jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in AB zebra fish larvae assessed as decrease in total swimming distance at <= MTC after 6 hrs
- Assay organism: Danio rerio
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=C(O)c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
- Properties:
- ChEMBL ID: CHEMBL3931313
- Molecule type: Small molecule
- Molecular weight: 478.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.2
- LogP: 6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## 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: CC(C)=CCC/C(C)=C/C[C@@]1(CC=C(C)C)C(=O)C(O)=C(O)c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
- Properties:
- ChEMBL ID: CHEMBL3944407
- Molecule type: Small molecule
- Molecular weight: 546.66
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.2
- LogP: 7.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 48 hrs by MTT 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: COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL323197
- Preferred name: MANGOSTIN
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 5.09
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12750; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: COc1c(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
- Properties:
- ChEMBL ID: CHEMBL5282190
- Molecular weight: 460.39
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 176.12
- LogP: 0.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Sodium/glucose cotransporter 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(F)cn12
- Properties:
- ChEMBL ID: CHEMBL3288742
- Molecule type: Small molecule
- Molecular weight: 439.83
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 129.45
- LogP: -0.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 222; units nM; pChEMBL 6.65

## Query Molecule B
- Canonical SMILES: O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(Br)cn12
- Properties:
- ChEMBL ID: CHEMBL3288739
- Molecule type: Small molecule
- Molecular weight: 500.73
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 129.45
- LogP: 0.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to C-terminal His4-tagged CYP2B4 dH/H226Y mutant (unknown origin) after 2 hrs by isothermal titration calorimetric analysis
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-c2cnc[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1231913
- Molecule type: Small molecule
- Molecular weight: 178.62
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 2.73
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL275066
- Molecule type: Small molecule
- Molecular weight: 144.18
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 1.87
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Retinoid X receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4175305
- Molecule type: Small molecule
- Molecular weight: 458.97
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.36
- LogP: 4.85
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## 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
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3=NO)C1
- Properties:
- ChEMBL ID: CHEMBL3601411
- Preferred name: TEGAVIVINT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 588.75
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 139.94
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 72 hrs by XTT colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1242745
- Preferred name: PLADIENOLIDE B
- Molecule type: Small molecule
- Molecular weight: 538.72
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.82
- LogP: 4.25
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL494107
- Molecule type: Small molecule
- Molecular weight: 507.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.85
- LogP: 2.31
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human DU145 cells assessed as histone H3 hyperacetylation at 2.5 to 5 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL2023528
- Molecule type: Small molecule
- Molecular weight: 813.86
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 251.89
- LogP: 3.18
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.04

## 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(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium berghei KBG173 infected ICR mice (Mus musculus) at 320 mg/kg/day peroral dose from day 3 post infection at day 31 by modified Thompson test
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: O=C(NCCNc1ccnc2cc(Cl)ccc12)C1CCC2(CC1)OOC1(CCCCC1)OO2
- Properties:
- ChEMBL ID: CHEMBL493088
- Molecule type: Small molecule
- Molecular weight: 475.97
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 90.94
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.47

## 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: Clc1ccc2c(NCCNCC3CCC4(CC3)OOC3(CCCCC3)OO4)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL524013
- Molecule type: Small molecule
- Molecular weight: 461.99
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 73.87
- LogP: 5.35
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP3A4 using testosterone as a substrate by LC/MS/MS analysis
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1nccs1)N1CC[C@@H](Nc2nccc(-n3cc(C4CC4)nc3-c3cccc(Cl)c3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4875016
- Molecule type: Unknown
- Molecular weight: 492.01
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.83
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: O=C(c1nccs1)N1CC[C@@H](Nc2nccc(-n3cc(C4CC4)nc3-c3ccccc3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4876338
- Molecule type: Unknown
- Molecular weight: 457.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.83
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Platelet Activating Factor (PAF) Eurofins-Panlabs radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Platelet-activating factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4549667
- Preferred name: TP-030-2
- Molecule type: Unknown
- Molecular weight: 481.35
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 67.67
- LogP: 3.12
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.58

## 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; relation =; value -27; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4097778
- Preferred name: TP-030n
- Molecule type: Small molecule
- Molecular weight: 458.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 101.81
- LogP: 1.13
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BuChE in rat serum using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCN1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4074968
- Molecule type: Small molecule
- Molecular weight: 555.72
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 71.03
- LogP: 4.57
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45400; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCN1CCN(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4077421
- Molecule type: Small molecule
- Molecular weight: 582.79
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.14
- LogP: 5.96
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human T47D cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2ccsc2)c1
- Properties:
- ChEMBL ID: CHEMBL4161923
- Molecule type: Small molecule
- Molecular weight: 577.11
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 91.85
- LogP: 5.84
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18690; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4159959
- Molecule type: Small molecule
- Molecular weight: 571.08
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.85
- LogP: 5.78
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 1a isolate H77 harboring NS3 R155K mutant gene assessed as luciferase activity after 72 hrs by cell-based replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)C)C(=O)N3C2)c2ccc(OC)c(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL3120772
- Molecule type: Small molecule
- Molecular weight: 769.92
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 191.56
- LogP: 3.81
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5cnn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL3120764
- Molecule type: Small molecule
- Molecular weight: 806.94
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 213.04
- LogP: 2.62
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida glabrata
- Assay organism: Nakaseomyces glabratus
- Target name: Nakaseomyces glabratus
- Target type: ORGANISM
- Target organism: Nakaseomyces glabratus

## Reference Molecule A
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCn1cc(COc2ccc(C=O)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL478513
- Molecule type: Small molecule
- Molecular weight: 356.34
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 117.97
- LogP: 1.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## 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: Cc1ccc(OCc2cn(CCn3c([N+](=O)[O-])cnc3C)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL476060
- Molecule type: Small molecule
- Molecular weight: 342.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 2.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: NAD-dependent protein deacetylase sirtuin-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL2165278
- Molecule type: Small molecule
- Molecular weight: 850.98
- Heavy atoms: 61
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 324.49
- LogP: -0.16
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL2165279
- Molecule type: Small molecule
- Molecular weight: 808.94
- Heavy atoms: 58
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 321.41
- LogP: -0.34
- Rotatable bonds: 24
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0