jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1: Hit Confirmation using MMS Stimulated ELG1. (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Target name: ATPase family AAA domain-containing protein 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1454960
- Molecule type: Small molecule
- Molecular weight: 474.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.14
- LogP: 5.2
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## 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 Potency; value 19872.2; units nM; comment active

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccccc1NS(=O)(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL1589042
- Molecule type: Small molecule
- Molecular weight: 304.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MAPK/NFkappaB in ICR mouse RAW264.7 cells assessed as reduction in LPS-induced TNFalpha production at 10 uM pretreated for 0.5 hrs followed by LPS challenge and measured after 24 hrs by ELISA relative to control
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL465843
- Preferred name: PIPLARTINE
- Molecule type: Small molecule
- Molecular weight: 317.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.07
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## 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: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Gamma-aminobutyric acid receptor subunit alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cncc(Cn2c(=O)c3cncn3c3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL5282000
- Molecular weight: 290.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.19
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: O=c1c2cncn2c2ccccc2n1Cc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL5271002
- Molecular weight: 276.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.19
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Escherichia coli PQ35 at 10 to 500 uM by SOS-chromotest
- Assay organism: Escherichia coli
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2noc(CC(=O)Nc3ccc(NC(=O)Cc4onc(-c5ccc(OC)cc5)c4-c4ccc(OC)cc4)cc3)c2-c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4791495
- Molecule type: Unknown
- Molecular weight: 750.81
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 147.18
- LogP: 8.73
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.11

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

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL259972
- Preferred name: MOFEZOLAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 339.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human H1299 cells after 2 days
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ccc(-c2ccncc2)c2cccnc12)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3633445
- Molecule type: Small molecule
- Molecular weight: 362.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.84
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9480; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ccc(-c2cccnc2)c2cccnc12)c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3633440
- Molecule type: Small molecule
- Molecular weight: 429.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.95
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cloned CA5B by stopped-flow CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 5B, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
- Properties:
- ChEMBL ID: CHEMBL286738
- Preferred name: IROSUSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 309.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.6
- LogP: 1.64
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 720; units nM; pChEMBL 6.14

## 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: 0.11

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Salmonella typhi at 400 ug/ml after 48 hrs by disc-diffusion assay
- Assay organism: Salmonella enterica subsp. enterica serovar Typhi
- Target name: Salmonella typhi
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhi

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc2ccccc2[N+](=O)[O-])ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL227055
- Molecule type: Small molecule
- Molecular weight: 490.86
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 157.18
- LogP: 2.08
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.11

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc2O)N1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL441720
- Molecule type: Small molecule
- Molecular weight: 422.83
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.4
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi MHOM/Pe/2011/Arequipa DTU 5 trypomastigotes infected in Balb/c mouse assessed as reduction in parasitaemia level at 20 mg/kg, po once daily for 5 consecutive days starting from day 10 post infection measured every 2 to 3 days up to day 50 post infection starting from day 7 post infection by Neubauer chamber method
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL4447402
- Molecule type: Unknown
- Molecular weight: 295.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.65
- LogP: 1.66
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.5

## 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: CCCCCCCCCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL4450115
- Molecule type: Unknown
- Molecular weight: 435.7
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.65
- LogP: 5.56
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Target name: Lethal(3)malignant brain tumor-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ccccc1)c1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL1520133
- Molecule type: Small molecule
- Molecular weight: 459.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.57
- LogP: 6.38
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 Potency; value 23778.1; units nM; comment active

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL1433062
- Molecule type: Small molecule
- Molecular weight: 386.79
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.43
- LogP: 2.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Compound recovery
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in human plasma assessed as compound formation treated with [14C]brivanib alaninate at 800 mg, po administered as single dose via gavage measured after 2 hrs by HPLC analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(=O)O)c(C)c34)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3527570
- Molecule type: Small molecule
- Molecular weight: 370.34
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.74
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Compound recovery; text metabolite_not_detected

## Query Molecule B
- Canonical SMILES: Cc1cc2c(F)c(Oc3ncnn4cc(O)c(C)c34)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL380905
- Molecule type: Small molecule
- Molecular weight: 312.3
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.44
- LogP: 3.46
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Hepatitis C virus genotype 5a NS4B
- Assay organism: Hepacivirus hominis
- Target name: Non-structural protein 4b
- Target type: SINGLE PROTEIN
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3545363
- Preferred name: GLECAPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 838.88
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 195.22
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.1; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4297647
- Preferred name: FURAPREVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 897.06
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 208.36
- LogP: 6.61
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli ATCC 35218 at 20 ug/ml by CLSI method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)c2nc(C(C)(C)C)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2022100
- Molecule type: Small molecule
- Molecular weight: 627.84
- Heavy atoms: 45
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 8
- TPSA: 242.17
- LogP: 1.58
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.06

## 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(NC(C)CCCNC(=O)[C@@H](CCCN)NC(=O)[C@H](N)CCCN)c2nc(C(C)(C)C)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2022101
- Molecule type: Small molecule
- Molecular weight: 543.76
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 170.41
- LogP: 2.53
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Moloney murine leukemia virus reverse transcriptase assessed as [3H]-dTMP incorporation after 30 to 120 mins
- Assay organism: Moloney murine leukemia virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@@]23SS[C@]1(C)C(=O)N2c1ccccc1C3(C)C
- Properties:
- ChEMBL ID: CHEMBL3273413
- Molecule type: Small molecule
- Molecular weight: 320.44
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 2.59
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.69

## 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: CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2c1ccccc1C3(C)C
- Properties:
- ChEMBL ID: CHEMBL3273412
- Molecule type: Small molecule
- Molecular weight: 320.44
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 2.59
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus A/California/2/2014 (H3N2) infected in MDCK cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by CCK8 based microplate spectrophotometric analysis
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)c2c(O)c(=O)ccn2N2[C@H](c3ccccc3)c3cc(F)c(F)cc3OCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5570012
- Molecular weight: 439.42
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.01
- LogP: 2.75
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
- Properties:
- ChEMBL ID: CHEMBL4297215
- Preferred name: BALOXAVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 483.5
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.01
- LogP: 2.98
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on actin protein expression in human MCF7 cells at 0.5 and 10 fold antiproliferative IC50 incubated for 24 hrs by Western blotting method
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4ccc(Br)cc4)c3)c(-c3cccc(C(F)(F)F)c3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4175332
- Molecule type: Small molecule
- Molecular weight: 609.49
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 8.53
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.24

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

## Query Molecule B
- Canonical SMILES: CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4160230
- Molecule type: Small molecule
- Molecular weight: 609.49
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 8.53
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0