jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2D6
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc(OC(c2cccnc2)[C@@H]2CCCNC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL549825
- Molecule type: Small molecule
- Molecular weight: 337.25
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL1175
- Preferred name: DULOXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 297.42
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 21.26
- LogP: 4.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(NC(=O)NCc2ccc(F)nc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4099703
- Molecule type: Small molecule
- Molecular weight: 379.4
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 109.14
- LogP: 3.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91000; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(NC(=O)NCc2ccc(Cl)nc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4072816
- Molecule type: Small molecule
- Molecular weight: 395.85
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 109.14
- LogP: 3.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Hepatoprotective activity in mouse hepatocytes assessed inhibition of D-galactosamine/TNFalpha-induced cell death dosed administered before 30 mins of TNFalpha challenge measured after 18 hrs
- Assay organism: Mus musculus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL448234
- Preferred name: GINSENOSIDE R2
- Molecule type: Small molecule
- Molecular weight: 829.03
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 15
- TPSA: 234.29
- LogP: 1.54
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63200; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1
- Properties:
- ChEMBL ID: CHEMBL447942
- Molecule type: Small molecule
- Molecular weight: 654.88
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 169.3
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL60 cells assessed as caspase 3/7-mediated DEVD-AMC substrate cleavage at 1 to 1000 nM after 48 hrs by spectroscopy
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O
- Properties:
- ChEMBL ID: CHEMBL556074
- Molecule type: Small molecule
- Molecular weight: 483.36
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 4.49
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.57

## 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: COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL468454
- Preferred name: ROCAGLAOL
- Molecule type: Small molecule
- Molecular weight: 434.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-N87 cells assessed as reduction in cell proliferation at 10 uM measured after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-N87
- Target name: NCI-N87
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(CN2C(=O)CC(C(=O)OC)=C(O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5177955
- Molecular weight: 351.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.85

## 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: COC(=O)C1=C(O)c2ccccc2N(Cc2ccc(OC)cc2)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL5190156
- Molecular weight: 353.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.07
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone-lysine N-methyltransferase EZH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](C)CO)c(Cl)c3C2=O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4060640
- Molecule type: Small molecule
- Molecular weight: 409.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 73.4
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.81

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCOC1
- Properties:
- ChEMBL ID: CHEMBL4061264
- Molecule type: Small molecule
- Molecular weight: 465.38
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.63
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antipsychotic activity in mouse assessed as behavioral signatures at 5 or 10 mg/kg, ip dosed 15 mins before testing by SmartCube automated system based method
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3356152
- Molecule type: Small molecule
- Molecular weight: 415.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.69
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3356148
- Molecule type: Small molecule
- Molecular weight: 401.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.69
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at Streptococcus pneumoniae Pgda at 1 mM in presence of CoCl2 or ZnCl2 by fluorescamine assay deacetylase assay
- Assay organism: Streptococcus pneumoniae
- Target name: Peptidoglycan-N-acetylglucosamine deacetylase
- Target type: SINGLE PROTEIN
- Target organism: Streptococcus pneumoniae (strain ATCC BAA-255 / R6)

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1N=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL4283218
- Molecule type: Small molecule
- Molecular weight: 336.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.78
- LogP: 0.46
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1S
- Properties:
- ChEMBL ID: CHEMBL4291068
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 105.09
- LogP: -0.5
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Protein kinase C beta 2
- Assay organism: Homo sapiens
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL60254
- Preferred name: BALANOL
- Molecule type: Small molecule
- Molecular weight: 550.52
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 202.72
- LogP: 2.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.17

## 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 IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL304549
- Molecule type: Small molecule
- Molecular weight: 549.53
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 190.69
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Deterrent activity against Perknaster fuscus assessed as induction of sustained retractions of tube-feet by sea-star deterrent assay
- Assay organism: Perknaster fuscus
- Target name: Perknaster fuscus
- Target type: ORGANISM
- Target organism: Perknaster fuscus

## Reference Molecule A
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL100259
- Preferred name: URIDINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 244.2
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.78
- LogP: -2.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.44

## 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: Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL66115
- Preferred name: DOXECITINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 227.22
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.53
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat R28 cells assessed as reduction in cell viability at 10 uM after 4 days by MTS assay
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1c(O)cccc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL66953
- Preferred name: PURPUROGALLIN
- Molecule type: Small molecule
- Molecular weight: 220.18
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 1.02
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4209099
- Molecule type: Small molecule
- Molecular weight: 555.62
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 135.44
- LogP: 4.12
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4537508
- Molecule type: Unknown
- Molecular weight: 466.62
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 7.28
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL4473896
- Molecule type: Unknown
- Molecular weight: 466.62
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 7.28
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from mu opioid receptor of rat brain membranes
- Assay organism: Rattus norvegicus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL656
- Preferred name: OXYCODONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 1.05
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.84

## 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 43.6; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL70
- Preferred name: MORPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 1.2
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Aspergillus oryzae

## Reference Molecule A
- Canonical SMILES: OC[C@H]1N/C(=N\C2CC2)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3359678
- Molecule type: Small molecule
- Molecular weight: 216.24
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 105.31
- LogP: -2.41
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 31.9; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: OC[C@H]1N/C(=N\Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3359669
- Molecule type: Small molecule
- Molecular weight: 266.3
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 105.31
- LogP: -1.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of benzodiazepine binding site of rat GABAA alpha-2-beta-3-gamma-2 at 3.16 uM
- Assay organism: Rattus norvegicus
- Target name: GABA A receptor alpha-2/beta-2/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CNC(=O)c1ccc(F)cc1)NC(c1cccc(F)c1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL476557
- Molecule type: Small molecule
- Molecular weight: 398.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.66

## 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: O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL518287
- Molecule type: Small molecule
- Molecular weight: 396.85
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0