jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Relative binding affinity
- Label type: binary
- Binary semantics: activity
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(OC)OC.Cl
- Properties:
- ChEMBL ID: CHEMBL78452
- Molecule type: Small molecule
- Molecular weight: 443.99
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.01
- LogP: 5.77
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.15

## 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 Relative binding affinity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCC[C@H](O)[C@H](N)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL311863
- Molecule type: Small molecule
- Molecular weight: 381.49
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 113.01
- LogP: 4.27
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of CRBN ubiquitin ligase-mediated HDAC4 degradation in human MCF7 cells assessed as decrease in HDAC4 levels at 5 uM after 12 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Protein cereblon/Histone deacetylase 4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)N/N=C/c1ccc(OCCOCCOCCOCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL4128062
- Molecule type: Small molecule
- Molecular weight: 819.87
- Heavy atoms: 59
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 254
- LogP: 1.72
- Rotatable bonds: 26
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.03

## 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: O=C(CCCCCCC(=O)N/N=C/c1ccc(OCCOCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL4127088
- Molecule type: Small molecule
- Molecular weight: 731.77
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 235.54
- LogP: 1.68
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Loss in viability of human HEK293T cells at 15 uM after 7 hrs relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(/C=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL214521
- Molecule type: Small molecule
- Molecular weight: 224.3
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## 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: COc1ccc(/C=C/c2cccc(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL215767
- Molecule type: Small molecule
- Molecular weight: 228.27
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 4
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the antiviral activity by their capacity to inhibit the replication of HSV-1 virus
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(Cl)nc1Cl
- Properties:
- ChEMBL ID: CHEMBL3143987
- Molecule type: Small molecule
- Molecular weight: 353.16
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122
- LogP: 0.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length human PDE10A by scintillation proximity assay in presence of cAMP
- Assay organism: Homo sapiens
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL19224
- Preferred name: PAPAVERINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 339.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.81
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92.3; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL562513
- Molecule type: Small molecule
- Molecular weight: 460.46
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.83
- LogP: 6.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HAF assessed as effect on cell morphology at 12.5 ug/ml after 24 hrs by hematoxylin-eosin staining-based contrast microscopic method
- Assay organism: Homo sapiens
- Assay cell type: HAF
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCNc1c(OC)ccc2c(Cc3ccc(C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4086681
- Molecule type: Small molecule
- Molecular weight: 575.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.6
- LogP: 3.59
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCCCCCNc1c(OC)ccc2c(Cc3ccc(C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4071776
- Molecule type: Small molecule
- Molecular weight: 589.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.6
- LogP: 3.98
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Varicella-Zoster virus YS/R strain
- Assay organism: Human alphaherpesvirus 3
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)nc2o1
- Properties:
- ChEMBL ID: CHEMBL372822
- Molecule type: Small molecule
- Molecular weight: 404.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.95
- LogP: 1.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2o1
- Properties:
- ChEMBL ID: CHEMBL199640
- Molecule type: Small molecule
- Molecular weight: 432.52
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.95
- LogP: 2.48
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against mammalian DNA polymerase alpha
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC[C@]1(OCOC)C=CC(=O)[C@H]1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL175179
- Molecule type: Small molecule
- Molecular weight: 424.62
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 6.15
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2CC(C(=O)O)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL368976
- Molecule type: Small molecule
- Molecular weight: 715.11
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 100.9
- LogP: 13.18
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c3c(ccc2c2ccccc21)C(=O)C=CC3=O
- Properties:
- ChEMBL ID: CHEMBL4087165
- Molecule type: Small molecule
- Molecular weight: 289.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 56.14
- LogP: 2.63
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL4067408
- Molecule type: Small molecule
- Molecular weight: 309.71
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67
- LogP: 3.27
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human wild type RORgammat ligand binding domain expressed in Escherichia coli by thermofluor assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(Cc3ccccc3)c(Cl)c2c1
- Properties:
- ChEMBL ID: CHEMBL3325741
- Molecule type: Small molecule
- Molecular weight: 508.84
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 6.8
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL3358455
- Molecule type: Small molecule
- Molecular weight: 574.03
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.95
- LogP: 5.99
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 10.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiallergic activity in rat RBL-2H3 cell model assessed as inhibition rate of IgE-mediated degranulation in by measuring beta-aminosidase at 50 uM relative to control
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: RBL-2H3
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc(C[C@@]2(CO)OC(=O)C(O)=C2c2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5573109
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

## 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: CC(C)=CCc1cc(C[C@@]2(C=O)OC(=O)C(O)=C2c2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5573935
- Molecular weight: 394.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at THR in HepG2 cells by whole cell assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Thyroid hormone receptor
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(c(C)c1Oc1ccc(O)c(C(C)C)c1)CC(CC(=O)O)O2
- Properties:
- ChEMBL ID: CHEMBL248315
- Molecule type: Small molecule
- Molecular weight: 356.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.99
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5.1; units nM; pChEMBL 8.29

## Query Molecule B
- Canonical SMILES: Cc1cc2oc(C(=O)O)cc2c(C)c1Oc1ccc(O)c(C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL248314
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.9
- LogP: 5.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADAM17 in human GI-CA-N cells assessed as inhibition of constitutive sALCAM release by ELISA
- Assay organism: Homo sapiens
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL1089842
- Molecule type: Small molecule
- Molecular weight: 475.52
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.06
- LogP: 1.56
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL1089843
- Molecule type: Small molecule
- Molecular weight: 471.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 142.11
- LogP: 0.93
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity of the compound assessed as DPPH radical scavenging activity
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35100; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: O=C1[C@@H]2CCC[C@@H]1[C@H](c1ccc(O)c(O)c1)N[C@@H]2c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2152317
- Molecule type: Small molecule
- Molecular weight: 355.39
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.02
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]citalopram from human SERT receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
- Properties:
- ChEMBL ID: CHEMBL180101
- Preferred name: ESREBOXETINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 313.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 3.19
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 661; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: Cc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
- Properties:
- ChEMBL ID: CHEMBL467432
- Molecule type: Small molecule
- Molecular weight: 283.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.03