jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA1537 in presence of S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4176968
- Molecule type: Small molecule
- Molecular weight: 510.51
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 7.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.33

## 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: Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1162293
- Molecule type: Small molecule
- Molecular weight: 161.13
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.29
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pig gastric H+/K+-ATPase in stomach ion leaky membrane vesicle assessed as reduction in monophosphate production after 30 mins by microplate reader analysis in presence of valinomycin
- Assay organism: Sus scrofa
- Assay tissue: Stomach
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CO/N=C1\C[C@H](C)C[C@@H]2O/C(=C\CC(C)C)[C@](C)(O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3792908
- Molecule type: Small molecule
- Molecular weight: 353.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.35
- LogP: 3.05
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 851.14; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CC(C)CCC1O[C@H]2C[C@@H](C)C/C(=N\O)[C@H]2[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3793888
- Molecule type: Small molecule
- Molecular weight: 269.38
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.05
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Irreversible inhibition of papain assessed as covalent adducts after 16 to 64 hrs incubation at 100 uM by MS analysis
- Assay organism: Carica papaya
- Target name: Papain
- Target type: SINGLE PROTEIN
- Target organism: Carica papaya

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C/CNC(=O)c1sc(-c2ccccc2F)nc1C
- Properties:
- ChEMBL ID: CHEMBL3260669
- Molecule type: Small molecule
- Molecular weight: 334.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 2.72
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.67

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

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

## Query Molecule B
- Canonical SMILES: COC(=O)/C=C/CNC(=O)C1CCN(C(=O)CC(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3260671
- Molecule type: Small molecule
- Molecular weight: 310.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 1.12
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell growth in (MCF7 breast) mitox cell line
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1CN1C(=O)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL357582
- Molecule type: Small molecule
- Molecular weight: 255.2
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.9
- LogP: 2.45
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: N#CC1CN1C(=O)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL150217
- Molecule type: Small molecule
- Molecular weight: 193.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.9
- LogP: 1.24
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Cellular uptake in human HCT116 cells assessed a bright fluorescence light at 5 uM after 12 hrs by fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)OCOc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1802091
- Molecule type: Small molecule
- Molecular weight: 416.38
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 146.66
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ROS generation in human HELF cells at 10 uM incubated for 12 hrs irradiated with 20 mW cm^-2 light in presence of GSH by DCFH-DA staining based confocal laser scanning microscopic method
- Assay organism: Homo sapiens
- Assay cell type: Primary lung fibroblast
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCOCCOCCOc1ccc(/C=C/C2=[N+]3C(=C(c4ccc(OCc5cn(CCSSCCn6cc(COc7ccc(C8=C9C(C)=CC(/C=C/c%10ccc(N(C)C)cc%10)=[N+]9[B-](F)(F)n9c(/C=C/c%10ccc(N(C)C)cc%10)cc(C)c98)cc7)nn6)nn5)cc4)c4c(C)c(I)c(/C=C/c5ccc(OCCOCCOCCOC)cc5)n4[B-]3(F)F)C(C)=C2I)cc1
- Properties:
- ChEMBL ID: CHEMBL4782715
- Molecule type: Unknown
- Molecular weight: 1975.48
- Heavy atoms: 126
- Hydrogen bond acceptors: 18
- TPSA: 176.08
- LogP: 18.53
- Rotatable bonds: 45
- Ring count: 14
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.01

