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 human GDT-fused recombinant PI3K-C2beta assessed as residual activity by nonradiometric ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1nccnc1Nc1cc(O)ccc1Cl)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3360231
- Molecule type: Small molecule
- Molecular weight: 376.83
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.21
- LogP: 3.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2710; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2nccnc2NS(=O)(=O)c2cccc(N)c2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3360227
- Molecule type: Small molecule
- Molecular weight: 401.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 128.46
- LogP: 2.62
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at iGluR3o receptor expressed in sf9 cells by radioligand binding assay
- Assay cell type: Sf9
- Target name: Glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1nsnc1O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL429594
- Molecule type: Small molecule
- Molecular weight: 189.2
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.33
- LogP: -0.8
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: N[C@H](Cc1nsnc1O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL402444
- Molecule type: Small molecule
- Molecular weight: 189.2
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.33
- LogP: -0.8
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Kunming mouse assessed as effect on serum AST level at 2.4 mmol/kg, po administered as single dose via gavage measured continuously for first 4 hrs, intermittently for next 24 hrs and occasionally thereafter for 14 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#CCN(C)CCCCOc1ccc2ccc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4215298
- Molecule type: Small molecule
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 2.52
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.45

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: C#CCN(C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL673
- Preferred name: PARGYLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 159.23
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiamnesic activity against Entamoeba histolytica HM-1:IMSS trophozoites after 72 hrs by microdilution method
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2016645
- Molecule type: Small molecule
- Molecular weight: 310.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.3
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 322; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2016647
- Molecule type: Small molecule
- Molecular weight: 325.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.21
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MHCC97H cells assessed as reduction in cell survival incubated for 3 days by cell titre-glo assay
- Assay organism: Homo sapiens
- Assay cell type: MHCC97H
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL1236107
- Preferred name: SGX-523
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 359.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 73.79
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
- Properties:
- ChEMBL ID: CHEMBL3818247
- Preferred name: DALMELITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 461.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 90.44
- LogP: 3.32
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in mouse B16F10 cells assessed as decrease in total glutathione level up to 100 uM after 24 hrs by glutathione reductase method
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc2ccccc12)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL487233
- Molecule type: Small molecule
- Molecular weight: 274.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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: O=C(/C=C/c1cccc2ccccc12)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL487051
- Molecule type: Small molecule
- Molecular weight: 274.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against cisplatin-sensitive human A2780 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1cc(/C=N\O)c(O)c(-c2cc(/C=N/O)c(O)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL558921
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 105.64
- LogP: 3.84
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20200; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C=CCc1cc(/C=N\O)c(O)c(-c2ccc(O)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL554778
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.05
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK-fusion driven cell proliferation in human NCI-H3122 cells harboring ALK G1269A mutant after 72 hrs by CellTiter Glo assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H3122
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
- Properties:
- ChEMBL ID: CHEMBL3128069
- Molecule type: Small molecule
- Molecular weight: 470.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 132.2
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full length GSK3-beta after 1 hrs by luminescence assay
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL1834316
- Molecule type: Small molecule
- Molecular weight: 427.44
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 131.5
- LogP: 2.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CC1(C)COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23
- Properties:
- ChEMBL ID: CHEMBL1834326
- Molecule type: Small molecule
- Molecular weight: 427.44
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 131.5
- LogP: 2.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Lowering of peripheral blood lymphocyte in mouse at 0.1 mg/kg, po relative to control
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL208924
- Molecule type: Small molecule
- Molecular weight: 434.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.45
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
- Properties:
- ChEMBL ID: CHEMBL211505
- Molecule type: Small molecule
- Molecular weight: 391.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 109.24
- LogP: 4.39
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human GAK at 10 uM relative to control
- Assay organism: Homo sapiens
- Target name: Cyclin-G-associated kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(-c2cc3ncccc3c(NCCCCN)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL282342
- Molecule type: Small molecule
- Molecular weight: 335.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.07
- LogP: 3.51
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.65

## 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: c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
- Properties:
- ChEMBL ID: CHEMBL261454
- Molecule type: Small molecule
- Molecular weight: 272.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 3.69
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against tubulin using [3H]colchicine as radioligand
- Assay organism: Sus scrofa
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C[C@@H]1COC(=O)[C@@H]1C2)OCO3
- Properties:
- ChEMBL ID: CHEMBL152714
- Molecule type: Small molecule
- Molecular weight: 398.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.45
- LogP: 3
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@@H](OC(C)=O)C1COC(=O)[C@H]1C2)OCO3
- Properties:
- ChEMBL ID: CHEMBL357525
- Preferred name: STEGANACIN
- Molecule type: Small molecule
- Molecular weight: 456.45
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 98.75
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human H460 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4ccsc4n3)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3407730
- Molecule type: Small molecule
- Molecular weight: 451.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 130.15
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## 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 IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL585699
- Molecule type: Small molecule
- Molecular weight: 445.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 126.69
- LogP: 0.71
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of granzyme B-mediated aggregation at 30 uM after 30 mins by spectrophotometry in absence of Triton X-100
- Target name: Granzyme B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1213019
- Molecule type: Small molecule
- Molecular weight: 428.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.29
- LogP: 5.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.5

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL496
- Preferred name: HEXACHLOROPHENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 406.91
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.61
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.55

## 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: Binding affinity to sigma-2 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL61479
- Preferred name: SIRAMESINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 454.59
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.4
- LogP: 6.61
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.12; units nM; pChEMBL 9.92

## Query Molecule B
- Canonical SMILES: CN1CC[C@]2(c3cccc(O)c3)CC/C(=C/c3ccccc3)[C@@H]1C2
- Properties:
- ChEMBL ID: CHEMBL3262795
- Molecule type: Small molecule
- Molecular weight: 319.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.6
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.78