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: Antiproliferative activity against human PC3 cells assessed as inhibition of cell proliferation incubated for 18 hrs followed by MTT addition for 4 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)(O)OCCSC(=S)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3331179
- Molecule type: Small molecule
- Molecular weight: 495.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 7.72
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65700; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCOP(=O)(O)OCCSC(=S)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3331184
- Molecule type: Small molecule
- Molecular weight: 425.6
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 5.76
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled PGC-1 coactivator recruitment incubated for 10 mins measured by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCCCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5086315
- Molecule type: Unknown
- Molecular weight: 742.99
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.22
- LogP: 9.2
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.54; units nM; pChEMBL 7.87

## Query Molecule B
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5092721
- Molecule type: Unknown
- Molecular weight: 656.83
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.34
- LogP: 7.69
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human LPA3 receptor expressed in RH7777 cells by calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: RH7777
- Target name: Lysophosphatidic acid receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)P(=O)(O)O1
- Properties:
- ChEMBL ID: CHEMBL210117
- Molecule type: Small molecule
- Molecular weight: 436.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 7.06
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3170; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
- Properties:
- ChEMBL ID: CHEMBL211465
- Molecule type: Small molecule
- Molecular weight: 406.57
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 6.1
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]RTI55 from human NET transfected in COS1 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-1
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Oc1ccccc1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
- Properties:
- ChEMBL ID: CHEMBL401071
- Molecule type: Small molecule
- Molecular weight: 333.21
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 5.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 85000; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: O=C(OCCF)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
- Properties:
- ChEMBL ID: CHEMBL401070
- Molecule type: Small molecule
- Molecular weight: 303.16
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.44
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by sulforhodamine B 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: c1ccc2sc(SCCCCn3ccnc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL3415249
- Molecule type: Small molecule
- Molecular weight: 289.43
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.71
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55070; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: Brc1cccc(OCCCCn2ccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL482686
- Molecule type: Small molecule
- Molecular weight: 295.18
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(-c2nnn[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL3937384
- Molecule type: Small molecule
- Molecular weight: 691.81
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 181.1
- LogP: 5.66
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 63.8; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against TBEV Absettarov infected in porcine PEK cells assessed as inhibition of viral reproduction by measuring plaque reduction preincubated for 1 hr followed by overlaying with 1.26% methylcellulose and measured after 6 days by gentian violet staining-based assay
- Assay organism: Tick-borne encephalitis virus
- Target name: Tick-borne encephalitis virus
- Target type: ORGANISM
- Target organism: Tick-borne encephalitis virus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c3cccc4cccc(c5cccc1c52)c43
- Properties:
- ChEMBL ID: CHEMBL4648813
- Molecule type: Unknown
- Molecular weight: 296.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.44
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
- Properties:
- ChEMBL ID: CHEMBL4634980
- Molecule type: Unknown
- Molecular weight: 518.53
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.78
- LogP: 2.6
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 8.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells by mechanistic assay
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
- Properties:
- ChEMBL ID: CHEMBL496690
- Molecule type: Small molecule
- Molecular weight: 473.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.8
- LogP: 4.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.39

## 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: NC[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
- Properties:
- ChEMBL ID: CHEMBL482537
- Molecule type: Small molecule
- Molecular weight: 523.38
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.8
- LogP: 5.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc2sc(C(=O)NCc3ccc(-c4ccnc(F)c4)cc3)c(N)c2c1C
- Properties:
- ChEMBL ID: CHEMBL4094439
- Molecule type: Small molecule
- Molecular weight: 407.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.79
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Cc1nnc2sc(C(=O)NCc3ccc(-c4ccncc4)cc3)c(N)c2c1C
- Properties:
- ChEMBL ID: CHEMBL4070692
- Molecule type: Small molecule
- Molecular weight: 389.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.79
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversal activity against adriamycin-mediated resistance in human MCF7/ADM cells assessed as cell growth inhibition by measuring adriamycin IC50 at 0.1 uM incubated for 48 hrs by MTT method
- Assay organism: Homo sapiens
- Assay cell type: MCF7/ADM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(-c3ccc4ncnc(NCc5ccccc5F)c4c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL5574333
- Molecular weight: 591.69
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 5.85
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69600; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(-c3ccc4ncnc(NCc5ccc(F)cc5)c4c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL5565512
- Molecular weight: 591.69
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 5.85
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human WS1 cells by thymidine incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: WS1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL388152
- Molecule type: Protein
- Molecular weight: 585.79
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 145.5
- LogP: 2.46
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC2CCCCC2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL268423
- Molecule type: Protein
- Molecular weight: 639.88
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 136.71
- LogP: 3.73
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HCV infected in human Huh7.5 cells assessed as reduction in HCV core protein expression measured after 72 hrs by Western blotting analysis
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh7.5
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5079487
- Molecule type: Unknown
- Molecular weight: 502.11
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 36.75
- LogP: 5.12
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## 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: CN1CCCN(c2ccc(C#N)c(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5085849
- Molecule type: Unknown
- Molecular weight: 515.65
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 36.75
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-Epibatidine from alpha4beta2* nAChR in Sprague-Dawley rat cortical membranes pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3628506
- Molecule type: Small molecule
- Molecular weight: 281.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 2.31
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.94

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.01; units nM; pChEMBL 10.92

## Query Molecule B
- Canonical SMILES: Clc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3628502
- Molecule type: Small molecule
- Molecular weight: 320.22
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 3.61
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 10.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2cccc(OC)c2C1
- Properties:
- ChEMBL ID: CHEMBL378073
- Molecule type: Small molecule
- Molecular weight: 396.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.49
- LogP: 4.96
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15.8; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(Cl)cccc13)C1CCC1)CO2
- Properties:
- ChEMBL ID: CHEMBL485624
- Molecule type: Small molecule
- Molecular weight: 455.96
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.35
- LogP: 4.85
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV-2 Lyons by cell based assay
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)nc2o1
- Properties:
- ChEMBL ID: CHEMBL2041080
- Molecule type: Small molecule
- Molecular weight: 368.39
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 138.18
- LogP: -0.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.51

## 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: C[n+]1cccc(C#Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)[nH]c2=O)c1.[I-]
- Properties:
- ChEMBL ID: CHEMBL2334549
- Molecule type: Small molecule
- Molecular weight: 517.28
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 148.89
- LogP: -6.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0