jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MMP13
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL228318
- Molecule type: Small molecule
- Molecular weight: 465.51
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.76
- LogP: 4.38
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4314; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc(C(=O)Nc3ccccc3C(=O)c3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL228320
- Molecule type: Small molecule
- Molecular weight: 478.51
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.94
- LogP: 4.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=c1c(O)cccc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL66953
- Preferred name: PURPUROGALLIN
- Molecule type: Small molecule
- Molecular weight: 220.18
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 1.02
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
- Properties:
- ChEMBL ID: CHEMBL29898
- Preferred name: QUINALIZARIN
- Molecule type: Small molecule
- Molecular weight: 272.21
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.06
- LogP: 1.28
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in mouse assessed as change in dopamine level at 30 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4642218
- Molecule type: Unknown
- Molecular weight: 367.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 6.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.32

## 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: Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4641093
- Molecule type: Unknown
- Molecular weight: 391.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 7.23
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of PHB1 in human HL60 cells at 0.1 to 10 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Prohibitin 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cccc(CNc2nc(Oc3c(F)c(F)c(F)c(F)c3F)nc(N3CCC(N4CCCCC4)CC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4289020
- Molecule type: Small molecule
- Molecular weight: 552.52
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 66.41
- LogP: 5.57
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## 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: CN(C)CCNc1nc(Oc2c(F)c(F)c(F)c(F)c2F)nc(N2CCCc3ccccc3C2)n1
- Properties:
- ChEMBL ID: CHEMBL4290771
- Molecule type: Small molecule
- Molecular weight: 494.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 66.41
- LogP: 4.29
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
- Assay organism: Homo sapiens
- Target name: Rap guanine nucleotide exchange factor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4210825
- Molecule type: Small molecule
- Molecular weight: 374.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.25
- LogP: 5.47
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.44

## 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 IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4209871
- Molecule type: Small molecule
- Molecular weight: 376.2
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.55
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells at 50 nM after 24 hrs by propidium iodide/annexin V-FITC staining-based cytofluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(Sc3cc(OC)c(OC)c(OC)c3)c(-c3ccccc3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3597212
- Molecule type: Small molecule
- Molecular weight: 421.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.71
- LogP: 6.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## 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(Sc2c(-c3ccccc3)[nH]c3c(Cl)c(Cl)ccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3597223
- Molecule type: Small molecule
- Molecular weight: 460.38
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.48
- LogP: 7.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Homogeneous Time-Resolved Fluorescence (HTRF) Binding Assay: 1. The compound was formulated to 10 concentrations with a 3-fold gradient with 100% DMSO.2. The solution of the compound in DMSO was added to Dilute Buffer, mixed thoroughly, then transferred to a 96-well plate.3. PD-L1 was diluted with Dilute Buffer, then added to the above 96-well plate.4. PD-1 was diluted with Dilute Buffer and added to the above 96-well plate, which was then incubated at room temperature for 30 minutes.5. A portion of anti-tag1-Eu and a portion of anti-tag2-XL665 were added to Detection Buffer, mixed thoroughly and transferred to the above 96-well plate.6. The mixture in the above 96-well plate was incubated at room temperature for 1 to 24 hours.7. HTRF values were read with Envision.
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(/C=C/c2cc(CN3CCC[C@H]3CO)ccc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL6036207
- Molecular weight: 509.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 6.58
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62; comment 1069018

## Query Molecule B
- Canonical SMILES: Cc1cc(CN2CCC[C@H]2CO)ccc1/C=C/c1cccc(-c2ccccc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5838511
- Molecular weight: 397.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 6.1
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP-3 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccc(CCCC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5268402
- Molecular weight: 777.85
- Heavy atoms: 55
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 129.24
- LogP: 9.22
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35920; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5272906
- Molecular weight: 749.79
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 129.24
- LogP: 8.44
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human RXR-alpha assessed as induction of conformational changes by measuring theta222/theta208 ratio at 15 uM incubated for 2 hrs by CD spectroscopy
- Assay organism: Homo sapiens
- Assay cell type: COS7
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL4777069
- Molecule type: Unknown
- Molecular weight: 504.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.58
- LogP: 6.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL115097
- Molecule type: Small molecule
- Molecular weight: 439.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.55
- LogP: 6.25
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against amylase secretion from rat pancreatic acini
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL216527
- Molecule type: Small molecule
- Molecular weight: 1049.21
- Heavy atoms: 74
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 329.62
- LogP: 3.3
- Rotatable bonds: 29
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL413186
- Molecule type: Small molecule
- Molecular weight: 1063.24
- Heavy atoms: 75
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 320.83
- LogP: 3.64
- Rotatable bonds: 29
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase V108I mutant in HeLa cells by MAGI assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HeLa
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 294; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL275658
- Molecule type: Small molecule
- Molecular weight: 544.91
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.56
- LogP: 4.7
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HepG2 cells at 10 uM 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: CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](OC(=O)CCCCCCC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL3342764
- Molecule type: Small molecule
- Molecular weight: 1279.56
- Heavy atoms: 89
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 25
- TPSA: 339.11
- LogP: 5.66
- Rotatable bonds: 25
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.03

## 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: CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)CCCCCCC)[C@H](O[C@@H]3[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@H](O[C@H]3C)[C@@H]4O)O[C@H]2C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3342765
- Molecule type: Small molecule
- Molecular weight: 1253.52
- Heavy atoms: 87
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 25
- TPSA: 353.27
- LogP: 4.06
- Rotatable bonds: 25
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Compound recovery
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Cytochrome P450 2B4
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: OC1CN(Cc2ccccc2Cl)Cc2ccsc21
- Properties:
- ChEMBL ID: CHEMBL3526245
- Molecule type: Small molecule
- Molecular weight: 279.79
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 23.47
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Compound recovery; text metabolite_detected

## Query Molecule B
- Canonical SMILES: Clc1ccccc1CN1CCc2sccc2C1
- Properties:
- ChEMBL ID: CHEMBL833
- Preferred name: TICLOPIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.79
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 3.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Phosphoglycerate kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 57.22; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG2(2.2.15) cells assessed as inhibition of viral DNA level
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL605300
- Molecule type: Small molecule
- Molecular weight: 395.77
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.58
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
- Properties:
- ChEMBL ID: CHEMBL3742114
- Molecule type: Small molecule
- Molecular weight: 509.4
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 76.05
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.92