jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to truncated iNOS construct (1-490) by spectral assay
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O.CN/N=C(\N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL272814
- Molecule type: Small molecule
- Molecular weight: 263.3
- Heavy atoms: 18
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 163.06
- LogP: -1.69
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CC(=O)O.N/N=C(\N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL405231
- Molecule type: Small molecule
- Molecular weight: 249.27
- Heavy atoms: 17
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 177.05
- LogP: -1.95
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1(O)CS[C@H](n2ccc(N)nc2=O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2387325
- Molecule type: Small molecule
- Molecular weight: 243.29
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.37
- LogP: -0.82
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: C[C@]1(O)CS[C@H](n2ccc(=O)[nH]c2=O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2387324
- Molecule type: Small molecule
- Molecular weight: 244.27
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.32
- LogP: -1.11
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of lysis of large unilamellar vesicles containing 95:5 egg yolk phosphatidylcholine and phosphatidylglycerol assessed as calcein release at 0.22 mM treated at 400 to 1600 secs by fluorometric analysis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(NC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCOCCOCCOCCOCCOCCN
- Properties:
- ChEMBL ID: CHEMBL3628512
- Molecule type: Small molecule
- Molecular weight: 1161.3
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 400.83
- LogP: -0.91
- Rotatable bonds: 36
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.03

## 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)(NC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL3628511
- Molecule type: Small molecule
- Molecular weight: 1083.28
- Heavy atoms: 75
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 378.74
- LogP: -0.26
- Rotatable bonds: 31
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3260848
- Molecule type: Small molecule
- Molecular weight: 477.9
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 102.5
- LogP: 4.41
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3260849
- Molecule type: Small molecule
- Molecular weight: 582.48
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 111.73
- LogP: 6.37
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Adenosylhomocysteinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCn1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL298115
- Molecule type: Small molecule
- Molecular weight: 203.25
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 1.37
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.75

## 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 Ki; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2CC#CCO
- Properties:
- ChEMBL ID: CHEMBL46348
- Molecule type: Small molecule
- Molecular weight: 203.2
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: -0.6
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibition of HCV NS5B-mediated RNA synthesis
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL73809
- Molecule type: Small molecule
- Molecular weight: 281.27
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.52

## 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 IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
- Properties:
- ChEMBL ID: CHEMBL418899
- Preferred name: 2'-B-METHYL-GUANOSINE
- Molecule type: Small molecule
- Molecular weight: 297.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 159.51
- LogP: -2.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN4CCCC4=O)cc3)sc12
- Properties:
- ChEMBL ID: CHEMBL1172276
- Molecule type: Small molecule
- Molecular weight: 466.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.84
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN(C)S(C)(=O)=O)cc3)sc12
- Properties:
- ChEMBL ID: CHEMBL1172277
- Molecule type: Small molecule
- Molecular weight: 490.61
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.91
- LogP: 3.32
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CCRF-CEM cells after 3 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4483740
- Molecule type: Unknown
- Molecular weight: 321.29
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- 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 IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: Cn1ccc2c3c(-c4ccco4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21
- Properties:
- ChEMBL ID: CHEMBL4576288
- Molecule type: Unknown
- Molecular weight: 370.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 118.7
- LogP: 0.79
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tubulin beta-3 chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 106.25; units nM; pChEMBL 6.97

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(N2CCN(CCCc3nc4ccccc4o3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3286429
- Molecule type: Small molecule
- Molecular weight: 355.87
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.51
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 145; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL1946745
- Molecule type: Small molecule
- Molecular weight: 427.01
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 36.36
- LogP: 5.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AbsAC35
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Cell-based secondary assay to test the inhibitory activity of small molecule on Plasmodium flaciparum (3D7 strain) survival in red blood cells Measured in Cell-Based System Using Plate Reader - 2120-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(C)c3ccc4ccccc4c3c[n+]2c1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL1790033
- Molecule type: Small molecule
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 96.34
- LogP: -0.41
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.24

## 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 AbsAC35; relation =; value 0.04; units uM; comment active

## Query Molecule B
- Canonical SMILES: CCN1C(=O)C(CC(=O)Nc2ccccc2Cl)N(NC(=O)c2cccc(F)c2)C1=S
- Properties:
- ChEMBL ID: CHEMBL1373152
- Molecule type: Small molecule
- Molecular weight: 448.91
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.75
- LogP: 2.97
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human PC3 cells assessed as reduction in cell viability incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OC=CO2
- Properties:
- ChEMBL ID: CHEMBL4175942
- Molecule type: Small molecule
- Molecular weight: 373.37
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.23
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CB2 receptor expressed in COS cells
- Assay organism: Homo sapiens
- Assay cell type: COS
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CCn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL257157
- Molecule type: Small molecule
- Molecular weight: 275.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 67.39
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CC(C)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL255903
- Molecule type: Small molecule
- Molecular weight: 292.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.6
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
- Assay organism: Homo sapiens
- Assay cell type: L
- Target name: GABA-A receptor; alpha-3/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2cccnc2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL291335
- Molecule type: Small molecule
- Molecular weight: 350.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.42
- LogP: 2.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: Cc1csc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)n(C)c2=O)n1
- Properties:
- ChEMBL ID: CHEMBL55565
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.78
- LogP: 4.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-pseudo allergic activity in human LAD2 cells assessed as inhibition of C48/80-induced histamine release at 0.1 to 10 uM pretreated for 30 mins followed by C48/80 addition measured after 30 mins by HPLC-MS analysis
- Assay organism: Homo sapiens
- Assay cell type: LAD2
- Target name: LAD2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5202936
- Molecular weight: 348.25
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 5.37
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1Cl)Nc1ccc(C(F)(F)F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5173812
- Molecular weight: 417.14
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 6.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1