jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferation after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CCOC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3741178
- Molecule type: Small molecule
- Molecular weight: 659.58
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 236.32
- LogP: -0.3
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3250; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: O=C(CCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL3740640
- Molecule type: Small molecule
- Molecular weight: 645.55
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 236.32
- LogP: -0.69
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Transient receptor potential cation channel subfamily M member 8
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCCN=C=S
- Properties:
- ChEMBL ID: CHEMBL3593942
- Molecule type: Small molecule
- Molecular weight: 113.18
- Heavy atoms: 7
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.36
- LogP: 1.67
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.23

## 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: CSCCCCN=C=S
- Properties:
- ChEMBL ID: CHEMBL2151143
- Preferred name: ERUCIN
- Molecule type: Small molecule
- Molecular weight: 161.3
- Heavy atoms: 9
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 12.36
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity in Human Cytomegalovirus Viral infection was evaluated by ELISA method
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1Cn1cc(C#N)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL171253
- Molecule type: Small molecule
- Molecular weight: 263.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.52
- LogP: 2.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: CCOCn1cc(C(=N)S)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL116194
- Molecule type: Small molecule
- Molecular weight: 251.31
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.81
- LogP: 1.26
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T24 cells assessed as cell growth inhibition measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: T-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4632632
- Molecule type: Unknown
- Molecular weight: 333.3
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.55
- LogP: 3.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15080; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CNCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL4644703
- Molecule type: Unknown
- Molecular weight: 313.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.55
- LogP: 1.95
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCCO4)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3360026
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 3.25
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10.2; units nM; pChEMBL 7.99

## Query Molecule B
- Canonical SMILES: Cc1ccccc1NC(=N)Nc1ccccc1C
- Properties:
- ChEMBL ID: CHEMBL282433
- Preferred name: DITOLYLGUANIDINE
- Molecule type: Small molecule
- Molecular weight: 239.32
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 47.91
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HEL cells assessed as cell growth inhibition incubated for 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEL
- Target name: HEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
- Properties:
- ChEMBL ID: CHEMBL5076703
- Molecule type: Unknown
- Molecular weight: 503.81
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.45
- LogP: 5.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5079947
- Molecule type: Unknown
- Molecular weight: 487.36
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.45
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at estrogen receptor alpha/beta in human Ishikawa cells after 72 hrs by alkaline phosphatase assay
- Assay organism: Homo sapiens
- Assay cell type: Ishikawa
- Target name: Estrogen receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCSc3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4224880
- Molecule type: Small molecule
- Molecular weight: 418.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 6.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4225156
- Molecule type: Small molecule
- Molecular weight: 457.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 6.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Sphingomyelin phosphodiesterase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](O)c1ccccc1)[C@@H](O)C(F)(F)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL419642
- Molecule type: Small molecule
- Molecular weight: 535.61
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 127.09
- LogP: 5.82
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.11

## 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 Ki; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(=O)(O)O)[C@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL310981
- Molecule type: Small molecule
- Molecular weight: 519.61
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 106.86
- LogP: 6.85
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against acetylcholinesterase
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CN1CCC(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL344765
- Molecule type: Small molecule
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL538796
- Molecule type: Small molecule
- Molecular weight: 372.94
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human 15N-labelled 6His-tagged PDL1 IgV domain H140E mutant (18 to 134 residues) expressed in Escherichia coli BL21 (DE3) by 1D-1H NMR spectroscopy
- Assay organism: Homo sapiens
- Target name: Programmed cell death 1 ligand 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc(N)nc1-c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL1375716
- Molecule type: Small molecule
- Molecular weight: 248.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.37
- LogP: 2.47
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 2.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1200000; units nM; pChEMBL 2.92

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(NCc3cccnc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1411567
- Molecule type: Small molecule
- Molecular weight: 271.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.04
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 2.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at histamine H1 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4473399
- Molecule type: Unknown
- Molecular weight: 505.06
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.82
- LogP: 5.57
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## 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 IC50; relation =; value 17.65; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: OC(COc1ccccc1Cl)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4539056
- Molecule type: Unknown
- Molecular weight: 495.45
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 5.82
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibition of type 2 5-alpha-reductase of human prostates
- Assay tissue: Prostate gland
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N(C(=O)COc1c(F)cc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-])C(C)C
- Properties:
- ChEMBL ID: CHEMBL50113
- Molecule type: Small molecule
- Molecular weight: 418.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 109.98
- LogP: 4.12
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.8; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OCC(=O)N(C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL297174
- Molecule type: Small molecule
- Molecular weight: 383.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 4.64
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ABL1 (unknown origin) incubated for 1 hr by qPCR analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5083036
- Molecule type: Unknown
- Molecular weight: 510.58
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.51
- LogP: 3.75
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10370; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5073858
- Molecule type: Unknown
- Molecular weight: 574.61
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 110.51
- LogP: 4.94
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed by MCH challenge by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)O
- Properties:
- ChEMBL ID: CHEMBL3589154
- Molecule type: Small molecule
- Molecular weight: 456.95
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.58
- LogP: 4.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CN[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
- Properties:
- ChEMBL ID: CHEMBL3589145
- Molecule type: Small molecule
- Molecular weight: 408.89
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.29
- LogP: 2.88
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]
- Target name: Thioredoxin reductase 1, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
- Properties:
- ChEMBL ID: CHEMBL45816
- Preferred name: MIBEFRADIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 495.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.45
- LogP: 5.27
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## 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 Potency; value 501.2; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL44
- Preferred name: GENISTEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0