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: Antiviral activity against Human cytomegalovirus Towne expressing wild type UL97 phosphotransferase by plaque reduction assay
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2/C=C2/CC23CCP(=O)(O)OC3)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL550615
- Molecule type: Small molecule
- Molecular weight: 323.25
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.12
- LogP: 0.54
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2/C=C2/CC2(CO)CCP(=O)(O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL554910
- Molecule type: Small molecule
- Molecular weight: 341.26
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.35
- LogP: -0.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against Fischer-344 rat up to 0.1 mmol/kg, ip
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1c2ccoc2c(-c2ccc(/C=C/C(=O)O)cc2)c2oc(=O)ccc12
- Properties:
- ChEMBL ID: CHEMBL2315198
- Molecule type: Small molecule
- Molecular weight: 362.34
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.88
- LogP: 4.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## 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 Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1-c1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2315192
- Molecule type: Small molecule
- Molecular weight: 374.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.65
- LogP: 5.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lysine-specific demethylase 5B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6cccnc6)c5)CC4)cn3)nccc12
- Properties:
- ChEMBL ID: CHEMBL4567766
- Molecule type: Unknown
- Molecular weight: 477.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.59
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1100; units nM; pChEMBL 5.96
- type EC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O
- Properties:
- ChEMBL ID: CHEMBL3785583
- Molecule type: Small molecule
- Molecular weight: 324.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.77
- LogP: 2.64
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: %max
- Label type: binary
- Binary semantics: activity
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c2c(n1)sc1c(NCc3ccc(C(F)(F)F)cn3)ncnc12
- Properties:
- ChEMBL ID: CHEMBL5076135
- Molecule type: Unknown
- Molecular weight: 389.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.59
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.54

## 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 %max; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c2c(n1)oc1c(NC3CN(c4ncc(C(F)(F)F)cn4)C3)ncnc12
- Properties:
- ChEMBL ID: CHEMBL5070864
- Molecule type: Unknown
- Molecular weight: 415.38
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.86
- LogP: 3.5
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat recombinant soluble epoxide hydrolase by fluorescent assay
- Assay organism: Rattus norvegicus
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL242655
- Molecule type: Small molecule
- Molecular weight: 396.57
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.82
- LogP: 3.49
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL215387
- Molecule type: Small molecule
- Molecular weight: 392.58
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 78.43
- LogP: 5.24
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of p97 in HEK293T cells assessed as induction of ER-stress by measuring ATF4 expression at 20 uM after 16 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Transitional endoplasmic reticulum ATPase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1ccc(NC(=O)N(O)C2N(c3ccc(Cl)cc3)C(=O)N(CC(=O)N/N=C/C=C/c3ccc(C)o3)C2(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL3933890
- Molecule type: Small molecule
- Molecular weight: 639.11
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 149.18
- LogP: 5.35
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## 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: COCCOc1ccc(N2C(=O)N(CC(=O)N/N=C/C=C/c3ccc(C)o3)C(C)(C)C2N(O)C(=O)Nc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3947126
- Molecule type: Small molecule
- Molecular weight: 639.11
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 149.18
- LogP: 5.35
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of receptor-mediated current by patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glutamate NMDA receptor; GRIN1/GRIN2B
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=C1O[C@@H](CCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5570052
- Molecular weight: 474.39
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.64
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74.01; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL305187
- Preferred name: IFENPRODIL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 325.45
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
- Assay organism: Homo sapiens
- Target name: Protoporphyrinogen oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCOC1C2=C(CCCC2)C(=O)N1c1cc(O)c(Br)cc1F
- Properties:
- ChEMBL ID: CHEMBL2252330
- Molecule type: Small molecule
- Molecular weight: 382.23
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 41686.94; units nM; pChEMBL 4.38
- type Ki; relation =; value 41350; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: O=C1C2CCCCC2C(O)N1c1cc(OC2CCCC2)c(Cl)cc1F
- Properties:
- ChEMBL ID: CHEMBL2252340
- Molecule type: Small molecule
- Molecular weight: 367.85
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [3H](-)-cytisine from nicotinic acetylcholine receptor (nAChR) in a whole rat brain preparation
- Assay tissue: Brain
- Target name: Neuronal acetylcholine receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.15; units nM; pChEMBL 8.94

## Query Molecule B
- Canonical SMILES: CN1CCCC1c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL442779
- Molecule type: Small molecule
- Molecular weight: 179.24
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.59
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human Endothelin B receptor in chinese hamster ovary cells
- Assay cell type: CHO
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(C(=O)O)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL8978
- Preferred name: L-754142
- Molecule type: Small molecule
- Molecular weight: 539.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.23
- LogP: 4.81
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.4; units nM; pChEMBL 8.27

## Query Molecule B
- Canonical SMILES: CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL8823
- Preferred name: SB-209670
- Molecule type: Small molecule
- Molecular weight: 520.53
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.75
- LogP: 4.65
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human ORL1 receptor by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL407325
- Molecule type: Small molecule
- Molecular weight: 382.96
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 55.39
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.3; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: CC(C)(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL259185
- Molecule type: Small molecule
- Molecular weight: 368.93
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 55.39
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Target name: Menin/Histone-lysine N-methyltransferase MLL
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
- Properties:
- ChEMBL ID: CHEMBL568
- Preferred name: OXAZEPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 286.72
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.69
- LogP: 2.45
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 39810.7; units nM; pChEMBL 4.4; comment Inconclusive

## Query Molecule B
- Canonical SMILES: COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL293776
- Preferred name: HISPIDULIN
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MEL-JUSO
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL83
- Preferred name: TAMOXIFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14600; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(C(CCCO)=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4447475
- Molecule type: Unknown
- Molecular weight: 428.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of INF-gamma production in healthy human PBMC incubated for 16 hrs
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(CC)C(=O)OCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(CC)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL5080355
- Molecule type: Unknown
- Molecular weight: 918.74
- Heavy atoms: 62
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 22
- TPSA: 299.82
- LogP: 4.24
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL5079226
- Molecule type: Unknown
- Molecular weight: 894.63
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 24
- TPSA: 318.28
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Competition Binding Assay: The binding affinities of certain compounds of the present invention were evaluated using radioligand binding assays in membranes prepared from CHO-K1 cells expressing recombinant human kappa (KOR) or mu (MOR) opioid receptors.Competition binding experiments were conducted by incubating membrane protein to equilibrium in triplicate in the presence of a fixed concentration of radioligand and increasing concentrations of test compound for evaluation of binding to KOR or single concentration (10 μM) of test compound for evaluation of binding to MOR in 101 μL final volume. The radioligands used were specific for each receptor type, and the assay conditions are described in Table 1. Following incubations, the membranes were rapidly filtered through GF/B filter plate (presoaked with 0.5% polyethyleneimine), washed five times with cold 50 mM Tris-HCl, pH 7.5, and the bound radioactivity was then measured by liquid scintillation counting. Non-specific binding was measured in the presence of excess ligand; this value was subtracted from the total binding to yield the specific binding at each test concentration.
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H]2C(=O)c3ccc(NC(CO)CO)cc3[C@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL5775609
- Molecular weight: 358.48
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 72.8
- LogP: 2.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1807; units nM; pChEMBL 5.74; comment 544604

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H]2C(=O)c3ccc(NC(C)(C)CO)cc3[C@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL6060565
- Molecular weight: 356.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.57
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.1