jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against in Balb/c mouse T cells at 10'-4 M after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: T-cell
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCc2cnnn2-c2cccc(Br)c2COc2cccc(Br)c2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL2314038
- Molecule type: Small molecule
- Molecular weight: 667.4
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.47
- LogP: 7.36
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## 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: Cc1cc(OCc2cnnn2-c2ccccc2C(F)(F)F)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL2314347
- Molecule type: Small molecule
- Molecular weight: 471.48
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.24
- LogP: 5.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human wild type B-Raf kinase assessed as change in ATP consumption by luciferase-luiferin-coupled chemiluminescent assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNS(=O)(=O)c1ccc2[nH]c3c(C(N)=O)nccc3c2c1
- Properties:
- ChEMBL ID: CHEMBL2047060
- Molecule type: Small molecule
- Molecular weight: 375.45
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.18
- LogP: 1.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1620; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: NC(=O)c1nccc2c1[nH]c1ccc(S(N)(=O)=O)cc12
- Properties:
- ChEMBL ID: CHEMBL2047071
- Molecule type: Small molecule
- Molecular weight: 290.3
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 131.93
- LogP: 0.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against blood stream form of Trypanosoma brucei brucei S427 trypomastigotes overexpressing NTR assessed as inhibition of parasite growth
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2cc1Br
- Properties:
- ChEMBL ID: CHEMBL4556532
- Molecule type: Unknown
- Molecular weight: 337.05
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76
- LogP: 3.22
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(-c2cc3cc(Br)cc([N+](=O)[O-])c3[nH]c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4559873
- Molecule type: Unknown
- Molecular weight: 389.16
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 113.3
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Increase in glucose uptake in mouse C2C12 cells incubated for 18 hrs using [3H]-2-deoxy-D-glucose by liquid scintillation counting
- Assay organism: Mus musculus
- Assay cell type: C2C12
- Target name: C2C12
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](OC)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL2071307
- Molecule type: Small molecule
- Molecular weight: 420.41
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 153.37
- LogP: -1.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.37

## 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 EC50; relation =; value 25900; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL251254
- Preferred name: HYPEROSIDE
- Molecule type: Small molecule
- Molecular weight: 464.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 210.51
- LogP: -0.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PLTP
- Target name: Phospholipid transfer protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)[se]c2Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1222665
- Molecule type: Small molecule
- Molecular weight: 537.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.91
- LogP: 4.68
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1[se]c(NC(=O)c2ccc(Cl)cc2)nc1-c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL1222597
- Molecule type: Small molecule
- Molecular weight: 419.77
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of XO (unknown origin) using xanthine as substrate incubated for 5 min
- Assay organism: Homo sapiens
- Target name: Xanthine dehydrogenase/oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(O)c(O)c3)c(O)cc2O1
- Properties:
- ChEMBL ID: CHEMBL2235107
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: Oc1ncnc2[nH]ncc12
- Properties:
- ChEMBL ID: CHEMBL1467
- Preferred name: ALLOPURINOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 136.11
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.69
- LogP: 0.06
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards mu Opioid receptor in rat brain membrane using [3H]DAGO as radioligand
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](C2CCCCC2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL66039
- Molecule type: Protein
- Molecular weight: 530.63
- Heavy atoms: 38
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 205.74
- LogP: -0.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 445; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL64949
- Molecule type: Protein
- Molecular weight: 538.61
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 205.74
- LogP: -1.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MetAP2 in Sprague-Dawley rat assessed as free MetAP2 level in whole blood at 3 mg/kg, po after 2 to 4 hrs by ELISA relative to vehicle-treated control
- Assay organism: Rattus norvegicus
- Assay tissue: Blood
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@](O)(CCl)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL2331636
- Molecule type: Small molecule
- Molecular weight: 461
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.41
- LogP: 2.5
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.28

## 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: CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@@]2(O)CO[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2331635
- Molecule type: Small molecule
- Molecular weight: 442.55
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 140.34
- LogP: 1.25
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver FBPase 1
- Assay organism: Homo sapiens
- Target name: Fructose-1,6-bisphosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
- Properties:
- ChEMBL ID: CHEMBL572055
- Molecule type: Small molecule
- Molecular weight: 395.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 114.51
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCO)c21
- Properties:
- ChEMBL ID: CHEMBL571207
- Molecule type: Small molecule
- Molecular weight: 411.37
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 134.74
- LogP: 2.4
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC8 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 195; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4514808
- Molecule type: Unknown
- Molecular weight: 470.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.55
- LogP: 3.7
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human A2780 cells assessed as decrease in accumulation of cells at S-phase at 6 uM measured after 48 hrs by propidium iodide staining based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)Nc5ccc6ncccc6c5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3951672
- Molecule type: Small molecule
- Molecular weight: 682.95
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.59
- LogP: 9.45
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.26

## 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)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)Nc5cncc6ccccc56)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3917882
- Molecule type: Small molecule
- Molecular weight: 682.95
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.59
- LogP: 9.45
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293-EBNA
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL381433
- Molecule type: Small molecule
- Molecular weight: 420.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.69
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: Cc1ccc(N(CC(=O)N/N=C/c2ccccc2O)S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL115305
- Molecule type: Small molecule
- Molecular weight: 423.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.07
- LogP: 3.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- 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 = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 5111.98; units nM; pChEMBL 5.29

## 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: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2
- Properties:
- ChEMBL ID: CHEMBL253688
- Preferred name: SCHIZANDRIN
- Molecule type: Small molecule
- Molecular weight: 432.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.61
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5060; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CCC(=O)O/N=C1\C=C2C[C@H](C)[C@@]3(C)Cc4cc(OC)c(OC)c(OC)c4C23C(OC)=C1OC
- Properties:
- ChEMBL ID: CHEMBL4641091
- Molecule type: Unknown
- Molecular weight: 471.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 84.81
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Dihydrofolate synthase/folylpolyglutamate synthase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H]1P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1757
- Preferred name: FOSFOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 138.06
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 70.06
- LogP: -0.09
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.39

## 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
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL443
- Preferred name: SULFAMETHOXAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.22
- LogP: 1.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1