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: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition in absence of 0.01 % Triton X-100 by continuous spectrophotometric assay
- Assay organism: Homo sapiens
- Target name: Farnesyl pyrophosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc([C@H](C)NCO)o3)CCCC(C)(C)[C@@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL4546517
- Molecule type: Unknown
- Molecular weight: 429.56
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 111.64
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.41

## 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: CC(C)C1=CC2=C(C(=O)C1=O)[C@@]1(c3nnc([C@H](C)NC(=O)OC(C)(C)C)o3)CCCC(C)(C)[C@@H]1CC2=O
- Properties:
- ChEMBL ID: CHEMBL4469324
- Molecule type: Unknown
- Molecular weight: 511.62
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.46
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of influenza A virus matrix protein 2 V27A mutant expressed in Xenopus laevis oocytes by two-electrode patch clamp assay
- Assay organism: Influenza A virus
- Assay cell type: Oocyte
- Target name: Matrix protein 2
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (A/Udorn/307/1972(H3N2))

## Reference Molecule A
- Canonical SMILES: Cl.NC1CCC2(CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2041317
- Molecule type: Small molecule
- Molecular weight: 203.76
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 3.26
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.64

## 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 IC50; relation =; value 84900; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: Cl.NC1CC[Si]2(CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2311603
- Molecule type: Small molecule
- Molecular weight: 219.83
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 3.16
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]2(O)CO)c1
- Properties:
- ChEMBL ID: CHEMBL2337347
- Molecule type: Small molecule
- Molecular weight: 424.5
- Heavy atoms: 30
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 168.38
- LogP: -1.12
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(F)c2)[C@](O)(CO)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL2337355
- Molecule type: Small molecule
- Molecular weight: 428.51
- Heavy atoms: 30
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 151.31
- LogP: -0.41
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Allosteric modulation of rat gamma-aminobutyric acid receptor A alpha1beta2gamma2S expressed in Xenopus oocytes assessed as potentiation of GABA-mediated chloride current after 20 secs by voltage clamp assay
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCC2=C1C=C1C(C)(C)OO[C@@]1(O)C[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL1814551
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 3.11
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## 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 EC50; relation =; value 65300; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: C=C[C@]1(C)CC[C@@H](C(C)C)C(=O)[C@H]1C(=C)C
- Properties:
- ChEMBL ID: CHEMBL1814552
- Molecule type: Small molecule
- Molecular weight: 220.36
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 4.01
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](CS)C(=O)O)c2nccc(CC)c12
- Properties:
- ChEMBL ID: CHEMBL389900
- Molecule type: Small molecule
- Molecular weight: 506.67
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 113.02
- LogP: 3.88
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.21

## 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: CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)c2nccc(CC)c12
- Properties:
- ChEMBL ID: CHEMBL227825
- Molecule type: Small molecule
- Molecular weight: 540.67
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 141.7
- LogP: 3.92
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: DNA gyrase subunit B
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2cc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL3323168
- Molecule type: Small molecule
- Molecular weight: 485.58
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.53
- LogP: 3.91
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.61

## 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: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCCS)c1ccn[nH]1
- Properties:
- ChEMBL ID: CHEMBL3759941
- Molecule type: Small molecule
- Molecular weight: 227.33
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 57.78
- LogP: 1.63
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL3758444
- Molecule type: Small molecule
- Molecular weight: 321.42
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 57.78
- LogP: 3.44
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hrs by neutral red assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4093424
- Molecule type: Small molecule
- Molecular weight: 440.71
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 7.2
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50400; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@H](O)CC(=O)[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4097443
- Molecule type: Small molecule
- Molecular weight: 362.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 3.14
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antigametocyte activity against ring stage Plasmodium falciparum D10 assessed as inhibition of parasite growth at 150 uM after 1 to 8 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL114
- Preferred name: SAQUINAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 670.86
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 166.75
- LogP: 3.09
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.2

## 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: CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL222559
- Preferred name: TIPRANAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.68
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.59
- LogP: 7.33
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780DDP cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1287817
- Molecule type: Small molecule
- Molecular weight: 562.79
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: 4.39
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1390; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H](OC[C@]23CC[C@H](O)C=C2CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1288407
- Molecule type: Small molecule
- Molecular weight: 605.86
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 128.48
- LogP: 4.33
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Glycine max

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2nc(C)c3c(n2)Sc2ccccc2N3)CC1
- Properties:
- ChEMBL ID: CHEMBL226300
- Molecule type: Small molecule
- Molecular weight: 327.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 44.29
- LogP: 3.14
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40700; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NNC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL3330899
- Molecule type: Small molecule
- Molecular weight: 561.09
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 116.41
- LogP: 5.78
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro competitive binding versus [N-methyl-3H]WIN-35428 in murine kidney cells transfected with cDNA for human dopamine transporter (DAT)
- Assay cell type: kidney
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL814
- Preferred name: FLUVOXAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.84
- LogP: 3.2
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.46; units nM; pChEMBL 8.84

## Query Molecule B
- Canonical SMILES: CNCCC(Oc1ccccc1OC)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL295467
- Preferred name: NISOXETINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 271.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus (A/HK/7/87(H3N2)) infected in dog MDCK cells assessed as reduction in virus-induced cytopathogenicity incubated for 7 days by microscopic analysis
- Assay organism: Influenza A virus
- Target name: Influenza A virus H3N2
- Target type: ORGANISM
- Target organism: Influenza A virus H3N2

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4465508
- Molecule type: Unknown
- Molecular weight: 445.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.47
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## 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: CCCCc1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4517740
- Molecule type: Unknown
- Molecular weight: 463.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.7
- LogP: 3.55
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibiofilm activity against Staphylococcus aureus ATCC 25923 after 24 hrs by crystal-violet stain based assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cnn(-c2ccc(S(N)(=O)=O)cc2)c1N
- Properties:
- ChEMBL ID: CHEMBL3961185
- Molecule type: Small molecule
- Molecular weight: 310.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 130.3
- LogP: 0.28
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 77000; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)Nc2ccccc2)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL3911345
- Molecule type: Small molecule
- Molecular weight: 277.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(=O)NC1(c2ccccc2)CCC(N2CCC(C3CCC(=O)O3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3085126
- Molecule type: Small molecule
- Molecular weight: 610.64
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 7.2
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CC(C(=O)N[C@]1(c2ccccc2)CC[C@H](N2CCCCC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3085124
- Molecule type: Small molecule
- Molecular weight: 526.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 7.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.92