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: Agonist activity at human TAS2R46 stably expressed in HEK293T/Galpha16-gustducin 44 cells assessed as effect on calcium flux by measuring deltaF/F0 ratio by Fluo-4-AM dye based FLIPR assay
- Assay organism: Homo sapiens
- Target name: Taste receptor type 2 member 46
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
- Properties:
- ChEMBL ID: CHEMBL227934
- Preferred name: STRYCHNINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 334.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 2.09
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 690; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL52440
- Preferred name: DEXTROMETHORPHAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 271.4
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 3.38
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Swiss albino mouse assessed as lethal effect at 100 mg/kg/day, po after 72 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCSc1nc(-c2ccc(Br)cc2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL375039
- Molecule type: Small molecule
- Molecular weight: 284.18
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.88

## 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: CSc1nc(-c2cccc(Br)c2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL225665
- Molecule type: Small molecule
- Molecular weight: 270.15
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 2.96
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Dose Response Cell-Based Assay for Agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1): Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 1192, 373, 439 ]
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N2C(C)CCCC2C)no1
- Properties:
- ChEMBL ID: CHEMBL1452694
- Molecule type: Small molecule
- Molecular weight: 222.29
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.34
- LogP: 2.39
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.73

## 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 EC50; relation >; value 50000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)C1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
- Properties:
- ChEMBL ID: CHEMBL1565208
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.43
- LogP: 1.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level at 50 uM after overnight incubation using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2ncnc3c2ncn3CCCN2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4461945
- Molecule type: Unknown
- Molecular weight: 343.48
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 53.32
- LogP: 1.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.79

## 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: CCCn1cnc2c(N3CCN(CC)CC3)ncnc21
- Properties:
- ChEMBL ID: CHEMBL4581896
- Molecule type: Unknown
- Molecular weight: 274.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.08
- LogP: 1.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 96 hrs under normaxic condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4453104
- Molecule type: Unknown
- Molecular weight: 498.5
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 117.71
- LogP: 4.22
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1340; units nM; pChEMBL 5.87

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells at 100 uM after overnight incubation by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4243009
- Molecule type: Small molecule
- Molecular weight: 1370.58
- Heavy atoms: 99
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 16
- TPSA: 484.77
- LogP: 0.45
- Rotatable bonds: 38
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## 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: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4249593
- Molecule type: Small molecule
- Molecular weight: 1267.47
- Heavy atoms: 88
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 18
- TPSA: 526.46
- LogP: -2.19
- Rotatable bonds: 44
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HSP90 in human HCT-116 cells expressing V-Src-firefly luciferase fusion protein after 3 to 6 hrs
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c2c(n3c1CCN(C(=O)CN)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL1778191
- Molecule type: Small molecule
- Molecular weight: 465.6
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 123.45
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 917; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: Cc1c2c(n3c1CC(=O)N(CCN(C)C)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL1778206
- Molecule type: Small molecule
- Molecular weight: 493.65
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.67
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for inhibition of Endothelin-converting enzyme derived from bovine endothelial cell; NA means inactive uM
- Assay cell type: Endothelial cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C(=C\C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(C)C)C(C)C(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL25444
- Molecule type: Small molecule
- Molecular weight: 697.83
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 215.85
- LogP: 3.02
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.14

## 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: CC(C)/C(=C/C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL440766
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 108.49
- LogP: 3.84
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against ip dosed zymosan-induced C57BL/6J mouse inflamed paw model assessed as effect on paw swelling administered 30 mins before zymosan challenge
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL384467
- Preferred name: DEXAMETHASONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- 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: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL517080
- Preferred name: WITHAFERIN A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 470.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](/C=C/c2ccccc2)N1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1807751
- Molecule type: Small molecule
- Molecular weight: 426.91
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 5.27
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7860; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: O=C1[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](/C=C/c2ccccc2)N1C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1807750
- Molecule type: Small molecule
- Molecular weight: 398.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 4.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human histone deacetylase (mixture of HDAC1 and HDAC2) prepared from K562 erythroleukemia cells.
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Histone deacetylase (HDAC1 and HDAC2)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL113537
- Molecule type: Small molecule
- Molecular weight: 301.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.1
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6700; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL323647
- Molecule type: Small molecule
- Molecular weight: 377.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 5.76
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 24 hrs by MTT 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: Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4565508
- Molecule type: Unknown
- Molecular weight: 462.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.19
- LogP: 5.3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11659; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC2CCCCC2)c2c(F)cc(Br)cc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL4447756
- Molecule type: Unknown
- Molecular weight: 576.51
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 6.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mitochondrial protein synthesis in Escherichia coli assessed as [35S]methionine incorporation method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(=O)NC[C@H]1CN(c2cc(F)c(N3CC(O)C3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL228485
- Molecule type: Small molecule
- Molecular weight: 341.31
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.11
- LogP: 0.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CC(=O)NC[C@H]1CN(c2cc(F)c(N3CC(O)(C(F)(F)F)C3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL389497
- Molecule type: Small molecule
- Molecular weight: 409.31
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.11
- LogP: 1.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: AlphaLisa Assay: Tau target (equal mixture of each construct at 300 nM) was prepared in buffer (Tris-HCl pH 7.4) and was incubated in 96-well plates at room temperature for 4 hours with vehicle control (DMSO) and a dose range of a compound of the disclosure (0.1 uM-50 uM). AlphaLisa acceptor beads & donor beads with ligands to the epitope tags (Perkin Elmer) were diluted (final 20 ug/mL per bead) in bead buffer (25 mM HEPES pH 7.4, 100 mM NaCl, 0.1% Tween-20), added to the wells and incubated 1 hour at room temperature. The positive control (non-incubated target) & blank (no tau) were prepared and mixed with beads in bead buffer and the plate was read immediately using the EnVision plate reader (Perkin Elmer).
- Target name: Microtubule-associated protein tau
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2ccc3oc(CCC(C)=O)c(-c4ccc(C)o4)c3c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5870748
- Molecular weight: 375.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.47
- LogP: 5.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- 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; comment 1161031

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2c(CCc3nc4ccccc4[nH]3)oc3ccc(Br)cc23)o1
- Properties:
- ChEMBL ID: CHEMBL5799138
- Molecular weight: 421.29
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.96
- LogP: 6.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.69