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: Inhibition of CD69 (unknown origin) in PBMC preincubated for 30 mins followed by IL-4 stimulation for 3 days by cell titer glo assay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Early activation antigen CD69
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
- Properties:
- ChEMBL ID: CHEMBL5169765
- Molecular weight: 442.93
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.15
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(Cl)cc(Cl)c1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL5207862
- Molecular weight: 460.37
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 98.83
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasorelaxant activity against U46619-induced contraction in endothelium-denuded Sprague-Dawley rat thoracic aorta
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL122701
- Molecule type: Small molecule
- 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: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3019.95; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COc1cc(-c2oc3ccccc3c(=O)c2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL271321
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23
- Properties:
- ChEMBL ID: CHEMBL3780059
- Molecule type: Small molecule
- Molecular weight: 388.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 275; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4C(=O)O)ccc1c23
- Properties:
- ChEMBL ID: CHEMBL3780508
- Molecule type: Small molecule
- Molecular weight: 396.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balanus amphitrite nauplii larvae assessed as survival rate
- Assay organism: Amphibalanus amphitrite
- Target name: Amphibalanus amphitrite
- Target type: ORGANISM
- Target organism: Amphibalanus amphitrite

## Reference Molecule A
- Canonical SMILES: C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@@]12CCC(C)=C(Cl)C2
- Properties:
- ChEMBL ID: CHEMBL464203
- Preferred name: ELATOL
- Molecule type: Small molecule
- Molecular weight: 333.7
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.78
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.5

## 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=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12CC=C(C)CC2
- Properties:
- ChEMBL ID: CHEMBL513806
- Preferred name: DESCHLOROELATOL
- Molecule type: Small molecule
- Molecular weight: 299.25
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.21
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit the growth of chang liver cells.
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=CCC(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL123980
- Molecule type: Small molecule
- Molecular weight: 492.54
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 194.41
- LogP: 2.45
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cn2)cnc2nc(N)nc(N)c12
- Properties:
- ChEMBL ID: CHEMBL127943
- Molecule type: Small molecule
- Molecular weight: 453.46
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 207.3
- LogP: 0.73
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of p53+, pRb+ human LS 174T cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LS174T
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL258765
- Preferred name: FASCAPLYSIN CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 306.75
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.74
- LogP: 0.15
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL213302
- Molecule type: Small molecule
- Molecular weight: 312.8
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.1
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Aggregation property of the compound in KPi buffer at pH 7 assessed as formation of colloid-like particles by dynamic light scattering analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(NC1CSC1)c1ncnn2cccc12
- Properties:
- ChEMBL ID: CHEMBL5407441
- Molecular weight: 234.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.29
- LogP: 0.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.83

## 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: Cn1ncc(N)c1-c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5435740
- Molecular weight: 212.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 59.63
- LogP: 2.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity against mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production at 20 uM incubated for 24 hrs
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(C[C@H](C(=O)N2CCN(c3ccc(F)cc3F)CC2)[C@@H](Cc2cc(OC)c(O)c(OC)c2)C(=O)N2CCN(c3ccc(F)cc3F)CC2)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL5575875
- Molecular weight: 810.84
- Heavy atoms: 58
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 124.48
- LogP: 5.4
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.17

## 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: COc1cc(C[C@H](C(=O)N2CCN(C)CC2)[C@@H](Cc2cc(OC)c(O)c(OC)c2)C(=O)N2CCN(C)CC2)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL5573498
- Molecular weight: 614.74
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 124.48
- LogP: 1.7
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Transcriptional activation
- Label type: binary
- Binary semantics: activity
- Assay description: Transcriptional activation of Retinoic acid receptor RAR alpha; NA is Not Active
- Target name: Retinoic acid receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL357015
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 5.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.83

## 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 Transcriptional activation; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(-c3cc(C(=O)O)no3)ccc21
- Properties:
- ChEMBL ID: CHEMBL144058
- Molecule type: Small molecule
- Molecular weight: 299.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 4.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.89

## 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: Cytotoxicity against human HepG2 cells 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: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)NS(=O)(=O)NC3CCN(C)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4104198
- Molecule type: Small molecule
- Molecular weight: 633.68
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 160.19
- LogP: 2.07
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15600; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ifenprodil from GluN2B receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Glutamate receptor ionotropic, NMDA 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(NCc1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL350615
- Molecule type: Small molecule
- Molecular weight: 210.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 35.88
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: N=C(/C=C/c1ccccc1)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL158874
- Molecule type: Small molecule
- Molecular weight: 236.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 35.88
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human GLC82 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: GLC82
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)c2c(-c3ccccc3)csc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL574541
- Molecule type: Small molecule
- Molecular weight: 290.34
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 4.46
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20100; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: NC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1c(-c3ccc(Cl)cc3)coc1-2
- Properties:
- ChEMBL ID: CHEMBL574752
- Molecule type: Small molecule
- Molecular weight: 422.82
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 119.47
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells incubated for 48 to 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)c2ccc3c(c2)c(CN(C)Cc2cccc(O)c2)cn3C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5563118
- Molecular weight: 489.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.19
- LogP: 4.79
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9820; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)c2ccc3c(c2)c(CNCc2cccc(O)c2)cn3C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5574302
- Molecular weight: 475.55
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 93.98
- LogP: 4.45
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at recombinant human A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation at 10 uM preincubated for 20 mins prior to forskolin-stimulation measure after 5 mins by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4cccs4)n2)C3)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4540395
- Molecule type: Unknown
- Molecular weight: 414.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.95
- LogP: 1.63
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## 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: Cn1c(=O)c2c(nc3n2CCN([C@@H]2CCCc4ccccc42)C3)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4451303
- Molecule type: Unknown
- Molecular weight: 365.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.06
- LogP: 1.33
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat H9c2 cells assessed as reduction in cell viability at 0.01 to 10 uM under normoxia condition by CCK-8 assay
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: H9c2
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL6622
- Preferred name: ISOSORBIDE DINITRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.14
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 123.2
- LogP: -1.06
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.45

## 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: CN(N=O)c1ccc(OC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5417429
- Molecular weight: 331.28
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 111.34
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells by SRB method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CSC(c2ccc(O)cc2)N1c1ccc(Cl)cc1O
- Properties:
- ChEMBL ID: CHEMBL3309466
- Molecule type: Small molecule
- Molecular weight: 321.79
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.77
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63800; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: O=C1CSC(c2ccc(F)cc2)N1c1ccc(Cl)cc1O
- Properties:
- ChEMBL ID: CHEMBL3309462
- Molecule type: Small molecule
- Molecular weight: 323.78
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 3.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.14