jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity in HIV infected CEM cells as effective concentration at which 50% of the cells are protected from cytopathic effect.
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CCRF-CEM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nc(CCC2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O2)cs1
- Properties:
- ChEMBL ID: CHEMBL431976
- Molecule type: Small molecule
- Molecular weight: 532.73
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.75
- LogP: 6.04
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: Cc1cc(SC2=C(O)O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
- Properties:
- ChEMBL ID: CHEMBL285759
- Molecule type: Small molecule
- Molecular weight: 483.67
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.78
- LogP: 6.2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells assessed as decrease in cell density at 5 uM after 24 to 48 hrs by phase contrast microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3235010
- Molecule type: Small molecule
- Molecular weight: 339.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C1COc2ccc(C(=O)/C=C/c3ccccc3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL1505847
- Molecule type: Small molecule
- Molecular weight: 279.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 2.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against antimony resistant Leishmania donovani MC8-R infected in mouse J774 macrophage
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CCOc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OCC)o1
- Properties:
- ChEMBL ID: CHEMBL1276549
- Molecule type: Small molecule
- Molecular weight: 546.63
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 129.14
- LogP: 7.08
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CC(C)Oc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OC(C)C)o1
- Properties:
- ChEMBL ID: CHEMBL1275764
- Molecule type: Small molecule
- Molecular weight: 574.69
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 129.14
- LogP: 7.85
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as dopachrome formation at 100 uM measured for 10 mins by spectrophotometric method relative to control
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: COc1ccc(P2(=S)NC(=S)C3=C(N2)Oc2c(c(=S)oc4ccccc24)C3c2ccc(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3792616
- Molecule type: Small molecule
- Molecular weight: 594.68
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.12
- LogP: 6.08
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(P2(=S)NC(=S)C3=C(N2)Oc2c(c(=S)oc4ccccc24)C3c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3793771
- Molecule type: Small molecule
- Molecular weight: 534.62
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 55.66
- LogP: 6.06
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Insecticidal activity against Drosophila suzukii assessed as male mortality at 112.3 g/ha by direct application at 22 degC measured after 24 hr
- Assay organism: Drosophila suzukii
- Target name: Drosophila suzukii
- Target type: ORGANISM
- Target organism: Drosophila suzukii

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@@H]4C[C@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL506084
- Preferred name: AZADIRACHTIN A
- Molecule type: Small molecule
- Molecular weight: 720.72
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 215.34
- LogP: -0.2
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.14

## 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: CN1COCN(Cc2cnc(Cl)s2)/C1=N\[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL1896251
- Preferred name: THIAMETHOXAM
- Molecule type: Small molecule
- Molecular weight: 291.72
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 84.1
- LogP: 1.02
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Nephroprotective activity against adenine and potassium oxonate-induced hyperuricemia Kunming mouse model assessed as reduction in connective tissue hyperplasia at 20 mg/kg, po administered via gavage and measured after 21 days by hematoxylin-eosin and Masson trichrome staining based optical microscopic analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3ncco3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL5195751
- Molecular weight: 650.59
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 16
- TPSA: 214.32
- LogP: 1.08
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3ccc(Br)c4ccccc34)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL5199315
- Molecular weight: 788.6
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 188.29
- LogP: 4.01
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Calcium Channel Type L, Dihydropyridine radioligand binding (ligand: [3H] Nitrendipine)
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL83
- Preferred name: TAMOXIFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8585; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1479
- Preferred name: DANAZOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.26
- LogP: 4.22
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindole)
- Assay cell type: HEK293
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL7002
- Preferred name: CIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 333.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 3.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26894; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Kallikrein-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1184949
- Molecule type: Small molecule
- Molecular weight: 530.52
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 135.76
- LogP: 6.27
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.11

## 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: N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3770794
- Molecule type: Small molecule
- Molecular weight: 395.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.43
- LogP: 4.89
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of erm(C) expression in Escherichia coli JM109 harboring Staphylococcus aureus erm(C)-containing pERMZalpha reporter plasmid at 1.5 mg/ml after 36 hrs at 37 degC by disc-based beta-galactosidase reporter gene assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1136
- Preferred name: TELITHROMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 812.02
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 171.85
- LogP: 4.93
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.18

## 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: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1255848
- Molecule type: Small molecule
- Molecular weight: 797
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 166.06
- LogP: 4.88
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human EIF2A incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Eukaryotic translation initiation factor 2A
- 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 = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 25676.98; units nM; pChEMBL 4.59

## 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: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells by MTT colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C[C@H]2O[C@H]([C@@H](O)c3cccs3)[C@H](O)[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL5527909
- Molecular weight: 256.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.99
- LogP: 0.23
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.74

## 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 18770; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: O=C1C[C@H]2O[C@H]([C@H](O)c3ccccc3)[C@H](O)[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL1171386
- Molecule type: Small molecule
- Molecular weight: 250.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 0.16
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus MetRS expressed in Escherichia coli BL21(DE3) cells measured after 2.5 hrs in presence of ATP by pre-transfer editing assay
- Assay organism: Staphylococcus aureus
- Target name: Methionine--tRNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus (strain Mu50 / ATCC 700699)

## Reference Molecule A
- Canonical SMILES: N=C(NCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5542607
- Molecular weight: 477.4
- Heavy atoms: 32
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 4
- TPSA: 167.58
- LogP: 3.4
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17300; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL790
- Preferred name: CHLORHEXIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 505.46
- Heavy atoms: 34
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 4
- TPSA: 167.58
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication treated from day 2 to day 8 by real time fluorescence qPCR analysis
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5570736
- Molecular weight: 490.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 143.48
- LogP: 3.11
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: COC(=O)CN[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5594965
- Molecular weight: 448.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 143.48
- LogP: 1.94
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antihypertensive activity in Dahl salt-sensitive rat model assessed as decrease of systolic blood pressure at 60 mg/kg, po bid for 21 days
- Assay organism: Rattus norvegicus
- Assay tissue: Artery
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
- Properties:
- ChEMBL ID: CHEMBL1095097
- Preferred name: EPLERENONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.5
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.2
- LogP: 3.12
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.48

## 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: COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1215622
- Molecule type: Small molecule
- Molecular weight: 388.79
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.72
- LogP: 2.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1