jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Bombyx mori
- Target type: ORGANISM
- Target organism: Bombyx mori

## Reference Molecule A
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)CC(c1ccccc1)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL3349191
- Molecule type: Small molecule
- Molecular weight: 349.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- 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 Activity; comment Not Active
- type Activity; comment Not Active
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCC(COc1ccc(C(=O)OCC)cc1)Oc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2269897
- Molecule type: Small molecule
- Molecular weight: 376.88
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 5.53
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: EW-12
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL220241
- Preferred name: GSK-269962A
- Molecule type: Small molecule
- Molecular weight: 570.61
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 155.68
- LogP: 3.84
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56289.72; units nM; pChEMBL 4.25

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity against maximal electroshock-induced seizure in CD1 mouse at 100 mg/kg, po after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)NCc1csc2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL1084675
- Molecule type: Small molecule
- Molecular weight: 276.77
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 1.85
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.9

## 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: NS(=O)(=O)NCc1csc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL1084918
- Molecule type: Small molecule
- Molecular weight: 260.31
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 1.33
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human DU145 cells assessed as reduction of cell growth by SRB method
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(=O)oc3cc4c(cc3c2c(OC)c1OC)OCO4
- Properties:
- ChEMBL ID: CHEMBL449679
- Molecule type: Small molecule
- Molecular weight: 330.29
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 76.36
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(CO)c(-c2ccccc2CO)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL517983
- Molecule type: Small molecule
- Molecular weight: 304.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 2.36
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3735513
- Molecule type: Protein
- Molecular weight: 1221.52
- Heavy atoms: 85
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 15
- TPSA: 431.44
- LogP: -1.51
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2970; units nM; pChEMBL 5.53

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3735263
- Molecule type: Protein
- Molecular weight: 1260.56
- Heavy atoms: 88
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 15
- TPSA: 447.23
- LogP: -1.03
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC9 using fluorogenic class IIa (Bos-Lys(trifluoroacetyl)-AMC) as substrate
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(NC(=O)Cc2cccc3ccccc23)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL4550522
- Molecule type: Unknown
- Molecular weight: 347.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2790; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL3426804
- Molecule type: Small molecule
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 3.57
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human CA46 cells
- Assay organism: Homo sapiens
- Assay cell type: CA46
- Target name: CA46
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC[C@@H](CC/C(C)=C/C=C\CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC
- Properties:
- ChEMBL ID: CHEMBL508496
- Preferred name: CURACIN B
- Molecule type: Small molecule
- Molecular weight: 373.61
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.59
- LogP: 6.37
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.23

## 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: C=CC[C@@H](CC/C(C)=C\C=C\CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC
- Properties:
- ChEMBL ID: CHEMBL454328
- Preferred name: CURACIN C
- Molecule type: Small molecule
- Molecular weight: 373.61
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.59
- LogP: 6.37
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal His-tagged human HDAC5 catalytic domain (656 to 1122 residues) expressed in Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5434546
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.27
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4399; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5435925
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.55
- LogP: 2.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1
- Properties:
- ChEMBL ID: CHEMBL591104
- Molecule type: Small molecule
- Molecular weight: 520.69
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.93
- LogP: 4.61
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCOC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL591579
- Molecule type: Small molecule
- Molecular weight: 551.17
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 102.93
- LogP: 5.03
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL332523
- Molecule type: Small molecule
- Molecular weight: 551.65
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 137.65
- LogP: 3.17
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.25

## 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 249; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL330984
- Molecule type: Small molecule
- Molecular weight: 551.65
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 137.65
- LogP: 3.17
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.14
## 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 decrease in cell viability after 72 hrs by OZBlue 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: Cc1ccccc1-c1cn(S(=O)(=O)c2ccccc2)c2c1C(=O)C(=O)C=C2
- Properties:
- ChEMBL ID: CHEMBL4084798
- Molecule type: Small molecule
- Molecular weight: 377.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 73.21
- LogP: 3.48
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47180; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: COc1ccc(SC2=CC(=O)C(=O)c3c(-c4ccccc4)cn(S(=O)(=O)c4ccccc4)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL4064932
- Molecule type: Small molecule
- Molecular weight: 501.59
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.44
- LogP: 5.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Mixed type inhibition of human N-terminal His6-tagged 15-LOX-1 E356Q mutant expressed in sf9 cells using arachidonic acid as substrate by UV-Visible spectrophotometry based Dixon plot
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Polyunsaturated fatty acid lipoxygenase ALOX15
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1oc(-c2cccc3ccccc23)nc1C#N
- Properties:
- ChEMBL ID: CHEMBL1548353
- Molecule type: Small molecule
- Molecular weight: 249.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.85
- LogP: 3.41
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.76

## 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(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1270704
- Molecule type: Small molecule
- Molecular weight: 450.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.22
- LogP: 6
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Hypouricemic activity in hypoxanthine/potassium oxonate-induced hyperuricemia mouse model assessed as reduction in uric acid level at 5 mg/kg, IG measured after 3 to 5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(NC(=O)c2ccc(-c3nnn[nH]3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5425945
- Molecular weight: 309.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.79
- LogP: 2.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## 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: O=C(Nc1ccc(Cl)cc1)c1ccc(-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5414965
- Molecular weight: 299.72
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.56
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant C-terminal GFP-fused S1P1 expressed in CHO cells assessed as induction of receptor internalization incubated for 50 mins by fluorescence based confocal laser scanning microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL366208
- Preferred name: FTY720-P
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 387.46
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 113.01
- LogP: 3.32
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.07; units nM; pChEMBL 10.15

## Query Molecule B
- Canonical SMILES: CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
- Properties:
- ChEMBL ID: CHEMBL3806205
- Molecule type: Small molecule
- Molecular weight: 409.51
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 92.78
- LogP: 4.84
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 9.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to adrenergic alpha2A receptor (unknown origin) by PDSP assay
- Assay organism: Homo sapiens
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL42
- Preferred name: CLOZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.87
- LogP: 3.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

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

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

## Query Molecule B
- Canonical SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL85
- Preferred name: RISPERIDONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 410.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.16
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6