jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Pteridine reductase, putative
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei brucei (strain 927/4 GUTat10.1)

## Reference Molecule A
- Canonical SMILES: Nc1nc2ccc(Cl)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL269158
- Molecule type: Small molecule
- Molecular weight: 167.6
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: 1.8
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2nc(N)sc2c1
- Properties:
- ChEMBL ID: CHEMBL445168
- Molecule type: Small molecule
- Molecular weight: 208.24
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.21
- LogP: 1.67
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected Sf9 cells using H3K9me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 4C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CC3CCc4ccccc43)cn2)c1
- Properties:
- ChEMBL ID: CHEMBL4289252
- Molecule type: Small molecule
- Molecular weight: 410.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.28
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4277458
- Molecule type: Small molecule
- Molecular weight: 400.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.51
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ephrin type-B receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 2642.06; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of lipid peroxidation in human HCT-116 cells at 5 uM incubated for 24 hrs by TBARS assay
- 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: Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4742685
- Molecule type: Unknown
- Molecular weight: 474.3
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.25
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## 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: Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL4745360
- Molecule type: Unknown
- Molecular weight: 564.1
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.25
- LogP: 4.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of P-gp mediated efflux in adriamycin-resistant human HepG2 cells assessed as intracellular rhodamine-123 accumulation at 1 uM incubated in dark condition for 90 mins by flow cytometry
- Assay organism: Homo sapiens
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O/C1=C(\C)[C@H]2O[C@](C)([C@@H](OC(C)=O)[C@]3(OC(C)=O)[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@@H](C)[C@@H]3OC(C)=O)[C@H]2O[C@@H]2C(C)(C)[C@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4531598
- Molecule type: Unknown
- Molecular weight: 772.8
- Heavy atoms: 55
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 16
- TPSA: 205.86
- LogP: 3.31
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.21

## 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: CC(=O)O[C@@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@](C)(O)CCC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4473970
- Molecule type: Unknown
- Molecular weight: 680.79
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 165.89
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans by alamar blue assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COc1cc(C(C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL220937
- Molecule type: Small molecule
- Molecular weight: 358.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.74
- LogP: 1.71
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(C(O)C#Cc2cnc(N)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL384443
- Molecule type: Small molecule
- Molecular weight: 330.34
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.74
- LogP: 0.75
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: S-formylglutathione hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 116.45; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: Oc1ccc(Cl)cc1C1=NN(c2ccccn2)C(c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4635246
- Molecule type: Unknown
- Molecular weight: 349.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.72
- LogP: 4.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Enterovirus A71 genotype C
- Assay organism: Enterovirus A71
- Target name: Enterovirus A71
- Target type: ORGANISM
- Target organism: Enterovirus A71

## Reference Molecule A
- Canonical SMILES: O=C1N(CCCCCOc2ccc(-c3ccccc3)cc2)CCN1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL46381
- Molecule type: Small molecule
- Molecular weight: 401.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 5.24
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.46

## 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 IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: O=C1N(CCCCCOc2ccc(Br)cc2)CCN1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL46646
- Molecule type: Small molecule
- Molecular weight: 404.31
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 4.34
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse 4T1 cells assessed as inhibition of cell proliferation measured by SRB assay
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)/C(=C/c1ccc(Br)cc1)C[P+](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4855192
- Molecule type: Unknown
- Molecular weight: 686.38
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 3.03
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: COc1ccc([P+](C/C(=C\c2ccc(Br)cc2)C(=O)OC(C)(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4860062
- Molecule type: Unknown
- Molecular weight: 728.46
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 4.2
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R/T790M double mutant
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)Cc4ccccc4)c23)C1
- Properties:
- ChEMBL ID: CHEMBL1271618
- Molecule type: Small molecule
- Molecular weight: 451.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 81.59
- LogP: 2.71
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4107; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: CCN(CC)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
- Properties:
- ChEMBL ID: CHEMBL1272324
- Molecule type: Small molecule
- Molecular weight: 465.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 81.59
- LogP: 3.62
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC9 after 60 mins by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCc1ccn(Cc2ccc(Nc3ccccc3)cc2)n1)NO
- Properties:
- ChEMBL ID: CHEMBL3335299
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.18
- LogP: 3.89
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18300; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: O=C(CCCCc1ccn(Cc2cccc(-c3ccccc3)c2)n1)NO
- Properties:
- ChEMBL ID: CHEMBL3335283
- Molecule type: Small molecule
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.15
- LogP: 3.82
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Varicella zoster virus infected in HFF cells by plaque reduction assay
- Assay organism: Human alphaherpesvirus 3
- Assay cell type: HFF
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)cc1c32
- Properties:
- ChEMBL ID: CHEMBL1092799
- Molecule type: Small molecule
- Molecular weight: 480.95
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.88
- LogP: 2.39
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@@H](O)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1077295
- Molecule type: Small molecule
- Molecular weight: 585.06
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.02
- LogP: 4.47
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-d-glucopyranoside as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins
- Assay organism: Homo sapiens
- Target name: Alpha glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(c2c(N)c3ccccc3oc2=O)c2c(N)c3ccccc3oc2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4459976
- Molecule type: Unknown
- Molecular weight: 424.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.46
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

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

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

## Query Molecule B
- Canonical SMILES: COc1cc(C(c2c(N)c3ccccc3oc2=O)c2c(N)c3ccccc3oc2=O)cc(Br)c1O
- Properties:
- ChEMBL ID: CHEMBL4462160
- Molecule type: Unknown
- Molecular weight: 535.35
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 141.92
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Guinea pig cytomegalovirus (strain 22122; ATCC VR-682) infected in guinea pig lung fibroblast after 6 to 7 days by plaque reduction assay
- Assay organism: Guinea pig cytomegalovirus (strain 22122 / ATCC VR682) (GPCMV)
- Target name: Caviid betaherpesvirus 2
- Target type: ORGANISM
- Target organism: Caviid betaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL1673059
- Molecule type: Small molecule
- Molecular weight: 274.15
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.22
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as zone of inhibition at 100 ug/ml by agar well diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=CC3=NNC(=O)C3C(c3cccc([N+](=O)[O-])c3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3356228
- Molecule type: Small molecule
- Molecular weight: 363.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.83
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.67

## 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: CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3356226
- Molecule type: Small molecule
- Molecular weight: 371.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.51
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0