jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compounds Cytotoxic to RAS-Dependent BJ-TERT-LT-ST Fibroblast. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1554, AID1674]
- Assay cell type: BJ
- Target name: BJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3145285
- Molecule type: Small molecule
- Molecular weight: 331.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.83
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.56

## 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 EC50; relation >; value 133300; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1occc1C(=O)N/N=C/c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1985575
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.6
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EML4/ALK in human DFCI032 cells assessed as reduction in ALK phosphorylation at 0.1 to 1 uM by Western blot analysis
- Assay organism: Homo sapiens
- Target name: EML4-ALK
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2403108
- Preferred name: CERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 558.15
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## 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: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4473365
- Molecule type: Unknown
- Molecular weight: 602.16
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 128.79
- LogP: 4.93
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino mouse assessed as protection against maximal electroshock-induced seizures at 300 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(=O)c3cccc(CN[C@@H](C)CO)c3oc2c1
- Properties:
- ChEMBL ID: CHEMBL2335394
- Molecule type: Small molecule
- Molecular weight: 313.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.7
- LogP: 2.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.71

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

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

## Query Molecule B
- Canonical SMILES: CC[C@@H](CO)NCc1ccc2oc3cc(OC)ccc3c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL2335390
- Molecule type: Small molecule
- Molecular weight: 327.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.7
- LogP: 2.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bromodomain-containing protein 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL6041134
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73; units nM; pChEMBL 7.14; comment 630728

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cn(C)c(=O)c3cc(C(=N)NC4CCS(=O)(=O)CC4)sc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3770188
- Molecule type: Small molecule
- Molecular weight: 475.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.48
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: OCc1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL210669
- Molecule type: Small molecule
- Molecular weight: 411.82
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.28
- LogP: 3.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 98; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: C[C@H](O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL377103
- Molecule type: Small molecule
- Molecular weight: 569.94
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.28
- LogP: 6.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human WM1361 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WM1361
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(-c2ccc(Br)cc2)[nH]n1)c1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL3343297
- Molecule type: Small molecule
- Molecular weight: 377.63
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19330; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(NC(=O)c3cncc(Br)c3)n[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3343288
- Molecule type: Small molecule
- Molecular weight: 357.21
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 3.79
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HeLa cells at 10 uM 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: CC(C)(C)c1ccc(Cn2cc(CCCCC(=O)NO)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2381753
- Molecule type: Small molecule
- Molecular weight: 330.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 2.84
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(Br)c(Cn2cc(CCCCC(=O)NO)nn2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2381743
- Molecule type: Small molecule
- Molecular weight: 413.27
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.5
- LogP: 2.32
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SCH 23390 from rat caudate putamen dopamine D1-like receptor
- Assay organism: Rattus norvegicus
- Assay tissue: Caudate-putamen
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CCC1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5n4)CC3)CCN21
- Properties:
- ChEMBL ID: CHEMBL199415
- Molecule type: Small molecule
- Molecular weight: 499.66
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.59
- LogP: 4.45
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 24800; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length HCV genotype 5a SA13 NS3/4A protease preincubated for 30 mins followed by substrate addition measured by FRET assay
- Assay organism: Hepatitis C virus SA13
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL2105735
- Preferred name: ASUNAPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 748.3
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 182.33
- LogP: 3.85
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.4; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C(=O)[C@@H](NC(=O)O[C@H](C)C(F)(F)F)C3CCCCC3)C2)c2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL3933212
- Molecule type: Small molecule
- Molecular weight: 828.31
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 182.33
- LogP: 4.76
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(OCCn3c(=O)oc4cc(-c5cnn(C)c5)ccc43)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL3787278
- Molecule type: Small molecule
- Molecular weight: 416.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 84.31
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.6; units nM; pChEMBL 8.25

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2oc(=O)n(CCOc3ccnc4cc(OC)ccc34)c2c1
- Properties:
- ChEMBL ID: CHEMBL3786753
- Molecule type: Small molecule
- Molecular weight: 394.38
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.79
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Human cytomegalovirus infected in human HEL cells assessed as inhibition of virus-induced cytopathicity upto 200 uM administered after 1 hr virus adsorption period
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HEL
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@@H](O)CO2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1823506
- Molecule type: Small molecule
- Molecular weight: 212.2
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -0.88
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.63

## 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: O=c1ccn([C@H]2C[C@@H](O)CO2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1823507
- Molecule type: Small molecule
- Molecular weight: 198.18
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -1.18
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## 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 SKBR3 cells assessed as reduction in cell viability incubated for 96 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc(CO)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4872033
- Molecule type: Unknown
- Molecular weight: 843.14
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 170.71
- LogP: 4.19
- Rotatable bonds: 23
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.95; units nM; pChEMBL 9.02

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3359822
- Molecule type: Small molecule
- Molecular weight: 731.98
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 166.61
- LogP: 3.1
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human ERbeta ligand binding domain expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of coactivator 53-protein binding by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)N1CCc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1213614
- Molecule type: Small molecule
- Molecular weight: 478.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.08
- LogP: 4.2
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## 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: O=S(=O)(c1ccc2ccccc2c1)N1CCc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1213613
- Molecule type: Small molecule
- Molecular weight: 528.67
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.08
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photodynamic antitumor activity against human A549 cells xenografted in BALB/c nude mouse assessed as reduction in tumor volume at 0.3 mg/kg, iv incubated for 24 hrs followed by laser light irradiation at 120 J/cm2 measured up to 14 days
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4525164
- Molecule type: Unknown
- Molecular weight: 721.9
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 167.13
- LogP: 8.11
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.12

## 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: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]4C)c(C)c3C(C)OCCO
- Properties:
- ChEMBL ID: CHEMBL4520967
- Molecule type: Unknown
- Molecular weight: 709.84
- Heavy atoms: 52
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 187.36
- LogP: 6.3
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1