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: Antifungal activity against Gaeumannomyces graminis
- Assay organism: Gaeumannomyces graminis
- Target name: Gaeumannomyces graminis
- Target type: ORGANISM
- Target organism: Gaeumannomyces graminis

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)OC)n1
- Properties:
- ChEMBL ID: CHEMBL5202182
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.28
- LogP: 2.29
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1160; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2c([nH]c3ccccc32)c(C(N)=O)n1
- Properties:
- ChEMBL ID: CHEMBL5190002
- Molecular weight: 269.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.07
- LogP: 1.6
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Lysosomal alpha-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1)Nc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4061562
- Molecule type: Small molecule
- Molecular weight: 497.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.48
- LogP: 4.87
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: O=C(Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4079905
- Molecule type: Small molecule
- Molecular weight: 514.01
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.48
- LogP: 5.38
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CNCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL1950566
- Molecule type: Small molecule
- Molecular weight: 447.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1440; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CC5)nc4s3)c(F)c2)C1
- Properties:
- ChEMBL ID: CHEMBL1651861
- Molecule type: Small molecule
- Molecular weight: 459.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.32
- LogP: 5.09
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KYSE-30 cells incubated for 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: KYSE-30
- Target name: KYSE-30
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Br)cc1)N1CCc2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL4861366
- Molecule type: Unknown
- Molecular weight: 381.07
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 4.41
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26800; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(Br)cc1)N1CCc2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL4855674
- Molecule type: Unknown
- Molecular weight: 395.09
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 4.34
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to rhoA assessed as increase in response unit after 120 mins by SPR assay
- Target name: Transforming protein RhoA
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=C(Nc2cccc3cc(S(=O)(=O)O)ccc23)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1802523
- Molecule type: Small molecule
- Molecular weight: 379.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.54
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## 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(O)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL1802524
- Molecule type: Small molecule
- Molecular weight: 398.43
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 112.06
- LogP: 4.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against NTR expressing human SKOV3 cells infected with 10 pfu/cell retrovirus after 18 hrs
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL23330
- Preferred name: TRETAZICAR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 252.19
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 132.38
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: NP(=O)(OCc1ccc([N+](=O)[O-])cc1)N(CCCl)CCCl
- Properties:
- ChEMBL ID: CHEMBL144896
- Molecule type: Small molecule
- Molecular weight: 356.15
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 98.7
- LogP: 2.96
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Prostaglandin E2 receptor EP1 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)Nc2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL404698
- Molecule type: Small molecule
- Molecular weight: 431.92
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 5.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39.81; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)NCc2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL257146
- Molecule type: Small molecule
- Molecular weight: 445.95
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 5.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK293T cells assessed as reduction in cell viability at 10 uM measured after 24 hrs by CCK8 assay
- 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: C=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)[C@H](OC(C)=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4871537
- Molecule type: Unknown
- Molecular weight: 644.76
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 125.43
- LogP: 5.87
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.23

## 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: C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4868569
- Molecule type: Unknown
- Molecular weight: 548.68
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.97
- LogP: 5.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat brain cortex by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(Cl)cc4)CC3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL568284
- Molecule type: Small molecule
- Molecular weight: 441.96
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.8
- LogP: 4.59
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 45.1; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(OC)cc4)CC3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL565707
- Molecule type: Small molecule
- Molecular weight: 437.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.03
- LogP: 3.94
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells up to 10 uM incubated for 24 hrs by ERE-driven luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Oc1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
- Properties:
- ChEMBL ID: CHEMBL4087989
- Molecule type: Small molecule
- Molecular weight: 357.84
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 6.34
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## 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: Cl.Oc1cccc2c(-c3ccccc3)c3cc4ccccc4cc3nc12
- Properties:
- ChEMBL ID: CHEMBL4092300
- Molecule type: Small molecule
- Molecular weight: 357.84
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 6.34
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Sprague-Dawley rat at 30 mg/kg, ip after 0.5 hrs by rotarod test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1CCCN(CCCCCCCOc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3746252
- Molecule type: Small molecule
- Molecular weight: 413.94
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.56
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.46

## 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: Clc1ccc(OCCCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3746955
- Molecule type: Small molecule
- Molecular weight: 399.92
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OVCAR3 cells incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.3; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: CO[C@H]1[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H](O)[C@@H]1OC
- Properties:
- ChEMBL ID: CHEMBL449686
- Preferred name: STREBLOSIDE
- Molecule type: Small molecule
- Molecular weight: 578.7
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 140.98
- LogP: 2.06
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for antinociceptive activity in heat stimulus rat tail flick assay after subcutaneous administration of the drug at a dose of 30 umol/Kg; Inactive
- Assay organism: Rattus norvegicus
- Assay tissue: Tail
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1c4oc(C)cc4CC4C(C2)N(C)CCC341
- Properties:
- ChEMBL ID: CHEMBL33031
- Molecule type: Small molecule
- Molecular weight: 337.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.84
- LogP: 3.4
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.8

## 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 ED50; units umol.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C(=O)[C@@H](CO)CC4C(C2)N(C)CCC341
- Properties:
- ChEMBL ID: CHEMBL36518
- Molecule type: Small molecule
- Molecular weight: 329.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 1.15
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4086436
- Molecule type: Small molecule
- Molecular weight: 460.51
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 89.75
- LogP: 5.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5770; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4075837
- Molecule type: Small molecule
- Molecular weight: 430.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.63
- LogP: 5.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its dissociation constant (Kd) to rat kidney Vasopressin V2 receptor
- Target name: Vasopressin V2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1NC(=O)[C@]2(CCc3ccccc3C2)NC(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2110297
- Molecule type: Small molecule
- Molecular weight: 1019.22
- Heavy atoms: 70
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 417.68
- LogP: -4.46
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5340; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)oc2cc(OC)ccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL264208
- Molecule type: Small molecule
- Molecular weight: 1149.25
- Heavy atoms: 81
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 467.12
- LogP: -3.12
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.52