.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
- Properties:
- ChEMBL ID: CHEMBL104593
- Molecule type: Small molecule
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 1.64
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prelamin-A/C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2397.71; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of clonogenic survival of tumor necrosis factor-resistant human MCF7 cells at 0.1 to 20 uM after 10 days by microscopy
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCNC(=O)[C@H](CO)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL558137
- Molecule type: Small molecule
- Molecular weight: 390.61
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 4.95
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.31

## 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: CCCCCCCCCCCCCCNC(=O)[C@H](CO)NC(=O)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL563596
- Molecule type: Small molecule
- Molecular weight: 410.64
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 4.86
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human NCI-H727 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: NCI-H727
- Target name: NCI-H727
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.51; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: Fc1cc(-c2cc[nH]/c(=N/c3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL585951
- Molecule type: Small molecule
- Molecular weight: 502.55
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.69
- LogP: 2.7
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human L02 cells after 48 hrs in the dark by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=P(NCCCl)(NCCCl)Oc1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([nH]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL1076993
- Molecule type: Small molecule
- Molecular weight: 937.09
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.72
- LogP: 14.43
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.07

## 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: Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OP(=O)(NCCCl)NCCCl)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL1076995
- Molecule type: Small molecule
- Molecular weight: 875.84
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.72
- LogP: 13.39
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Bacteroides thetaiotaomicron strain: VPI-5482 for biotransformation. The drug concentrations were measured before and after a 12-h incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: Bacteroides thetaiotaomicron
- Target name: Acetyl esterase (Acetylxylosidase)
- Target type: SINGLE PROTEIN
- Target organism: Bacteroides thetaiotaomicron

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL46102
- Preferred name: ROXATIDINE ACETATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 2.12
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolized label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound metabolized; comment The Oberved Biotransformation Of Drug Roxatidine Acetate Was Proven To Be Mediated By Bt_0152.
- type Bacterial Biotransformation; text Compound metabolized; comment Putative Metabolite Identification: The Observed Biotransformation Of Drug Roxatidine Acetate Into Metabolite With M/Z 306.19 Was Proven To Be Mediated By Bt_0152.

## Query Molecule B
- Canonical SMILES: COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
- Properties:
- ChEMBL ID: CHEMBL1502
- Preferred name: PANTOPRAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.32
- LogP: 2.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was evaluated for the inhibitory potencies using human Endothelial nitric oxide synthase
- Target name: Nitric oxide synthase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)SCCF
- Properties:
- ChEMBL ID: CHEMBL148951
- Molecule type: Small molecule
- Molecular weight: 122.17
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.87
- LogP: 0.58
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1260; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: CNC(=N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL256147
- Preferred name: TILARGININE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 188.23
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 111.23
- LogP: -1.08
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse L1210 cells allografted in mouse at 100 to 400 mg/kg
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1OCC/C1=C\OCCCCCCCCCCO/C=C1\CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL3274879
- Molecule type: Small molecule
- Molecular weight: 366.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 3.8
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.21

## 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=C1OCC/C1=C\OCCCCCO/C=C1\CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL3274517
- Molecule type: Small molecule
- Molecular weight: 296.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 1.85
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0