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: Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastigote forms harboring LacZ infected in rat L6 cells after 96 hrs by CPRG/Nonidet reagent based photometric method
- Assay organism: Trypanosoma cruzi
- Assay cell type: L6
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4251480
- Molecule type: Small molecule
- Molecular weight: 542.63
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.8
- LogP: 4.33
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20140; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4245127
- Molecule type: Small molecule
- Molecular weight: 508.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.8
- LogP: 4.13
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for binding affinity towards kappa receptor in presence of [3H]EKC radioligand
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL19019
- Preferred name: NALTREXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL80
- Preferred name: NALOXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 327.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.3
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to BTFA labelled recombinant Mycobacterium tuberculosis CYP121A1 C171S mutant assessed as change in chemical shift perturbation incubated for 15 mins by 19F NMR spectroscopy
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2Cn2cncn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5196470
- Molecular weight: 379.85
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.76
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- 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: COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2Cn2cncn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5179685
- Molecular weight: 365.82
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.76
- LogP: 3.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at recombinant human pFA-CMV fused PPARalpha LBD transfected in HEK293T cells assessed as reduction in GW7647-induced PPARalpha activation at 1 uM incubated for 12 to 14 hrs by dual glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCC1CCN(C)CC1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4577891
- Molecule type: Unknown
- Molecular weight: 572.62
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.12
- LogP: 6.83
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.25

## 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: CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCN(C)CC1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4467078
- Molecule type: Unknown
- Molecular weight: 587.64
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.36
- LogP: 5.74
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human A549/ATCC cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C\c2ccc[nH]2)c2ccccc2N1c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4212037
- Molecule type: Small molecule
- Molecular weight: 355.22
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.1
- LogP: 5.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## 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: O=C1/C(=C\c2cccn2C(=O)c2ccc(Cl)cc2)c2ccccc2N1c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4207683
- Molecule type: Small molecule
- Molecular weight: 493.78
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 42.31
- LogP: 7.36
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide as substrate preincubated for 15 min
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C1CC(c2cccc(O)c2)=Nc2ccccc2S1
- Properties:
- ChEMBL ID: CHEMBL496465
- Molecule type: Small molecule
- Molecular weight: 361.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.82
- LogP: 5.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.64

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL497455
- Molecule type: Small molecule
- Molecular weight: 391.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.05
- LogP: 5.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3409256
- Molecule type: Small molecule
- Molecular weight: 518.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.87
- LogP: 3.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16.9; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2
- Preferred name: PRAZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.95
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Integrin alpha-5/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4586928
- Molecule type: Unknown
- Molecular weight: 319.32
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 115.81
- LogP: 0.72
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## 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: Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4764510
- Molecule type: Unknown
- Molecular weight: 333.34
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 115.81
- LogP: 1.11
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) T790M mutant expressed in baculovirus expression system after 1 hr in presence of ULight-labeled peptide substrate and ATP by LANCE ultra kinase assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 148.7; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCN1CCNCCNCCNCC1
- Properties:
- ChEMBL ID: CHEMBL4522240
- Molecule type: Unknown
- Molecular weight: 638.19
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 104.83
- LogP: 4.61
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to GST-tagged recombinant UCHL1 (unknown origin) assessed as covalent adduct formation at 13 uM incubated for 1 hr by LC-ESI-MS analysis
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase isozyme L1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5192316
- Molecular weight: 322.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.02
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- 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: N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
- Properties:
- ChEMBL ID: CHEMBL5169766
- Molecular weight: 298.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.02
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP1A2 in human liver microsomes at 0.01 to 30 uM using phenacetin as substrate in presence of NADPH by UPLC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1CCC(NC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)CC(=O)N4)[C@H]3C[C@H]32)c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5193325
- Molecular weight: 553.11
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.69
- LogP: 3.7
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5206905
- Molecular weight: 471.01
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.46
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Melanocyte-stimulating hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2373212
- Molecule type: Small molecule
- Molecular weight: 781.92
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 281.67
- LogP: -0.01
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: COP(=S)(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC
- Properties:
- ChEMBL ID: CHEMBL184326
- Molecule type: Protein
- Molecular weight: 812.33
- Heavy atoms: 55
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 241.07
- LogP: 2.32
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of purified Enterococcus faecium D359 His-tagged Aslfm preincubated for 2 mins prior to reaction initiation measured after 10 mins by time course assay
- Assay organism: Enterococcus faecium
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ncc(C(=O)N(Cc2cc(Br)cc(Br)c2)Cc2ccc3[nH]ccc3c2)o1
- Properties:
- ChEMBL ID: CHEMBL2417595
- Molecule type: Small molecule
- Molecular weight: 504.18
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.15
- LogP: 5.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.4

## 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: Nc1nc(SCc2ccc(Cl)cc2Cl)c2nc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL2417609
- Molecule type: Small molecule
- Molecular weight: 326.21
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of food intake in Sprague-Dawley rat at 25 nmol/kg, sc BID for 12 days
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL439305
- Molecule type: Small molecule
- Molecular weight: 3751.26
- Heavy atoms: 266
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 49
- TPSA: 1518.76
- LogP: -10.58
- Rotatable bonds: 130
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## 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: CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4788440
- Molecule type: Unknown
- Molecular weight: 6126.97
- Heavy atoms: 433
- Hydrogen bond donors: 72
- Hydrogen bond acceptors: 84
- TPSA: 2262.51
- LogP: -13.89
- Rotatable bonds: 176
- Ring count: 17
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1