jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli HldE-kinase preincubated for 30 mins prior to substrate addition measured after 30 mins by luminescence assay
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)NCCO
- Properties:
- ChEMBL ID: CHEMBL2325142
- Molecule type: Small molecule
- Molecular weight: 505.39
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 122.15
- LogP: 3.55
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: Cc1cc(NCCN(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(O)ccc3s2)n1
- Properties:
- ChEMBL ID: CHEMBL2325143
- Molecule type: Small molecule
- Molecular weight: 449.58
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 99.09
- LogP: 4.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to zwitterionic dodecylphosphocholine micelle at 100 uM by circular dichroism analysis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](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: CHEMBL2370151
- Molecule type: Unknown
- Molecular weight: 2441.06
- Heavy atoms: 177
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 26
- TPSA: 690.58
- LogP: 1.96
- Rotatable bonds: 59
- Ring count: 16
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## 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)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2370147
- Molecule type: Unknown
- Molecular weight: 2609.14
- Heavy atoms: 189
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 26
- TPSA: 905.86
- LogP: -3.23
- Rotatable bonds: 59
- Ring count: 16
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Activity Assay: In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for this experiment. Specifically, an enzymatic reaction was conducted by mixing 0.4 nM of BTK enzyme, 40 μM of biotin-S1 substrate peptide and 50 M of ATP in a reaction buffer (15 mM Tris-HCl (pH 7.5), 20 mM MgCl2, 2 mM MnCl2, 2 mM DTT, 0.1 mg/ml BSA). The mixture was treated with the test compounds at predetermined concentrations and allowed to react for 20 minutes at 30° C. Upon completion of the reaction, the activities of the test compounds were measured by ELISA method. The absorbance value of an untreated sample was used as a control (100% control). BTK enzyme activities were measured after treatment with various concentrations of the test compounds, and the concentration of test compounds resulting in 50% inhibition of BTK enzyme as compared to the control was determined as IC50 of BTK inhibitor.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(F)ccc(Cl)c4F)cc3F)c3c2C(=O)NC3)[nH]1
- Properties:
- ChEMBL ID: CHEMBL6004055
- Molecular weight: 511.89
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 98.91
- LogP: 6.01
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.05; units nM; pChEMBL 10.3; comment 1133692

## Query Molecule B
- Canonical SMILES: Cc1c[nH]c(-c2ccc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3F)c3c2C(=O)NC3)n1
- Properties:
- ChEMBL ID: CHEMBL4594420
- Preferred name: LUXEPTINIB
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 495.44
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 98.91
- LogP: 5.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse L5178Y cells at 20 umol by flow cytometric analysis
- Assay organism: Mus musculus
- Assay cell type: L5178Y
- Target name: L5178Y
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccn(Cc3ccccc3)c(=O)c2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL1917509
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 55.02
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- 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: COc1ccccc1-c1ccn(Cc2ccccc2)c(=O)c1C#N
- Properties:
- ChEMBL ID: CHEMBL1917508
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 55.02
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 hrs by cell titer glo-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)onc2n1
- Properties:
- ChEMBL ID: CHEMBL4240969
- Molecule type: Small molecule
- Molecular weight: 427.39
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.07
- LogP: 5.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37440; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c2c(N)onc2n1
- Properties:
- ChEMBL ID: CHEMBL4247248
- Molecule type: Small molecule
- Molecular weight: 461.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.07
- LogP: 6.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on growth of Escherichia coli DH5[alpha] after 48 hrs by resazurin-dye based microdilution assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4572176
- Molecule type: Unknown
- Molecular weight: 151.16
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 43.14
- LogP: 1.51
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## 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: COc1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2409281
- Molecule type: Small molecule
- Molecular weight: 317.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 3.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Swiss albino CF1 mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizures at 30 to 300 mg/kg, ip after 0.5 hrs postdose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)CSC1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1909764
- Molecule type: Small molecule
- Molecular weight: 382.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.68
- LogP: 0.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- 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: COc1ccc(C2SCC(=O)N2NC(=O)CN2C(=O)c3ccccc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1909753
- Molecule type: Small molecule
- Molecular weight: 411.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.02
- LogP: 1.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1.[I-]
- Properties:
- ChEMBL ID: CHEMBL4176452
- Molecule type: Small molecule
- Molecular weight: 459.28
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.75
- LogP: -1.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC[n+]1cc(C(=O)NC)cc2c(OC(=O)N(C)C)cccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL4175384
- Molecule type: Small molecule
- Molecular weight: 429.26
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.52
- LogP: -1.43
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PI3K/Akt signalling pathway in STZ-induced rat INS-1 832/13 cells assessed as decrease in cleaved-caspase 3 protein expression at 5 to 20 uM after 24 hrs by Western blot analysis
- Assay organism: Rattus norvegicus
- Assay cell type: INS-1 832/13
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@]12C=C(CO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
- Properties:
- ChEMBL ID: CHEMBL4646903
- Molecule type: Unknown
- Molecular weight: 308.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.4
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.92

