jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL381791
- Molecule type: Small molecule
- Molecular weight: 476.06
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 6.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: Cc1nc(C)c(C(=O)NC2CCCc3ccccc32)s1
- Properties:
- ChEMBL ID: CHEMBL4451793
- Molecule type: Unknown
- Molecular weight: 286.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PI3Kbeta using PIP2 as substrate after 35 to 40 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(N2CCc3ncnc(-c4ccnc(NCC5CCOCC5)c4)c3C2)cc1C
- Properties:
- ChEMBL ID: CHEMBL4467692
- Molecule type: Unknown
- Molecular weight: 446.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 85.29
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCOCC5)c4)c3C2)cc1C
- Properties:
- ChEMBL ID: CHEMBL4554894
- Molecule type: Unknown
- Molecular weight: 432.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 85.29
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus ATCC 29213 after 24 hrs by two-fold serial dilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: OC(Cn1cncn1)Cn1c2ccccc2c2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL4277984
- Molecule type: Small molecule
- Molecular weight: 371.24
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.87
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

## 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: Cc1ncc([N+](=O)[O-])n1CC(O)Cn1c2ccccc2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4288224
- Molecule type: Small molecule
- Molecular weight: 350.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.12
- LogP: 3.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transient receptor potential cation channel subfamily A member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccc(O)cc23)C1
- Properties:
- ChEMBL ID: CHEMBL2312052
- Molecule type: Small molecule
- Molecular weight: 375.35
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 68.36
- LogP: 4.48
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21030; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(O)c(C/C=C(\C)CCC(O)C(C)(C)O)c(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5437877
- Molecular weight: 394.51
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 118.22
- LogP: 3.93
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Jun phosphorylation in LPS-stimulated JNK2-/- mouse embryonic fibroblast incubated for 30 mins by ELISA
- Assay organism: Mus musculus
- Assay cell type: Fibroblast
- Target name: c-Jun N-terminal kinase
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1950289
- Preferred name: TANZISERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 448.45
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.12
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@@H](Nc2nc(NC(C)(C)C)ncc2C(N)=O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4847106
- Preferred name: CC-90001
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 321.43
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 113.16
- LogP: 1.75
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor RAR-gamma
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL705
- Preferred name: ALITRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## 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 Kd; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL69091
- Molecule type: Small molecule
- Molecular weight: 352.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Guanine nucleotide-binding protein G(i) subunit alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2cccc4ccccc24)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC3=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5408357
- Molecular weight: 1428.66
- Heavy atoms: 104
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 16
- TPSA: 438.19
- LogP: 0.26
- Rotatable bonds: 17
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5000; units nM; pChEMBL 5.3
- type Kd; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](Cc2cccc4ccccc24)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCCNC3=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5407838
- Molecular weight: 1487.69
- Heavy atoms: 108
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 18
- TPSA: 546.69
- LogP: -2.21
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as plant bleaching effect at 100 ug/mL
- Assay organism: Echinochloa crus-galli
- Target name: Echinochloa crus-galli
- Target type: ORGANISM
- Target organism: Echinochloa crus-galli

## Reference Molecule A
- Canonical SMILES: CN1CC(=O)/C(=C(/O)c2ccc(Cl)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2252425
- Molecule type: Small molecule
- Molecular weight: 251.67
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 1.65
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## 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: CC(C)(C)N1CC(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2252308
- Molecule type: Small molecule
- Molecular weight: 304.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.75
- LogP: 2.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity measured using LtK- cell membranes expressing Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma-2
- Target name: GABA-A receptor; alpha-6/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1[nH]cc2nc3ccccc3c-2c1COC
- Properties:
- ChEMBL ID: CHEMBL10534
- Molecule type: Small molecule
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.21
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1150; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1[nH]cc2nc3cc(OC)c(OC)cc3c-2c1CC
- Properties:
- ChEMBL ID: CHEMBL85861
- Molecule type: Small molecule
- Molecular weight: 328.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.44
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant adenosine receptor A2b
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL16687
- Preferred name: CGS-15943
- Molecule type: Small molecule
- Molecular weight: 285.69
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.24
- LogP: 2.77
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
- Properties:
- ChEMBL ID: CHEMBL2105747
- Preferred name: TOZADENANT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 406.51
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.16
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against amyloid beta 42-induced toxicity in rat primary cortical neurons at 10 uM
- Assay organism: Rattus norvegicus
- Assay cell type: Cortical neurone
- Target name: Cortical neurone
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(C(=O)CCl)c2c1
- Properties:
- ChEMBL ID: CHEMBL1586895
- Molecule type: Small molecule
- Molecular weight: 223.66
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 2.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 45871; units nM; pChEMBL 4.34; comment active
- type AC50; relation =; value 45871; units nM; pChEMBL 4.34; comment active

## Query Molecule B
- Canonical SMILES: Cl.O=C(c1ccccc1)C(CN1CCCC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1443454
- Molecule type: Small molecule
- Molecular weight: 315.84
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding activity to muscarinic acetylcholine receptor in rat heart, assayed using [3H]-QNB as a radioligand.
- Target name: Muscarinic acetylcholine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=CN1CCC[C@@H]1C#CCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL2111699
- Molecule type: Small molecule
- Molecular weight: 206.29
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 0.71
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3260; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCC[C@@H]1C#CCN1CCCC1.Cl
- Properties:
- ChEMBL ID: CHEMBL2092934
- Molecule type: Small molecule
- Molecular weight: 292.83
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 0.93
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Beta-3 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1.O
- Properties:
- ChEMBL ID: CHEMBL3392321
- Molecule type: Small molecule
- Molecular weight: 372.43
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 137.91
- LogP: 0.88
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1905.46; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: O=C(NCCNCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1)Nc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2348218
- Molecule type: Small molecule
- Molecular weight: 527.59
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 121.31
- LogP: 3.32
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 infected in human erythrocytes after 48 hrs by flow-cytometry
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL269671
- Preferred name: ARTEMISININ
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 2.39
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.3; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL416956
- Preferred name: MEFLOQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 378.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 8.49