jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Integrin alpha-V/beta-5
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL4246089
- Preferred name: GSK-3008348
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 524.11
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.28
- LogP: 5.18
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- 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; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL36346
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.45
- LogP: 4.76
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SH-SY5Y cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2c(=O)c(-c3ccc(OC)c(N(CCCl)CCCl)c3)coc2c1
- Properties:
- ChEMBL ID: CHEMBL2043184
- Molecule type: Small molecule
- Molecular weight: 436.34
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.91
- LogP: 5.15
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11920; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc2c(=O)c(-c3ccc(OC)c(N(CCCl)CCCl)c3)coc2c1
- Properties:
- ChEMBL ID: CHEMBL2043186
- Molecule type: Small molecule
- Molecular weight: 464.39
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.91
- LogP: 5.93
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KB cells
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(Cl)=C(NCCCN2CCCC2=O)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2018803
- Molecule type: Small molecule
- Molecular weight: 332.79
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 2.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.84

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16170; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: O=C1C(Cl)=C(Nc2ccc(C(=O)N3CCOCC3)cc2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2018798
- Molecule type: Small molecule
- Molecular weight: 396.83
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect incubated for 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL4877758
- Molecule type: Unknown
- Molecular weight: 421.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.62
- LogP: 5.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40.9; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nn2cccc12
- Properties:
- ChEMBL ID: CHEMBL4861514
- Molecule type: Unknown
- Molecular weight: 381.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.92
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Balb/C mouse assessed as change in activity at 100 umol/kg, sc measured over 72 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)NCCCN1CCc2ccccc21.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4207991
- Molecule type: Small molecule
- Molecular weight: 291.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

## 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: COC(=O)CCN1CCc2ccccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL4212384
- Molecule type: Small molecule
- Molecular weight: 241.72
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.03
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A2780 cells assessed as increase in cleaved caspase-9 level at IC50 concentration incubated for 72 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(Cl)c1)C1CCN(c2ncnc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5593579
- Molecular weight: 366.85
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## 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: O=C(Nc1ccccc1Cl)C1CCN(c2ncnc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5583886
- Molecular weight: 366.85
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125 I]-IABMECA binding to human adenosine A3 receptor
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)/N=N/Nc1nc(Nc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL2113447
- Molecule type: Small molecule
- Molecular weight: 429.4
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 205.39
- LogP: 0.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 175; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: COc1ccccc1NC(=O)/N=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL2113458
- Molecule type: Small molecule
- Molecular weight: 459.42
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 214.62
- LogP: 0.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against 5-HT1B receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
- Assay tissue: Brain
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@@H]1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL12124
- Molecule type: Small molecule
- Molecular weight: 386.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5011.87; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccc3ccccc3c2O1
- Properties:
- ChEMBL ID: CHEMBL12311
- Molecule type: Small molecule
- Molecular weight: 436.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 4.06
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antialzheimer activity in APP/PS1 double mutant-transgenic C57BL6/J mouse model assessed as increase in Adam10 expression at 10 mg/kg/day, ip for 4 weeks followed by compound washout and measured after 24 hrs by Western blot analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCc1ccccc1)CCC(C)(CC(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
- Properties:
- ChEMBL ID: CHEMBL4747836
- Molecule type: Unknown
- Molecular weight: 684.32
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.71
- LogP: 9.4
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.11

## 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: COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
- Properties:
- ChEMBL ID: CHEMBL4787579
- Molecule type: Unknown
- Molecular weight: 594.2
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.71
- LogP: 7.52
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at CXCR4 in human CCRF-CEM cells measured for 90 secs by calcium flux assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cnc2c(c1)CN[C@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
- Properties:
- ChEMBL ID: CHEMBL4167467
- Molecule type: Small molecule
- Molecular weight: 420.61
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 56.32
- LogP: 2.17
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.72

## 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: c1ccc2c(c1)CN[C@@H](CN(CCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
- Properties:
- ChEMBL ID: CHEMBL4166456
- Molecule type: Small molecule
- Molecular weight: 405.59
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 43.43
- LogP: 2.38
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Trypanosoma cruzi CYP51 at 5 to 10 uM by 96-well based UV-vis spectroscopic method
- Assay organism: Trypanosoma cruzi
- Target name: Sterol 14-alpha demethylase
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi (strain CL Brener)

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL329577
- Molecule type: Small molecule
- Molecular weight: 416.74
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22.75
- LogP: 6.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.37

## 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: Clc1ccc(C(c2c[nH]cc2-c2ccc(Cl)c(Cl)c2)n2ccnc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL134980
- Molecule type: Small molecule
- Molecular weight: 437.16
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 33.61
- LogP: 7.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant HSV-1 TK assessed as [CH3-H3]dThd phosphorylation
- Assay organism: Human alphaherpesvirus 1
- Target name: Thymidine kinase
- Target type: SINGLE PROTEIN
- Target organism: Human herpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc(=O)c2ncn(CCC(CO)CF)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL220519
- Molecule type: Small molecule
- Molecular weight: 255.25
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.82
- LogP: -0.33
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
- Properties:
- ChEMBL ID: CHEMBL1540
- Preferred name: PENCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.26
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: A disintegrin and metalloproteinase with thrombospondin motifs 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
- Properties:
- ChEMBL ID: CHEMBL473326
- Molecule type: Small molecule
- Molecular weight: 292.79
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## 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(CSc2nc(C)cc(O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL500351
- Molecule type: Small molecule
- Molecular weight: 262.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.24
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: VP1 capsid protein
- Target type: SINGLE PROTEIN
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(-c2cncs2)ccc1CC(O)c1ccc(-n2cncn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4202881
- Molecule type: Small molecule
- Molecular weight: 393.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.97
- LogP: 3.58
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(CC(O)c2ccc(-c3ccncc3)cc2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4206357
- Molecule type: Small molecule
- Molecular weight: 378.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.56
- LogP: 3.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase LATS1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1651534
- Preferred name: REDAFAMDASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 455.44
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.24
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.57

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1
- Properties:
- ChEMBL ID: CHEMBL4165749
- Preferred name: BI 2545
- Molecule type: Small molecule
- Molecular weight: 527.43
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.21
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antagonistic activity against human glucocorticoid receptor (hGR)
- Assay organism: Homo sapiens
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL2112312
- Molecule type: Small molecule
- Molecular weight: 311.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.24
- LogP: 4.37
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CC[C@@H]1CNc2cc3oc(=O)cc(C(F)(F)F)c3cc2[C@H]1CC
- Properties:
- ChEMBL ID: CHEMBL2112310
- Molecule type: Small molecule
- Molecular weight: 325.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.24
- LogP: 4.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.55