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 VLA-4 receptor of Jurkat cells in BURJ assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Integrin alpha-4/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL366117
- Molecule type: Small molecule
- Molecular weight: 730.45
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 151.84
- LogP: 5.35
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2noc(O)n2)cc1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL365145
- Molecule type: Small molecule
- Molecular weight: 700.39
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 167.62
- LogP: 5.29
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Proteus vulgaris ATCC 6380 at 1 mg after 24 hrs by disk sensitivity assay
- Assay organism: Proteus vulgaris
- Target name: Proteus vulgaris
- Target type: ORGANISM
- Target organism: Proteus vulgaris

## Reference Molecule A
- Canonical SMILES: CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc([N+](=O)[O-])cc2)n(C)c1C
- Properties:
- ChEMBL ID: CHEMBL3248035
- Molecule type: Small molecule
- Molecular weight: 390.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 124.73
- LogP: 2.62
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## 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: CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(C(C)(C)C)cc2)n(C)c1C
- Properties:
- ChEMBL ID: CHEMBL3248025
- Molecule type: Small molecule
- Molecular weight: 401.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.59
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1cccc(NC(=O)CCl)c1
- Properties:
- ChEMBL ID: CHEMBL1170216
- Molecule type: Small molecule
- Molecular weight: 239.75
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5700; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: CCCCC(OC)c1cccc(NC(=O)NC(=O)CCl)c1
- Properties:
- ChEMBL ID: CHEMBL1171174
- Molecule type: Small molecule
- Molecular weight: 312.8
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 3.45
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in LPS-stimulated mouse RAW264.7 cells assessed as increase in histone H3 acetylation at > 0.1 uM pre-incubated for 30 mins before LPS stimulation for 24 hrs by Western blotting method
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL3329991
- Molecule type: Small molecule
- Molecular weight: 399.47
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.29
- LogP: 2.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- 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: CCn1c(C)c(CCNS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3329992
- Molecule type: Small molecule
- Molecular weight: 427.53
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.43
- LogP: 3.01
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV genotype 1b BK NS3/4A protease expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
- Assay organism: Hepatitis C virus (isolate BK)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL2203892
- Molecule type: Small molecule
- Molecular weight: 804.97
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 185.57
- LogP: 3.43
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.02; units nM; pChEMBL 10.8

## Query Molecule B
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)C[C@@H]1C[C@@H]1c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL2203882
- Molecule type: Small molecule
- Molecular weight: 821.99
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 191.56
- LogP: 4.48
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 10.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3792673
- Molecule type: Small molecule
- Molecular weight: 305.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3794104
- Molecule type: Small molecule
- Molecular weight: 325.8
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of neurite outgrowth in Wistar rat Cortical neuron cells assessed as increase in number of branch points incubated for 3 days by DAPI staining based high-content screening method
- Assay organism: Rattus norvegicus
- Assay cell type: Cortical neurone
- Target name: Cortical neurone
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H](N)Cn1ccc2cc(OCc3ccc(F)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5402983
- Molecular weight: 298.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.18
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## 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: C[C@H](Cn1ccc2cc(OCc3ccccc3)ccc21)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5399549
- Molecular weight: 334.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.4
- LogP: 4.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Hippocampus
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(-c2cc3cc(OCCOCCOCC[18F])ccc3o2)cn1
- Properties:
- ChEMBL ID: CHEMBL1258462
- Molecule type: Small molecule
- Molecular weight: 387.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.96
- LogP: 3.94
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## 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: CNC1(c2ccccc2Cl)CCCCC1=O
- Properties:
- ChEMBL ID: CHEMBL742
- Preferred name: KETAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 237.73
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 2.9
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against kanamycin-resistant Escherichia coli JR67 at 30 ug/disc by dilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: NCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL229757
- Molecule type: Small molecule
- Molecular weight: 379.41
- Heavy atoms: 26
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 232.56
- LogP: -6
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.22

## 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: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CNC(=O)CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL229811
- Molecule type: Small molecule
- Molecular weight: 380.4
- Heavy atoms: 26
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 226.77
- LogP: -5.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccccc3)CC2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4088197
- Molecule type: Small molecule
- Molecular weight: 381.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 3.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of PKNB(M.tuberculosis)
- Assay organism: Mycobacterium tuberculosis
- Target name: Serine/threonine-protein kinase PknB
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CC1=C(C#N)[C@@H](c2ccc3[nH]nc(C)c3c2)C(C#N)=C(c2ccc(Cl)cc2)N1
- Properties:
- ChEMBL ID: CHEMBL4522773
- Preferred name: BAY-827
- Molecule type: Unknown
- Molecular weight: 385.86
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.29
- LogP: 4.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.65

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3589752
- Preferred name: IPP/CNRS-A017
- Molecule type: Small molecule
- Molecular weight: 403.4
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.17
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Zaire ebolavirus infected in african green monkey assessed as reduction in viral infection preincubated for 1 hr followed by viral infection 1 hr and measured after 8 days by crystal violet staining based plaque assay
- Assay organism: Zaire ebolavirus
- Assay cell type: Vero E6
- Target name: Zaire ebolavirus
- Target type: ORGANISM
- Target organism: Zaire ebolavirus

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5169358
- Molecular weight: 486.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 5.5
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8070; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CCOc1ccc(NC(=O)CSc2nnc(COc3cccc(N(C)C)c3)n2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5193528
- Molecular weight: 503.63
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 81.51
- LogP: 5.04
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged FP probe addition and measured after 30 mins by SDS-PAGE fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Palmitoleoyl-protein carboxylesterase NOTUM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C2CN(Cc3ccc(Cl)cc3)CCN2C(=O)N1OC(=O)N1CCOc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4174188
- Molecule type: Small molecule
- Molecular weight: 456.89
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.63
- LogP: 2.74
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CCN(C(=O)ON3C(=O)C4CN(Cc5ccccc5Cl)CCN4C3=O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4163486
- Molecule type: Small molecule
- Molecular weight: 513.98
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 85.87
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Triticum aestivum assessed as inhibition of coleoptiles growth at 1 mM
- Assay organism: Triticum aestivum
- Target name: Triticum aestivum
- Target type: ORGANISM
- Target organism: Triticum aestivum

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1OC(=O)CC(C)(C)O)[C@]31CO1
- Properties:
- ChEMBL ID: CHEMBL520531
- Molecule type: Small molecule
- Molecular weight: 398.45
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 128.98
- LogP: -0.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2
- Properties:
- ChEMBL ID: CHEMBL440357
- Preferred name: HT-2 TOXIN
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.82
- LogP: 1.12
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of adipogenesis in mouse 3T3L1 cells assessed as increase in lipid accumulation after 7 days by Oil red O staining
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: 3T3-L1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CSc1nc(SCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL1172425
- Molecule type: Small molecule
- Molecular weight: 414.58
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.08
- LogP: 5.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## 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: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1