## 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: COCCOCCOCCOc1ccc(/C=C/C2=[N+]3C(=C(c4ccc(OCc5cn(CCCCCCn6cc(COc7ccc(C8=C9C(C)=CC(/C=C/c%10ccc(N(C)C)cc%10)=[N+]9[B-](F)(F)n9c(/C=C/c%10ccc(N(C)C)cc%10)cc(C)c98)cc7)nn6)nn5)cc4)c4c(C)c(I)c(/C=C/c5ccc(OCCOCCOCCOC)cc5)n4[B-]3(F)F)C(C)=C2I)cc1
- Properties:
- ChEMBL ID: CHEMBL4748711
- Molecule type: Unknown
- Molecular weight: 1939.4
- Heavy atoms: 126
- Hydrogen bond acceptors: 16
- TPSA: 176.08
- LogP: 18.71
- Rotatable bonds: 45
- Ring count: 14
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human dopamine D4 receptor
- Assay organism: Homo sapiens
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CCC2CN(Cc3c[nH]c4ccccc34)CCO2)cc1
- Properties:
- ChEMBL ID: CHEMBL4069306
- Molecule type: Small molecule
- Molecular weight: 320.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.26
- LogP: 4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.2; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL81330
- Molecule type: Small molecule
- Molecular weight: 340.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 infected in human P4R5 cells assessed as reduction in viral infection preincubated with cells for 24 hrs followed by viral infection measured after 48 hrs by fluorescence based beta-galactosidase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)c1c(CC2CCCCC2)n(COCc2ccc(F)cc2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4098705
- Molecule type: Small molecule
- Molecular weight: 388.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7.2; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: CCc1c(CC2CCCCC2)n(COCc2ccc(C)cc2)c(=O)n(O)c1=O
- Properties:
- ChEMBL ID: CHEMBL4064119
- Molecule type: Small molecule
- Molecular weight: 386.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.46
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against human rhinovirus 14 infected in human H1HeLa cells assessed as reduction in virus-induced cytopathicity incubated for 3 days by MTT assay
- Assay organism: rhinovirus B14
- Target name: rhinovirus B14
- Target type: ORGANISM
- Target organism: rhinovirus B14

## Reference Molecule A
- Canonical SMILES: CC1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1
- Properties:
- ChEMBL ID: CHEMBL4098298
- Molecule type: Small molecule
- Molecular weight: 336.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.19
- LogP: 3.22
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 16400; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2c(=O)c3c4c(sc3n3cnnc23)CC(C(C)(C)C)CC4)cc1
- Properties:
- ChEMBL ID: CHEMBL4092018
- Molecule type: Small molecule
- Molecular weight: 408.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.42
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BT474 cells expressing HER2 assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCn1cc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)nn1)NO
- Properties:
- ChEMBL ID: CHEMBL3964033
- Molecule type: Small molecule
- Molecular weight: 576.03
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 127.08
- LogP: 6.07
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.09

## 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: O=C(CCCCCCn1cc(-c2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)nn1)NO
- Properties:
- ChEMBL ID: CHEMBL3902778
- Molecule type: Small molecule
- Molecular weight: 579.09
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 139.97
- LogP: 5.78
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT15 cells assessed as growth inhibition after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCO[N+](=O)[O-])Oc1ccc(Cl)cc1C(=O)Oc1ccc(-c2cc(=S)ss2)cc1
- Properties:
- ChEMBL ID: CHEMBL3617474
- Molecule type: Small molecule
- Molecular weight: 511.99
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 104.97
- LogP: 5.97
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: O=C(CCCO[N+](=O)[O-])Oc1ccccc1C(=O)Oc1ccc(-c2cc(=S)ss2)cc1
- Properties:
- ChEMBL ID: CHEMBL2047532
- Molecule type: Small molecule
- Molecular weight: 477.54
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 104.97
- LogP: 5.32
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL7702 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5430; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL4747159
- Molecule type: Unknown
- Molecular weight: 590.02
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 189.03
- LogP: -0.05
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL498271
- Molecule type: Small molecule
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL498106
- Molecule type: Small molecule
- Molecular weight: 332.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 3.19
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of M2 proton channel in Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected in MDCK cells assessed as inhibition of viral infection
- Assay organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))
- Assay cell type: MDCK
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])C1=CNc2nc(C(F)(F)F)nn2C1c1c(O)cc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4644597
- Molecule type: Unknown
- Molecular weight: 359.22
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 146.57
- LogP: 1.55
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])C1=NNc2ncnn2C1c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4639797
- Molecule type: Unknown
- Molecular weight: 276.21
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 138.7
- LogP: 0.29
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 2.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Hsp90 in human MOLM13 cells assessed as FLT3 mutant degradation at 1 uM after 24 hrs using horseradish peroxidase by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1910764
- Molecule type: Small molecule
- Molecular weight: 901.77
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 191.09
- LogP: 7.67
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.06

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

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

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
- Properties:
- ChEMBL ID: CHEMBL1910763
- Molecule type: Small molecule
- Molecular weight: 732.56
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 194.2
- LogP: 4.99
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1