jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on phagocytic activity in mouse RAW 264.7 cells at 10 uM after 24 hrs
- Assay organism: Mus musculus
- Assay cell type: RAW
- Target name: RAW
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O[C@H]7O[C@H](C)[C@@H](O[C@H]8O[C@H](C)[C@@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL394043
- Molecule type: Small molecule
- Molecular weight: 1015.2
- Heavy atoms: 71
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 20
- TPSA: 294.6
- LogP: 0.09
- Rotatable bonds: 9
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.14

## 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: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O[C@@H]7O[C@@H](CO)C[C@H]7O)[C@@H](O)[C@@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL234215
- Molecule type: Small molecule
- Molecular weight: 839.03
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 215.45
- LogP: 1.88
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-tumor activity against human MDA-MB-436 cells assessed as inhibition of cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-436
- Target name: MDA-MB-436
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(S(=O)(=O)C(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL5194372
- Molecular weight: 441.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.42
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 950; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CC1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(S(=O)(=O)C1CC1)C2
- Properties:
- ChEMBL ID: CHEMBL5173526
- Molecular weight: 439.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.42
- LogP: 2.66
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase
- Assay organism: Saccharomyces cerevisiae
- Target name: Alpha-glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1Oc1ncc(C(=O)O)cc1N
- Properties:
- ChEMBL ID: CHEMBL5613937
- Molecular weight: 258.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.44
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17100; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: COc1ccccc1Oc1ncc(C(=O)O)cc1N
- Properties:
- ChEMBL ID: CHEMBL5613309
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.67
- LogP: 2.16
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of B cell proliferation in PBMC (unknown origin) in the presence of anti-IgM and IL-4
- Assay organism: Not specified
- Assay cell type: B-cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](Nc2ncnc3[nH]ccc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5274179
- Molecular weight: 433.34
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: O=C(CNc1cc(Cl)cc(Cl)c1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5266817
- Molecular weight: 445.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.15
- LogP: 3.8
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against darunavir-resistant HIV1 harboring protease L10I/I15/K20R/L24I/V32I/M36I/M46L/L63P/V82A/L89M mutant infected in human MT4 cells assessed as reduction in p24 Gag protein production
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)COCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4076488
- Molecule type: Small molecule
- Molecular weight: 632.78
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.86
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for binding affinity towards mu-specific opiate receptor from rat brain membrane using [3H]DAMGO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCN(CC(=O)N(CCc1ccc(O)cc1)CC(N)=O)C(=O)CNCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL89378
- Molecule type: Protein
- Molecular weight: 558.72
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.97
- LogP: 3.69
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: NC(=O)CN(CCc1ccc(O)cc1)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL90649
- Molecule type: Protein
- Molecular weight: 622.72
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.43
- LogP: 3.43
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MED
- Label type: binary
- Binary semantics: activity
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C\c1ccccc1)Nc1nnc(COc2ccc3ccccc3c2)o1
- Properties:
- ChEMBL ID: CHEMBL1169632
- Molecule type: Small molecule
- Molecular weight: 387.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.64
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## 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 MED; comment Not Active
- type MED; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCC1(C(=O)OC)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL68892
- Molecule type: Small molecule
- Molecular weight: 326.52
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: 5.8
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(C)c4)c3)[nH]c2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL378570
- Molecule type: Small molecule
- Molecular weight: 406.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.5
- LogP: 2.93
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2nc(-c3cnn(Cc4cc(C(F)(F)F)cc(Cl)c4F)c3)[nH]c2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL210614
- Molecule type: Small molecule
- Molecular weight: 512.9
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.5
- LogP: 4.43
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC6 after 15 mins by trypsin-coupled fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CN(CCO)C(=O)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4079541
- Molecule type: Small molecule
- Molecular weight: 328.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: 1.37
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4066043
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: 1.37
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum IMT Guy assessed as incorporation of [3H]hypoxanthine after 48 hrs by scintillation counter
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL38827
- Preferred name: LUMEFANTRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 528.95
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 9.15
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1235
- Preferred name: DESETHYL AMODIAQUINE
- Molecule type: Small molecule
- Molecular weight: 327.82
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 57.18
- LogP: 4.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli BL21(DE3) ileRS overexpressed in Escherichia coli Rosetta2(DE3) assessed as reduction in tRNA aminoacylation at 1 uM preincubated with enzyme and substrate for 10 mins prior to ATP addition using 14C-labeled isoleucine and tRNA as substrate by liquid scintillation counting method
- Assay organism: Escherichia coli BL21(DE3)
- Target name: Isoleucine--tRNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](OCCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4648043
- Molecule type: Unknown
- Molecular weight: 527.6
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 188.12
- LogP: -0.8
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.27

## 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: CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4643187
- Molecule type: Unknown
- Molecular weight: 512.59
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 191.78
- LogP: -0.78
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 protease expressed in Escherichia coli using 2-aminobenzoyl-Thr-Ile-Nle-Phe(p-N02)-Gln-Arg-NH as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C3CO[C@H]4OCC2C4C3)cc1
- Properties:
- ChEMBL ID: CHEMBL4088645
- Molecule type: Small molecule
- Molecular weight: 588.72
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.63
- LogP: 3.05
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10.8; units nM; pChEMBL 7.97

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C2CO[C@H]3OCC1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4098771
- Molecule type: Small molecule
- Molecular weight: 670.85
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 139.32
- LogP: 4.22
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL576017
- Molecule type: Small molecule
- Molecular weight: 511.97
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.14
- LogP: 5.2
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL573327
- Molecule type: Small molecule
- Molecular weight: 463.93
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.14
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in mouse assessed as protection against maximal electric shock-induced seizures at 100 mg/kg, ip measured after 0.25 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(OCCCN2CCCC(O)C2)c1C
- Properties:
- ChEMBL ID: CHEMBL3775210
- Molecule type: Small molecule
- Molecular weight: 263.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- 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: Cc1cccc(OCCN[C@@H]2CCCC[C@H]2O)c1C
- Properties:
- ChEMBL ID: CHEMBL3774943
- Molecule type: Small molecule
- Molecular weight: 263.38
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity in icv dosed Swiss albino CD1 mouse assessed as inhibition of rearing by hot plate test in presence of MOR antagonist beta-funaltrexamine
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL505420
- Molecule type: Small molecule
- Molecular weight: 585.71
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 1.44
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- 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: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
- Properties:
- ChEMBL ID: CHEMBL505175
- Molecule type: Small molecule
- Molecular weight: 613.76
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 2.06
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0