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: Antimicrobial activity against Trypanosoma brucei
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: Clc1ccc2[nH]c3nc4ccccc4c-3cc2c1
- Properties:
- ChEMBL ID: CHEMBL119475
- Molecule type: Small molecule
- Molecular weight: 252.7
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.47
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## 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: Cn1c2nc3ccccc3c-2cc2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL440898
- Molecule type: Small molecule
- Molecular weight: 311.18
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 4.59
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at recombinant GluA3 receptor flop isoform expressed in Xenopus oocytes
- Assay cell type: Oocyte
- Target name: Glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1onc(C(=O)O)c1C[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL602962
- Molecule type: Small molecule
- Molecular weight: 214.18
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 126.65
- LogP: -0.36
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL575060
- Preferred name: GLUTAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 147.13
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.74
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(NC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)sc2-c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4544950
- Molecule type: Unknown
- Molecular weight: 553.65
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 46.62
- LogP: 7.59
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2cc(F)cc(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4532149
- Molecule type: Unknown
- Molecular weight: 558.48
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.23
- LogP: 7.91
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Sodium- and chloride-dependent GABA transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.O=C(O)C1CCCN(CCO/N=C/c2sccc2-c2ccc(Cl)cc2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL4555282
- Molecule type: Unknown
- Molecular weight: 463.81
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.13
- LogP: 5.29
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28.18; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: Cl.O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL4452694
- Molecule type: Unknown
- Molecular weight: 441.33
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 4.72
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disruption of microtubule network in human HCT116 cells assessed as microtubule condensation at 50 nM incubated for 18 hrs by FITC/DAPI staining-based confocal microscopic analysis
- Assay organism: Homo sapiens
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## 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: Cc1cc(C)c(CNc2nc(Cl)nc3c2ncn3C2CCCC2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4557538
- Molecule type: Unknown
- Molecular weight: 372.86
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.49
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
- Target name: C-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1csc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2207095
- Molecule type: Small molecule
- Molecular weight: 404.9
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.88
- LogP: 4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: Cn1nnnc1Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2207099
- Molecule type: Small molecule
- Molecular weight: 433.71
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.66
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus 1 3B harboring integrase T124A mutant gene infected in human MT2 cells assessed as inhibition of virus induced cytopathic effect selected after 14 passages measured after 2 to 3 days by PCR
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+]
- Properties:
- ChEMBL ID: CHEMBL518520
- Preferred name: RALTEGRAVIR POTASSIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 482.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 155.07
- LogP: -2.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.26; units nM; pChEMBL 9.59

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1213165
- Preferred name: DOLUTEGRAVIR SODIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: -2.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 9.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Varicella zoster virus Ellen infected in human MRC5 cells assessed as inhibition of viral replication by viral reduction plaque assay
- Assay organism: Human alphaherpesvirus 3
- Assay cell type: MRC5
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
- Properties:
- ChEMBL ID: CHEMBL1540
- Preferred name: PENCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.26
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

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

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

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: CMC
- Label type: binary
- Binary semantics: activity
- Assay description: Critical micelle concentration of the compound by wilhelmy method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2333719
- Molecule type: Small molecule
- Molecular weight: 348.48
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 1.72
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- 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 CMC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCOc1ccc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2333728
- Molecule type: Small molecule
- Molecular weight: 384.47
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.61
- LogP: 1.6
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MAO-A (unknown origin) expressed in mouse GL26 cells using 14C 5-hydroxytryptamine as substrate pre-incubated for 20 mins followed by substrate addition measured after 20 mins by liquid scintillation spectroscopy
- Assay organism: Homo sapiens
- Assay cell type: GL26
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN(C)CCCOc1cccc(NC(=O)CCCCCCC(=O)NO)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5193384
- Molecular weight: 423.94
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 3.46
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23300; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: C#CCN(C)CCCOc1cc(NC(=O)CCCCCCCC(=O)NO)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5187984
- Molecular weight: 437.97
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 3.85
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Aspergillus clavatus MTCC 1323
- Assay organism: Aspergillus clavatus
- Target name: Aspergillus clavatus
- Target type: ORGANISM
- Target organism: Aspergillus clavatus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=N/c2nc3ccccc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL318228
- Molecule type: Small molecule
- Molecular weight: 254.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.48
- LogP: 3.75
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: C(=N\c1nc2ccccc2s1)/c1ccco1
- Properties:
- ChEMBL ID: CHEMBL4076801
- Molecule type: Small molecule
- Molecular weight: 228.28
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.39
- LogP: 3.64
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human poliovirus 1 strain Sabin infected in african green monkey Vero cells assessed as inhibition of virus-induced cytopathic effect after 3 days by MTS-based CPE reduction assay
- Assay organism: Poliovirus 1
- Assay cell type: Vero
- Target name: Poliovirus 1
- Target type: ORGANISM
- Target organism: Poliovirus 1

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL283403
- Preferred name: ENVIROXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.57
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1163676
- Molecule type: Small molecule
- Molecular weight: 436.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 5.92
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescence Polarization Assay: Fluorescence polarization (FP) data were measured on a microplate reader (Tecan Infinite M1000, Mannedorf, Switzerland) at 27° C. For Kd measurements, serially diluted protein in FP buffer (25 mM Tris pH 8, 150 mM NaCl, 1 mM DTT, and 0.02% (w/v) NaN3) supplemented with 0.1 mg/mL bovine IgG (Sigma) and 0.5 mM THESIT (Fluka) is dispensed into HE low-volume, black 96-well plates (Molecular Devices) and mixed with 3 nM of fluorescently labeled peptide, F*-STA02, pre-equilibrated with FP buffer in the dark for 10-15 minutes. Plates were mixed by vibration, centrifuged for 2 minutes at 1200 g to remove air bubbles and allowed to equilibrate for 30 minutes at room temperature before measurement. For competition binding experiments, protein at a concentration of 1-3×Kd was equilibrated with 3 nM fluorescently labeled reporter peptide for 30 minutes at room temperature. Unlabeled competitor peptides were serially diluted and mixed with the protein-reporter mix. Plates were mixed by vibration, centrifuged at 1200 g for 2 minutes and allowed to equilibrate at room temperature for 30 minutes before measurement.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)Cc2ccccc2-c2nnc(S)n21
- Properties:
- ChEMBL ID: CHEMBL1344136
- Molecule type: Small molecule
- Molecular weight: 231.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.71
- LogP: 2.53
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 779; units nM; pChEMBL 6.11; comment 986788

## Query Molecule B
- Canonical SMILES: CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
- Properties:
- ChEMBL ID: CHEMBL416288
- Preferred name: (S)APOMORPHINE
- Molecule type: Small molecule
- Molecular weight: 267.33
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 2.85
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Adipocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CNC(=O)Nc1ccc2c(c1)CCS21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
- Properties:
- ChEMBL ID: CHEMBL4780575
- Molecule type: Unknown
- Molecular weight: 556.54
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.05
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- 12 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: COc1c(C)c(O)cc2c1C(O)CC2=O
- Properties:
- ChEMBL ID: CHEMBL2335705
- Preferred name: CYCLOMARINONE
- Molecule type: Small molecule
- Molecular weight: 208.21
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.33
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0