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: Compound was evaluated for the agonistic activity against Opioid receptor delta 1 in hamster vas deferens.
- Assay organism: Cricetulus griseus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2373013
- Molecule type: Protein
- Molecular weight: 1603.9
- Heavy atoms: 116
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 17
- TPSA: 632.35
- LogP: -1.16
- Rotatable bonds: 46
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.01

## 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 2720; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2028997
- Molecule type: Protein
- Molecular weight: 2148.51
- Heavy atoms: 153
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 27
- TPSA: 919.08
- LogP: -6.39
- Rotatable bonds: 71
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of intracellular ROS generation in human A549 cells at 1 uM preincubated for 4 hrs followed by compound washout measured under 650 nanometer laser light irradiation at 2 J/cm2 by DCFDA dye-based fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](CCC(=O)OC)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4551107
- Molecule type: Unknown
- Molecular weight: 909.1
- Heavy atoms: 66
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 228.08
- LogP: 8.61
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- 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: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCNC(=N)N)[C@@H](CCC(=O)OC)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4582691
- Molecule type: Unknown
- Molecular weight: 708.86
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 200.96
- LogP: 5.68
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Lysosomal alpha-mannosidase in wild-type human fibroblast cell lysates using 4-methylumbelliferone alpha-D-mannopyranoside as a reporter substrate incubated for 60 mins by fluorescence method
- Assay organism: Homo sapiens
- Target name: Lysosomal alpha-mannosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]5COC(=O)N52)nn1)O[C@@H]4COC)O[C@@H]3COC
- Properties:
- ChEMBL ID: CHEMBL4462117
- Molecule type: Unknown
- Molecular weight: 1782.93
- Heavy atoms: 123
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 43
- TPSA: 456.02
- LogP: -2.94
- Rotatable bonds: 38
- Ring count: 24
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@@H](COCc1cn(CCCCCCN[C@@H]9[C@@H](O)[C@@H](O)[C@H](O)[C@H]%10COC(=O)N%109)nn1)O2)O[C@@H]8COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]8COC(=O)N82)nn1)O[C@@H]7COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]7COC(=O)N72)nn1)O[C@@H]6COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]6COC(=O)N62)nn1)O[C@@H]5COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]5COC(=O)N52)nn1)O[C@@H]4COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]4COC(=O)N42)nn1)O[C@@H]3COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]3COC(=O)N32)nn1
- Properties:
- ChEMBL ID: CHEMBL4465842
- Molecule type: Unknown
- Molecular weight: 3903.21
- Heavy atoms: 273
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 91
- TPSA: 1253.84
- LogP: -11.61
- Rotatable bonds: 98
- Ring count: 42
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from recombinant mouse NPC1L1 expressed in HEK cells by single tube filtration assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: NPC1-like intracellular cholesterol transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[35S](=O)(=O)NCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL578400
- Molecule type: Small molecule
- Molecular weight: 701.62
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 203.16
- LogP: 1.22
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: [3H]c1cc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2[3H])ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL578401
- Molecule type: Small molecule
- Molecular weight: 571.58
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 156.99
- LogP: 2.31
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to OX2 receptor
- Target name: Orexin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nccn2)c(CN2CCCN(c3ncc4ccccc4n3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL466259
- Molecule type: Small molecule
- Molecular weight: 399.5
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.97
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## 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 Ki; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4ccccc4n3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL469146
- Molecule type: Small molecule
- Molecular weight: 413.49
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.04
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiosteoporotic activity in glucocorticoid-induced Wistar rat osteoporosis model assessed as increase in trabecula area at 30 mg/kg/day, po administered six times a week for 3 months by toluidine blue staining-based light microscopic analysis relative to dexamethasone
- Assay organism: Rattus norvegicus
- Assay tissue: Trabecula
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2ccc(C(=O)OC)cc2s1
- Properties:
- ChEMBL ID: CHEMBL3415229
- Molecule type: Small molecule
- Molecular weight: 264.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.6
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.8

## 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: CCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccccc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL3415220
- Molecule type: Small molecule
- Molecular weight: 336.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.37
- LogP: 4.97
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC90
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa M13513 clinical isolate expressing blaKPC-2 gene by microdilution test
- 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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3098339
- Molecule type: Protein
- Molecular weight: 2202.7
- Heavy atoms: 158
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 26
- TPSA: 906.08
- LogP: -3.52
- Rotatable bonds: 76
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## 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 MIC90; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3098340
- Molecule type: Protein
- Molecular weight: 3349
- Heavy atoms: 235
- Hydrogen bond donors: 47
- Hydrogen bond acceptors: 45
- TPSA: 1334.21
- LogP: -12.71
- Rotatable bonds: 105
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against HGC27 cells at 50 uM by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HGC-27
- Target name: HGC-27
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(Nc2ccc(OCCCN3CCOCC3)cc2)c2c(O)ncnc12
- Properties:
- ChEMBL ID: CHEMBL223139
- Molecule type: Small molecule
- Molecular weight: 425.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 122.88
- LogP: 3.09
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## 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=[N+]([O-])c1ccc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c2c(O)ncnc12
- Properties:
- ChEMBL ID: CHEMBL221324
- Molecule type: Small molecule
- Molecular weight: 422.83
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.41
- LogP: 5.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiation of 5-FU-induced cytotoxicity against human HT-29 cells assessed as reduction in compound IC50 at 30 uM after 72 hrs by MTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL17432
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: 0.09
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(O)[nH]c(=O)c1C#N
- Properties:
- ChEMBL ID: CHEMBL3086510
- Molecule type: Small molecule
- Molecular weight: 150.14
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.88
- LogP: 0.26
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiatherosclerotic activity against high fat/high cholesterol fed LDLR-deficient mouse assessed as abcg5 gene regulation at 3 mg/kg administered with diet for 7 days by Experion chip analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL59030
- Molecule type: Small molecule
- Molecular weight: 582.06
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 8.09
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## 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: Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1093532
- Molecule type: Small molecule
- Molecular weight: 442.46
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 5.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human A2780 cells at 10 uM measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@@H]1O[C@@H]1[C@@H]4O
- Properties:
- ChEMBL ID: CHEMBL487724
- Preferred name: PREUSSOMERIN C
- Molecule type: Small molecule
- Molecular weight: 396.35
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.98
- LogP: 1.62
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.7

## 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: COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC[C@H](O)CCC2
- Properties:
- ChEMBL ID: CHEMBL3916007
- Molecule type: Small molecule
- Molecular weight: 308.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 2.81
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.21

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 48 hrs by MTT 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: Cc1ccc(S(=O)(=O)NC(=O)c2ccc(C)nc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1945647
- Molecule type: Small molecule
- Molecular weight: 324.79
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8520; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)c2cncc(Br)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1945445
- Molecule type: Small molecule
- Molecular weight: 355.21
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 2.27
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@H](C(=O)c2ccccc2OC)ON1C
- Properties:
- ChEMBL ID: CHEMBL1762718
- Molecule type: Small molecule
- Molecular weight: 463.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 83.53
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)ON1C
- Properties:
- ChEMBL ID: CHEMBL1762715
- Molecule type: Small molecule
- Molecular weight: 403.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.07
- LogP: 4.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4