jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(OC(C)C)C(C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL442057
- Molecule type: Small molecule
- Molecular weight: 360.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.17
- LogP: 1.56
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CCC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL388982
- Molecule type: Small molecule
- Molecular weight: 374.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.17
- LogP: 1.95
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CF-1 mouse model of maximal electroshock-induced seizure assessed as suppression of tonic hind limb extension at 300 mg/kg, ip measured at 0.5 hrs post dose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(OCC(=O)N[C@H]2CC[C@H](O)CC2)c1C
- Properties:
- ChEMBL ID: CHEMBL4569078
- Molecule type: Unknown
- Molecular weight: 277.36
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 2.1
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.89

## 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: Cc1cc(C)c(OCC(=O)NCC(O)c2ccccc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4565256
- Molecule type: Unknown
- Molecular weight: 313.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 2.84
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L929 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: L929
- Target name: L929
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1720; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c(-c3cccc4ccccc34)coc21
- Properties:
- ChEMBL ID: CHEMBL4166476
- Molecule type: Small molecule
- Molecular weight: 324.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.88
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: N=C(N)c1cccc(COc2ccc(C(=N)N)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2418026
- Molecule type: Small molecule
- Molecular weight: 302.76
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 108.97
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.5

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

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

## Query Molecule B
- Canonical SMILES: Cc1ccccc1[P+](Cc1ccccc1)(c1ccccc1C)c1ccccc1C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3229253
- Molecule type: Small molecule
- Molecular weight: 430.96
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 3.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
- Target name: Carbonic anhydrase 4
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL351044
- Molecule type: Small molecule
- Molecular weight: 382.8
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.4
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: Cn1nc(S(N)(=O)=O)s/c1=N\Cc1cc(=O)oc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL161443
- Molecule type: Small molecule
- Molecular weight: 386.84
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 120.55
- LogP: 0.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Kunming mouse assessed as behavioral abnormalities at 2000 to 5001 mg/kg, po measured for 14 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
- Properties:
- ChEMBL ID: CHEMBL4878090
- Molecule type: Unknown
- Molecular weight: 467.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 105.72
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## 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: C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
- Properties:
- ChEMBL ID: CHEMBL4863078
- Molecule type: Unknown
- Molecular weight: 455.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 105.72
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-pentazocine from guinea pig brain sigma 1 receptor incubated for 120 mins by liquid scintillation counting method
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: c1ccc(CN[C@H]2CCC[C@]3(C2)OCCc2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4797610
- Molecule type: Unknown
- Molecular weight: 307.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 4.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 95; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: Cc1ccccc1NC(=N)Nc1ccccc1C
- Properties:
- ChEMBL ID: CHEMBL282433
- Preferred name: DITOLYLGUANIDINE
- Molecule type: Small molecule
- Molecular weight: 239.32
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 47.91
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist dissociation constant in rat vas deferens, number of determinations => 3.
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL836
- Preferred name: TAMSULOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 408.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.88
- LogP: 2.34
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.34; units nM; pChEMBL 9.47

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL709
- Preferred name: ALFUZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 389.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.83
- LogP: 1.35
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human ACHN cells assessed as cell growth inhibition measured after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: ACHN
- Target name: ACHN
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CC)cc1
- Properties:
- ChEMBL ID: CHEMBL2165736
- Molecule type: Small molecule
- Molecular weight: 348.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1584.89; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL38434
- Preferred name: BREQUINAR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 375.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 5.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as inhibition of cell proliferation after 96 hrs
- 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: COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)N1CCCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL3134555
- Molecule type: Small molecule
- Molecular weight: 505.04
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.26
- LogP: 4.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.2; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)Nc1ccc(C#N)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL3134517
- Molecule type: Small molecule
- Molecular weight: 552.05
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.84
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at TrkB receptor in C57BL/J6 mouse brain assessed as TrkB phosphorylation at tyrosine 706 in hippocampus at 2.5 mg/kg, po after 2 hrs by immunoblotting analysis
- Assay organism: Mus musculus
- Assay tissue: Hippocampus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(N3CCCC3)cc2)oc2c1ccc1cc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL2206412
- Molecule type: Small molecule
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.24
- LogP: 4.54
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## 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: Cc1nc2ccc3c(=O)cc(-c4ccc(N5CCCC5)cc4)oc3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2206420
- Molecule type: Small molecule
- Molecular weight: 345.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 4.24
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Estrogenic activity in luciferase transfected human T47D cells assessed as drug level causing stimulation of cell proliferation equivalent to 10 pM estradiol by luciferase reporter gene 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: COc1ccc(C2COc3c(ccc(O)c3O)C2)c(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL1089730
- Molecule type: Small molecule
- Molecular weight: 318.33
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.38
- LogP: 2.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.75

## 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: COc1ccc(C2COc3c(ccc(O)c3O)C2)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL1089729
- Molecule type: Small molecule
- Molecular weight: 304.3
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 2.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to decoding site rRNA of ribosome in TNT rabbit reticulocyte lysate assessed as inhibition of PCDH15 R3X nonsense mutant gene translation after 90 mins by dual luciferase reporter gene assay
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3808721
- Molecule type: Small molecule
- Molecular weight: 566.58
- Heavy atoms: 37
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 16
- TPSA: 336.98
- LogP: -6.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.13

## 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@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](N)C[C@H]2N)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3808809
- Molecule type: Small molecule
- Molecular weight: 451.45
- Heavy atoms: 29
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 292.5
- LogP: -6.37
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against Beta-D-galactosidase of Escherichia coli at 1 mM; No inhibition
- Assay organism: Escherichia coli
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1cc(C2NCC(O)C2O)oc1C
- Properties:
- ChEMBL ID: CHEMBL87234
- Molecule type: Small molecule
- Molecular weight: 254.29
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.73
- LogP: -0.3
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.59

## 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: Cc1oc(C2NCC(O)C2O)cc1CO
- Properties:
- ChEMBL ID: CHEMBL83178
- Molecule type: Small molecule
- Molecular weight: 213.23
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 85.86
- LogP: -0.55
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2ccncc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL243279
- Molecule type: Small molecule
- Molecular weight: 1569.01
- Heavy atoms: 112
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 18
- TPSA: 440.96
- LogP: 3.06
- Rotatable bonds: 36
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4260; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.54