jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type Hepatitis C virus subtype 1b by transient replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL2036967
- Molecule type: Small molecule
- Molecular weight: 848.06
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 189.23
- LogP: 4.93
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL2036972
- Molecule type: Small molecule
- Molecular weight: 876.11
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 189.23
- LogP: 5.71
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DYRK2 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5574295
- Molecular weight: 395.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.18; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activity
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CNc2nc(NCc3ccccc3)n3nc(-c4ccco4)nc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3754573
- Molecule type: Small molecule
- Molecular weight: 397.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.17
- LogP: 4
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11800; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL3752431
- Molecule type: Small molecule
- Molecular weight: 299.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.16
- LogP: 2.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Voltage-dependent L-type calcium channel subunit alpha-1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCCCN)C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL4535356
- Molecule type: Unknown
- Molecular weight: 447.1
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 92.42
- LogP: 6.14
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4127383
- Molecule type: Small molecule
- Molecular weight: 378.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KB/HeLa cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL58
- Preferred name: MITOXANTRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 163.18
- LogP: -0.14
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: CN(C)CCn1nc2c3c(c(NCCCCOS(C)(=O)=O)ccc31)C(=O)c1ccncc1-2
- Properties:
- ChEMBL ID: CHEMBL2333858
- Molecule type: Small molecule
- Molecular weight: 457.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.42
- LogP: 2.37
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as reduction in cell viability incubated for 72 hrs by SRB assay
- 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: Cl.Cn1ncc(Cl)c1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4545734
- Molecule type: Unknown
- Molecular weight: 539.84
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.95
- LogP: 5.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1850; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: Cl.Cn1ncc(-c2ccncc2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
- Properties:
- ChEMBL ID: CHEMBL4577134
- Molecule type: Unknown
- Molecular weight: 498.03
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.84
- LogP: 4.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ncc(CNc3ccccc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5562717
- Molecular weight: 457.56
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 109.14
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human Mcl-1 assessed as inhibition constant by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
- Properties:
- ChEMBL ID: CHEMBL1331211
- Molecule type: Small molecule
- Molecular weight: 468.35
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 490; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: Cc1cc(Oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3781822
- Molecule type: Small molecule
- Molecular weight: 588.08
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.14
- LogP: 7.7
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against DENV3 infected in human Huh7 cells
- Assay organism: dengue virus type 3
- Assay cell type: Huh-7
- Target name: dengue virus type 3
- Target type: ORGANISM
- Target organism: dengue virus type 3

## Reference Molecule A
- Canonical SMILES: O=C1CC2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(Cl)cc3)c2N1
- Properties:
- ChEMBL ID: CHEMBL3426592
- Molecule type: Small molecule
- Molecular weight: 413.26
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 3.82
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: O=C1CC2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(Cl)cc3F)c2N1
- Properties:
- ChEMBL ID: CHEMBL4645424
- Molecule type: Unknown
- Molecular weight: 431.25
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 3.96
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as inhibition of cell viability for 96 hrs by cell titre glo luminescence assay
- 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=C(c1ccc(Sc2cccc(OC(F)(F)F)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL4866490
- Molecule type: Unknown
- Molecular weight: 519.52
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.84
- LogP: 6.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4282040
- Molecule type: Small molecule
- Molecular weight: 343.81
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 3.78
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK293 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)NC(C)C(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5071797
- Molecule type: Unknown
- Molecular weight: 596.61
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 131.59
- LogP: 3.68
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL458997
- Molecule type: Small molecule
- Molecular weight: 468.95
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 100.64
- LogP: 3.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Gastrointestinal toxicity in albino rat carrageenan-induced paw edema model assessed as capillary vasodilatation of lamina propria associated with accumulation of edema fluid at 0.28 mmol/kg, po by hematoxylin and eosin staining-based light microscopic analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Lamina propria
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## 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: C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N/O)cc2)nnc1-c1ccc(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3104504
- Molecule type: Small molecule
- Molecular weight: 467.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 110.86
- LogP: 4.08
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2O[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1821993
- Molecule type: Small molecule
- Molecular weight: 416.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 64.61
- LogP: 4.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.69

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48970; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/[C@H]1[C@@H]2C=C[C@@H]3[C@H]1C[C@H]1[C@H](CCCCCc4ccc5c(c4)OCO5)[C@H]2[C@@H]31
- Properties:
- ChEMBL ID: CHEMBL1821989
- Molecule type: Small molecule
- Molecular weight: 406.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 5.09
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter
- Assay organism: Homo sapiens
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCC[C@H](Oc1cccc2c(O)c(O)ccc12)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL326713
- Molecule type: Small molecule
- Molecular weight: 329.42
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 61.72
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7275; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CNCC[C@H](Oc1cccc2c(O)c(OC)ccc12)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL119605
- Molecule type: Small molecule
- Molecular weight: 343.45
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 50.72
- LogP: 4.35
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse HT-22 cells assessed as reduction in cell viability at 10 uM
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1N1CCC3(C1)OCCO3)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
- Properties:
- ChEMBL ID: CHEMBL5556744
- Molecular weight: 440.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.23
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## 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: COc1cc2c(cc1N1CCOCC1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
- Properties:
- ChEMBL ID: CHEMBL5558465
- Molecular weight: 398.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81
- LogP: 2.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0