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: Cytotoxicity against human HL60 cells after 48 hrs by MTT assay
- 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: Cc1n(Cc2cc3ccccc3o2)cc[n+]1Cc1ccccc1Br.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2430072
- Molecule type: Small molecule
- Molecular weight: 462.19
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 21.95
- LogP: 1.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1280; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: O=C(C[n+]1ccn(Cc2cc3ccccc3o2)c1)c1ccc2ccccc2c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2430084
- Molecule type: Small molecule
- Molecular weight: 447.33
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.02
- LogP: 1.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone-lysine N-methyltransferase NSD2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5422577
- Molecular weight: 583.69
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 142.86
- LogP: 4.32
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)NCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5440549
- Molecular weight: 739.88
- Heavy atoms: 54
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 233.86
- LogP: 3.07
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U937 cells assessed as reduction in cell viability
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cn1ncc(Cl)c1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4451854
- Molecule type: Unknown
- Molecular weight: 455.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.95
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 188; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: Cl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
- Properties:
- ChEMBL ID: CHEMBL4435124
- Molecule type: Unknown
- Molecular weight: 455.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.95
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Trypanocidal activity against Trypanosoma brucei brucei s427 at 5 uM measured over 1 hr by propidium iodide staining-based fluorimetric analysis
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(N=C2NCCN2)c(Cl)c1)c1ccc(N=C2NCCN2)cc1
- Properties:
- ChEMBL ID: CHEMBL3613560
- Molecule type: Small molecule
- Molecular weight: 397.87
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 101.94
- LogP: 1.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.54

## 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(N=C2NCCN2)cc1)c1ccc(N=C2NCCN2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3613557
- Molecule type: Small molecule
- Molecular weight: 381.42
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 101.94
- LogP: 1.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cryptococcus neoformans H99 PLB1activity
- Assay organism: Cryptococcus neoformans
- Target name: Phospholipase B
- Target type: SINGLE PROTEIN
- Target organism: Cryptococcus neoformans var. neoformans B-3501A

## Reference Molecule A
- Canonical SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL199345
- Molecule type: Small molecule
- Molecular weight: 778.26
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 10.01
- Rotatable bonds: 43
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CCC[N+](CCC)(CCC)CCCCCCCCCCCC[N+](CCC)(CCC)CCC.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL201015
- Molecule type: Small molecule
- Molecular weight: 614.68
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 2.99
- Rotatable bonds: 25
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells assessed as decrease in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1C2=C(OC(Cn3nncc3-c3ccccc3)C2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3916262
- Molecule type: Small molecule
- Molecular weight: 357.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 3.07
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3020; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CCCCCCc1cn(CC2CC3=C(O2)c2ccccc2C(=O)C3=O)nn1
- Properties:
- ChEMBL ID: CHEMBL3974809
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 3.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against radioligand [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor in rat
- Target name: Serotonin 2 (5-HT2) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)CCc1cccc(OC)c1OCCc1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL542047
- Molecule type: Small molecule
- Molecular weight: 391.98
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 5.4
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8800; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: CCCN(CCC)CCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL11803
- Molecule type: Small molecule
- Molecular weight: 449.98
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.78
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration measured against Rhinovirus serotype 9
- Assay organism: Enterovirus
- Target name: Enterovirus
- Target type: ORGANISM
- Target organism: Enterovirus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL416937
- Molecule type: Small molecule
- Molecular weight: 301.78
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCc1ccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL293659
- Molecule type: Small molecule
- Molecular weight: 315.81
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin K (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(C(=O)NCC(=O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2316589
- Molecule type: Small molecule
- Molecular weight: 479.6
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.23
- LogP: 3.54
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.5; units nM; pChEMBL 8.46

## Query Molecule B
- Canonical SMILES: CC(C)CC(NC(=O)c1ccncc1)C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2316313
- Molecule type: Small molecule
- Molecular weight: 538.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 143.56
- LogP: 2.68
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rice alpha-glucosidase assessed as para-nitrophenol formation at 100 uM after 15 mins by spectrophotometric analysis
- Assay organism: Oryza sativa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.Cl.N[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3216992
- Molecule type: Small molecule
- Molecular weight: 251.11
- Heavy atoms: 14
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 132.96
- LogP: -3.06
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.27

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: N[C@]12NC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL2012658
- Molecule type: Small molecule
- Molecular weight: 219.2
- Heavy atoms: 15
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 148.07
- LogP: -4.22
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDGFRbeta : Automated FLIPR (Fluorometric Imaging Plate Reader) technology was used to screen for inhibitors of PDGF-induced increases in intracellular calcium levels in fluorescent dye loaded endothelial cells. NHDF-Ad (Normal Human Dermal Fibroblasts, Adult; Lonza) were seeded in 384-well fibronectin coated black-walled plates overnight @ 37° C./5% CO2. Cells were loaded with calcium indicator Fluo-4 for 45 minutes at 37° C. Cells were washed 2 times (Elx405, Biotek Instruments) to remove extracellular dye. For screening, cells were pre-incubated with test agents for 30 minutes, at a single concentration (10 uM) or at concentrations ranging from 0 to 10 uM followed by PDGF-BB stimulation (30 ng/mL). Changes in fluorescence at 516 nm were measured simultaneously in all 384 wells using a cooled CCD camera. Data were generated by determining max-min fluorescence levels for unstimulated, stimulated, and drug treated samples.
- Assay organism: Homo sapiens
- Assay cell type: Endothelial cell
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)c(C(=O)Nc2cccc(C#Cc3cc(C(=O)N=S(C)(C)=O)cnc3N)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3938643
- Molecule type: Small molecule
- Molecular weight: 464.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 114.51
- LogP: 3.63
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8; comment 368456

## Query Molecule B
- Canonical SMILES: COC(=O)CCCCS(C)(=O)=NC(=O)c1cnc(N)c(C#Cc2cccc(C(=O)Nc3cccc(C)c3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3911919
- Molecule type: Small molecule
- Molecular weight: 546.65
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 140.81
- LogP: 4.21
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against histone deacetylase (HDAC)
- Assay organism: Rattus norvegicus
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL99
- Preferred name: TRICHOSTATIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: C[C@H](/C=C/C=C/C(=O)NO)NC(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL417594
- Molecule type: Small molecule
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 1.49
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against 0.02 MOI wild type HIV1 NL4-3 infected in human MT2 cells measured after 5 days by RT SPA
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.O
- Properties:
- ChEMBL ID: CHEMBL5314362
- Preferred name: ENTECAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.3
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 161.55
- LogP: -1.65
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 449; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
- Properties:
- ChEMBL ID: CHEMBL2114149
- Molecule type: Small molecule
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 0.44
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: CC1(C)O[C@@H]2O[C@H]3C(CO)=NO[C@H]3[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL93319
- Molecule type: Small molecule
- Molecular weight: 215.21
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.51
- LogP: -0.39
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: GABA A receptor alpha-5/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL12
- Preferred name: DIAZEPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 284.75
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 3.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Oc1c(-c2ccsc2)cnc2c(-c3ccccn3)cnn12
- Properties:
- ChEMBL ID: CHEMBL104568
- Molecule type: Small molecule
- Molecular weight: 294.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.31
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.13