jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pEC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H]1SC(N)=N[C@@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4471977
- Molecule type: Unknown
- Molecular weight: 174.22
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.68
- LogP: 0.28
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.63

## 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 pEC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@@H]1CCNC1
- Properties:
- ChEMBL ID: CHEMBL349005
- Molecule type: Small molecule
- Molecular weight: 129.16
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 0.07
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bromodomain and PHD finger-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4639128
- Preferred name: GSK778
- Molecule type: Unknown
- Molecular weight: 511.63
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.23
- LogP: 5.6
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.29

## 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 Kd; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
- Properties:
- ChEMBL ID: CHEMBL3774575
- Molecule type: Small molecule
- Molecular weight: 642.77
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 122.49
- LogP: 5
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Zika virus infected in African green monkey Vero cells assessed as reduction in viral replication incubated for 24 hrs
- Assay organism: Zika virus
- Assay cell type: Vero
- Target name: Zika virus
- Target type: ORGANISM
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: O=C(O)CCNC(=O)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(C3CCCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL5192768
- Molecular weight: 474.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.88
- LogP: 5.43
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(C3CCCCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL5177514
- Molecular weight: 580.71
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.11
- LogP: 6.75
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to alpha-1D adrenergic receptor (unknown origin) transfected in HEK293A cells at 15 nM measured 5 mins post wash out by DiD dye-based confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293-A
- Target name: Alpha-1D adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4cc5ccc(O)cc5oc4=O)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3582268
- Molecule type: Small molecule
- Molecular weight: 477.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 144.25
- LogP: 2
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## 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: COc1cc2nc(N3CCN(C(=O)c4cn(-c5cc6ccc(O)cc6oc5=O)nn4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3582269
- Molecule type: Small molecule
- Molecular weight: 544.53
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 174.96
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
- Assay organism: Homo sapiens
- Assay cell type: LOX IMVI
- Target name: Phospholipid hydroperoxide glutathione peroxidase GPX4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C(=O)C#CC(C)(C)O)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4783507
- Molecule type: Unknown
- Molecular weight: 511.04
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.87
- LogP: 4.62
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: O=C(CCl)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4757878
- Molecule type: Unknown
- Molecular weight: 397.73
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(Cc3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4783836
- Molecule type: Unknown
- Molecular weight: 482.63
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.74
- LogP: 2.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4746908
- Molecule type: Unknown
- Molecular weight: 495.61
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 138.88
- LogP: 2.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity against human recombinant adenosine A2A receptor expressed in HEK293 cells assessed as effect on calcium mobilization
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1sc(NCCc2cccs2)nc1-c1ccco1
- Properties:
- ChEMBL ID: CHEMBL457102
- Molecule type: Small molecule
- Molecular weight: 380.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 55.13
- LogP: 5.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.44

## 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: CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL461665
- Molecule type: Small molecule
- Molecular weight: 284.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.13
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4C1
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(O[C@@H]4CCOC4)c2)CS3)c1
- Properties:
- ChEMBL ID: CHEMBL564209
- Molecule type: Small molecule
- Molecular weight: 468.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 89.22
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## 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 IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1
- Properties:
- ChEMBL ID: CHEMBL252387
- Molecule type: Small molecule
- Molecular weight: 412.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 79.99
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MraY in Escherichia coli
- Assay organism: Escherichia coli
- Target name: Phospho-N-acetylmuramoyl-pentapeptide-transferase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4452848
- Molecule type: Unknown
- Molecular weight: 792.89
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 246.5
- LogP: 1.21
- Rotatable bonds: 21
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5270917
- Molecular weight: 764.83
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 246.5
- LogP: 0.43
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human NOP expressed in CHO cell membrane incubated for 60 mins by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CC[C@@H](O)C4)c4ccccc43)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4473045
- Molecule type: Unknown
- Molecular weight: 423.65
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 31.64
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 575; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CCCC4)c4ccccc43)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4541337
- Molecule type: Unknown
- Molecular weight: 407.65
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 11.41
- LogP: 6.09
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Compound recovery
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in Sprague-Dawley rat brain slices in presence of 1 uM of decynium-22
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Brain
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=C[C@H]1C[N+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL3527524
- Molecule type: Small molecule
- Molecular weight: 339.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.48
- QED: 0.69

## 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 Compound recovery; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL278020
- Preferred name: NEOSTIGMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 223.3
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 1.94
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.42
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Argininosuccinate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 5021.87; units nM; pChEMBL 5.3

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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal smooth muscle assessed as inhibition of histamine-induced tracheal smooth muscle contraction by measuring spasmolysis preincubated for 15 mins in presence of beta adrenergic receptor antagonist propranolol followed by histamine addition
- Assay organism: Cavia porcellus
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL434
- Preferred name: ISOPROTERENOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.26
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.13
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.56

## 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 EC50; relation =; value 7.9; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CC(C)CC1NCCc2cc(O)c(O)cc21
- Properties:
- ChEMBL ID: CHEMBL4438390
- Molecule type: Unknown
- Molecular weight: 221.3
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 2.33
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Saccharomyces cerevisiae imidazole glycerol-phosphate dehydratase expressed in Escherichia coli
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)CCC(O)c1nc[nH]n1
- Properties:
- ChEMBL ID: CHEMBL358698
- Molecule type: Small molecule
- Molecular weight: 207.13
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 119.33
- LogP: -0.59
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: O=P(O)(O)CC(O)Cn1cncn1
- Properties:
- ChEMBL ID: CHEMBL50542
- Molecule type: Small molecule
- Molecular weight: 207.13
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 108.47
- LogP: -1.18
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: binary
- Binary semantics: toxic
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(Cn1nncc1-c1cccc([N+](=O)[O-])c1)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3628653
- Molecule type: Small molecule
- Molecular weight: 337.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 102.95
- LogP: 2.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; comment Non-toxic

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(-c2cn(CC(=O)NCc3ccccc3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL3628648
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.27
- LogP: 2.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0