jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of biofilm formation of Pseudomonas aeruginosa clinical isolate 82 derived from cystic fibrosis patient sputum at 0.09 to 3.12 uM by crystal violet based staining analysis
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5071923
- Molecule type: Unknown
- Molecular weight: 1804.52
- Heavy atoms: 127
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 22
- TPSA: 632.63
- LogP: 1.78
- Rotatable bonds: 71
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5180937
- Molecular weight: 1804.52
- Heavy atoms: 127
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 22
- TPSA: 632.63
- LogP: 1.78
- Rotatable bonds: 71
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human sperm acrosin using BAPNA as substrate after 3 hrs by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Acrosin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)CNC(=O)c1cc(-c2ccccc2)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL2397954
- Molecule type: Small molecule
- Molecular weight: 245.28
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.01
- LogP: 1.19
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: CC(O)CN(CC(C)O)C(=O)c1cc(-c2ccccc2)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL2397955
- Molecule type: Small molecule
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.45
- LogP: 1.28
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Membrane disruption effect in Aspergillus fumigatus ATCC 42203 assessed as surface blebs and aggregation at 4 times MIC by scanning electron microscopy
- Assay organism: Aspergillus fumigatus
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL3326629
- Molecule type: Small molecule
- Molecular weight: 859.21
- Heavy atoms: 61
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 292.67
- LogP: 3.88
- Rotatable bonds: 38
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.04

## 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: CCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL3326627
- Molecule type: Small molecule
- Molecular weight: 803.11
- Heavy atoms: 57
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 292.67
- LogP: 2.32
- Rotatable bonds: 34
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose-Confimation HTS to Identify Inhibitors of of 5&apos;UTR Stem-Loop Driven Alpha-Synuclein mRNA Translation in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1827 (Project Summary), 1813 (Primary HTS)]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc(CSc2nnnn2-c2ccccc2)nc(Nc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL1511907
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120.32
- LogP: 2.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15477; units nM; pChEMBL 4.81; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1-n1nnnc1SCc1nc(N)nc(N(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL1354096
- Molecule type: Small molecule
- Molecular weight: 357.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 111.53
- LogP: 1.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 72 hrs 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: CC(C)OC(=O)[C@H](N)Cc1cn(C)c2ccccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL4877449
- Molecule type: Unknown
- Molecular weight: 296.8
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.25
- LogP: 2.42
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 810; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory)
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1489568
- Molecule type: Small molecule
- Molecular weight: 182.13
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 86.28
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## 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 Potency; value 17782.8; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCCCC(CC)COC(=O)c1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1867438
- Molecule type: Small molecule
- Molecular weight: 278.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 3.76
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
- Assay organism: Cavia porcellus
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(C)c2cc3c(cc2OC)OC(C)(C)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2435428
- Molecule type: Small molecule
- Molecular weight: 353.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 4.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 165; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1[C@@H](C)NCc1ccccc1)C=CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL3298884
- Molecule type: Small molecule
- Molecular weight: 323.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Measurement of FXIa Inhibition: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.01 μM; resulting final concentrations in the test: 50 μM to 0 μM). 1 μl of the diluted substance solutions is placed into each of the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 mM of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm). The measured emissions of the test batches with test substance are compared to those of control batches without test substance (only dimethyl sulphoxide instead of test substance in dimethyl sulphoxide), and IC50 values are calculated from the concentration/activity relationships.
- Assay organism: Homo sapiens
- Target name: Coagulation factor XI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cn(C(Cc2cc(C)no2)C(=O)Nc2ccc(C(N)=O)nc2)c(=O)cc1-c1cc(Cl)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5927558
- Molecular weight: 525.92
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 142.34
- LogP: 3.53
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41; comment 606066
- type IC50; relation =; value 160; units nM; pChEMBL 6.8; comment 606120

## Query Molecule B
- Canonical SMILES: COc1cn(C(Cc2cc(C)on2)C(=O)Nc2ccc(C(N)=O)nc2)c(=O)cc1-c1cc(Cl)ccc1C#N
- Properties:
- ChEMBL ID: CHEMBL5979618
- Molecular weight: 532.94
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 166.13
- LogP: 3.26
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
- Assay organism: Homo sapiens
- Target name: 17-beta-hydroxysteroid dehydrogenase type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(-c2ccccc2)s1)c1cc(F)c(F)c(O)c1F
- Properties:
- ChEMBL ID: CHEMBL4276934
- Molecule type: Small molecule
- Molecular weight: 334.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.85; units nM; pChEMBL 9.07

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)c1cc(F)c(F)c(O)c1F
- Properties:
- ChEMBL ID: CHEMBL4292910
- Molecule type: Small molecule
- Molecular weight: 373.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.09
- LogP: 5.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidiabetic activity against C57BL/6J mouse assessed as reduction serum glucose AUC levels at 20 mg/kg, po measured up to 30 mins by IPGTT method
- Assay organism: Mus musculus
- Assay tissue: Serum
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL2086613
- Molecule type: Small molecule
- Molecular weight: 310.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 96.99
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

## 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: N#C[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL2086614
- Molecule type: Small molecule
- Molecular weight: 353.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.2
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
- Assay organism: Rattus norvegicus
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN1CCc2cccc3c2[C@H]1Cc1ccc(CO)c(O)c1-3
- Properties:
- ChEMBL ID: CHEMBL233567
- Molecule type: Small molecule
- Molecular weight: 309.41
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.42
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1980; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(c1)-c1c(ccc(C)c1O)C[C@H]3N(C)CC2
- Properties:
- ChEMBL ID: CHEMBL392447
- Molecule type: Small molecule
- Molecular weight: 295.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.46
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat mGluR1 expressed in HEK293 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1Cl)N(C(C)=O)c1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL1257831
- Molecule type: Small molecule
- Molecular weight: 486.98
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 86.67
- LogP: 5.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1202.26; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccc(C)n1
- Properties:
- ChEMBL ID: CHEMBL1257712
- Molecule type: Small molecule
- Molecular weight: 393.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 81.1
- LogP: 3.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of calf thymus DNA topoisomerase 1-mediated pBR322 DNA cleavage
- Assay organism: Bos taurus
- Target name: Topoisomerase I
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(/N=C/c3ccccc3OC)c1c2C
- Properties:
- ChEMBL ID: CHEMBL1163865
- Molecule type: Small molecule
- Molecular weight: 509.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.01
- LogP: 4.54
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(/N=C/c3ccc(C)cc3)c1c2C
- Properties:
- ChEMBL ID: CHEMBL1165168
- Molecule type: Small molecule
- Molecular weight: 493.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.78
- LogP: 4.84
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in scopolamine-induced memory deficit Kunming mouse model assessed as increased aspartate aminotransferase at 10 mg/Kg, po for 6 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(C)n3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL3919441
- Molecule type: Small molecule
- Molecular weight: 394.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.66
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## 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: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3F)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL3943450
- Molecule type: Small molecule
- Molecular weight: 397.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0