## 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: CCNCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL4740109
- Molecule type: Unknown
- Molecular weight: 335.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 20.2
- LogP: 4.19
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inotropic activity in isolated left atria from guinea pig.
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1nc(C)n(-c2ccc3[nH]c(-c4ccncc4)nc3c2)c1C
- Properties:
- ChEMBL ID: CHEMBL138341
- Molecule type: Small molecule
- Molecular weight: 303.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.39
- LogP: 3.74
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: Cc1cn(-c2cc3[nH]c(-c4ccncc4)nc3cc2C)cn1
- Properties:
- ChEMBL ID: CHEMBL141621
- Molecule type: Small molecule
- Molecular weight: 289.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.39
- LogP: 3.43
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MBC
- Label type: binary
- Binary semantics: activity
- Target name: Aggregatibacter actinomycetemcomitans
- Target type: ORGANISM
- Target organism: Aggregatibacter actinomycetemcomitans

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)c1ccc(O)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL62734
- Molecule type: Small molecule
- Molecular weight: 362.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.98
- LogP: 5.33
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## 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 MBC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC(=O)c1ccc(O)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL305158
- Molecule type: Small molecule
- Molecular weight: 432.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.98
- LogP: 7.28
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GSTO1-1 (unknown origin) by enzymatic assay
- Assay organism: Homo sapiens
- Target name: Glutathione S-transferase omega-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL1503
- Preferred name: OMEPRAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 345.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.09
- LogP: 2.9
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4210652
- Molecule type: Small molecule
- Molecular weight: 311.19
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 1.77
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in Wistar rat amyloid beta-induced Alzheimer's disease model assessed as pyknotic nucleus in CA2 region of hippocampus at 30 mg/kg/day administered as intragastric infusion for 32 days measured 24 hrs post last dose by hematoxylin and eosin staining based microscopic analysis
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.Oc1ccc2oc(-c3cc(I)c(O)c4ncccc34)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3735824
- Molecule type: Small molecule
- Molecular weight: 439.64
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 5.09
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## 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: Oc1c(I)cc(Cl)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL497
- Preferred name: CLIOQUINOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.5
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 3.2
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in fasted male mouse assessed as abnormal behavior at 2 g/Kg, IG administered as single dose measured every day for 14 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Br.Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5082821
- Molecule type: Unknown
- Molecular weight: 495.33
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 6.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## 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(-c2ccncc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL5093656
- Molecule type: Unknown
- Molecular weight: 428.93
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 5.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK fluorogenic peptide as substrate incubated for 3 hrs by FRET assay
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL164
- Preferred name: MYRICETIN
- Molecule type: Small molecule
- Molecular weight: 318.24
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 151.59
- LogP: 1.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL378225
- Molecule type: Small molecule
- Molecular weight: 578.74
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 127.84
- LogP: 3.03
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 7.82