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: SANGER: Inhibition of human Detroit562 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: Detroit 562
- Target name: Detroit 562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL252164
- Preferred name: LUMINESPIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 465.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.06
- LogP: 4.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38.72; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL577784
- Preferred name: BX-795
- Molecule type: Small molecule
- Molecular weight: 591.48
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 111.28
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Me-5-DSA labelled 1,2-dimyristoyl-sn-glycero-3-phosphocholine bilayer containing assessed as change in membrane fluidity by electron paramagnetic resonance spectroscopy
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1CC=C(C)CC1
- Properties:
- ChEMBL ID: CHEMBL449062
- Preferred name: D-LIMONENE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 136.24
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 3.31
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## 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: C=C(C)[C@@H]1CC=C(CO)CC1
- Properties:
- ChEMBL ID: CHEMBL236687
- Preferred name: PERILLYL ALCOHOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 152.24
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.28
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A498 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: A498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(=O)[nH]c3cc4c(cc23)OCO4)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2420804
- Molecule type: Small molecule
- Molecular weight: 325.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.78
- LogP: 2.94
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25600; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)c2cc3c(cc2[nH]1)OCO3
- Properties:
- ChEMBL ID: CHEMBL2420797
- Molecule type: Small molecule
- Molecular weight: 265.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 2.92
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production assessed as inhibition of light induction in quorum-sensing Vibrio harveyi BB120 by luminescence induction assay
- Assay organism: Vibrio cholerae
- Target name: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
- Target type: SINGLE PROTEIN
- Target organism: Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)

## Reference Molecule A
- Canonical SMILES: CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1231347
- Molecule type: Small molecule
- Molecular weight: 335.48
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.06
- LogP: 1.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL405346
- Molecule type: Small molecule
- Molecular weight: 293.4
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.06
- LogP: 0.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of the uptake of [3H]DA by corpus striatum synaptosomes of reserpine-pretreated rat
- Assay organism: Rattus norvegicus
- Assay tissue: Corpus striatum
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.N[C@H]1C[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL67391
- Molecule type: Small molecule
- Molecular weight: 169.66
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.92
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Cl.Oc1ccc([C@H]2CC3CC[C@H]2NC3)cc1O
- Properties:
- ChEMBL ID: CHEMBL542876
- Molecule type: Small molecule
- Molecular weight: 255.74
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 2.38
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DNA topoisomerase 2 beta assessed as relaxation of supercoiled plasmid pBR322 DNA incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCc2ccc(C(=O)NCCN)cc2)c(Cl)c1Cl.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5408150
- Molecular weight: 577.3
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 152.33
- LogP: 4.09
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant phosphatase activity of Cdc25A catalytic domain expressed in Escherichia coli BL21(DE3) using OMFP as substrate by spectrofluorimetric analysis
- Assay organism: Homo sapiens
- Target name: M-phase inducer phosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCc1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL1481974
- Molecule type: Small molecule
- Molecular weight: 316.27
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 128.2
- LogP: 2.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COc1ccc(Cc2ccc3nc(O)cc(C)c3c2)cc1S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL507159
- Molecule type: Small molecule
- Molecular weight: 359.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Acinetobacter baumannii
- Target type: ORGANISM
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4758541
- Molecule type: Unknown
- Molecular weight: 504.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 7.45
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)[nH]c1c2c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21
- Properties:
- ChEMBL ID: CHEMBL1215475
- Molecule type: Small molecule
- Molecular weight: 350.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 75.09
- LogP: 4.12
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus 1 HXB2 expressing protease M10 mutant infected in human MT4 cells after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)C(=CNCCO)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2058313
- Molecule type: Small molecule
- Molecular weight: 658.77
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 175.76
- LogP: 1.67
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1163
- Preferred name: ATAZANAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 704.87
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.22
- LogP: 4.21
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL442636
- Molecule type: Small molecule
- Molecular weight: 560.73
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.06
- LogP: 7.48
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.11

## 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: C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL275311
- Molecule type: Small molecule
- Molecular weight: 348.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against parental and drug resistant vincristine resistant human tumor cell line KB-VIN
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C/C(C)=C/C[C@@]1(C)[C@@H](C)CCC23C(=C[C@@H](OC(=O)C(C)C)C[C@@H]21)[C@H](OC(C)=O)O[C@@H]3OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL324274
- Molecule type: Small molecule
- Molecular weight: 488.62
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.13
- LogP: 5.25
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C=C/C(C)=C/C[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL456075
- Preferred name: CASEARLUCIN A
- Molecule type: Small molecule
- Molecular weight: 518.65
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 4.62
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antiproliferative activity against myeloid leukemia K562 cell line
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Cyclin-dependent kinase 1/cyclin B
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1cnc2c(NCc3ccccc3Br)ncnc21
- Properties:
- ChEMBL ID: CHEMBL317636
- Molecule type: Small molecule
- Molecular weight: 346.23
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 3.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49000; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: CC(C)c1n[nH]c2c(NCc3ccccc3O)ncnc12
- Properties:
- ChEMBL ID: CHEMBL101552
- Molecule type: Small molecule
- Molecular weight: 283.34
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human GBM cells carrying high-throughput GBM sphere assessed as reduction in cell viability incubated for 96 hrs by Cell-Titer-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: GBM
- Target name: GBM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1n(CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2[n+]1C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4792572
- Molecule type: Unknown
- Molecular weight: 392.97
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.11
- LogP: 1.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2cccc(C(F)(F)F)c2)[n+](C)c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL4787699
- Molecule type: Unknown
- Molecular weight: 600.46
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.11
- LogP: 3.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human WI-38 cells assessed as inhibition of cell proliferation up to 10 uM measured after 72 hrs by resazurin dye based AlamarBlue assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: WI-38
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)C(O)(C(O)CC(C)(C)O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5075303
- Molecule type: Unknown
- Molecular weight: 260.29
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: -0.9
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.52

## 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: COC1=CC(=O)[C@H]2O[C@H]2[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5076104
- Molecule type: Unknown
- Molecular weight: 156.14
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: -0.77
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human SNU-475 cells at 5 uM measured after 72 hrs by Annexin V-FITC/propidium iodide staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: SNU-475
- Target name: SNU-475
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2F)c1
- Properties:
- ChEMBL ID: CHEMBL4867559
- Molecule type: Unknown
- Molecular weight: 550.56
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.53
- LogP: 6.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## 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: FC(F)(F)c1ccc(CN2CCN(Cc3cc(-c4ccc(OCc5ccccc5)cc4)on3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4861159
- Molecule type: Unknown
- Molecular weight: 507.56
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 41.74
- LogP: 6.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1