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: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
- Assay organism: Mus musculus
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccc(N)nc5)[nH]c4C)ccc3[nH]2)n1
- Properties:
- ChEMBL ID: CHEMBL3665997
- Molecule type: Small molecule
- Molecular weight: 428.46
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 151.4
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7; comment 256796

## Query Molecule B
- Canonical SMILES: Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccncc5)ncc4C)ccc3[nH]2)n1
- Properties:
- ChEMBL ID: CHEMBL3666024
- Molecule type: Small molecule
- Molecular weight: 424.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.59
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: RPMI-7951
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCCCCCOc1cc(OC)c(OC)c(OC)c1)N=C[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL3765230
- Molecule type: Small molecule
- Molecular weight: 498.58
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 88.05
- LogP: 4.67
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## 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
- type Activity; comment Active
- type Activity; comment Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1)C(=O)c1ccccc1)C(=O)CCl.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL374083
- Molecule type: Small molecule
- Molecular weight: 1022.43
- Heavy atoms: 72
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 258.02
- LogP: 4.91
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.08

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 3 days by MTS 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: C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1NCC#N
- Properties:
- ChEMBL ID: CHEMBL1770776
- Molecule type: Small molecule
- Molecular weight: 416.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.28
- LogP: 4.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1N(C)C
- Properties:
- ChEMBL ID: CHEMBL1770775
- Molecule type: Small molecule
- Molecular weight: 405.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 21.7
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to soybean lectin assessed as compound-protein complex formation incubated for 30 mins followed by UV irradiation by SDS-PAGE based photoaffinity labeling
- Assay organism: Glycine max
- Target name: Lectin
- Target type: SINGLE PROTEIN
- Target organism: Glycine max

## Reference Molecule A
- Canonical SMILES: O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1CO/N=C/O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1644297
- Molecule type: Small molecule
- Molecular weight: 956.94
- Heavy atoms: 65
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 21
- TPSA: 322.76
- LogP: -1.78
- Rotatable bonds: 25
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.02

## 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(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1CO/N=C/[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL1644296
- Molecule type: Small molecule
- Molecular weight: 928.93
- Heavy atoms: 63
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 20
- TPSA: 324.53
- LogP: -2.12
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA97A at 2.5 mM after 1 hr by Ames test in absence of S9 fraction
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: CC(C)(C)Nc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3416970
- Molecule type: Small molecule
- Molecular weight: 333.84
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.78
- LogP: 4.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## 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: CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL3416994
- Molecule type: Small molecule
- Molecular weight: 406.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 5.41
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay
- Target name: Galectin-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3cccc4ccccc34)[C@H]2O)[C@@H]1O)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL509180
- Molecule type: Small molecule
- Molecular weight: 666.7
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 192.44
- LogP: 1.36
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 8300; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: COc1cccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL509915
- Molecule type: Small molecule
- Molecular weight: 626.63
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 210.9
- LogP: -0.93
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Prevention of cataract development in severely galactosemic Sprague-Dawley Albino rat assessed as lens opacification administered four timely daily as 3% eye-drop solution in precorneal region for 12 days by slit-lamp microscopy
- Assay organism: Rattus norvegicus
- Assay tissue: Lens of camera-type eye
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2noc(CC(=O)O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL489336
- Molecule type: Small molecule
- Molecular weight: 234.21
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.45
- LogP: 1.37
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.86

## 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: COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL436
- Preferred name: TOLRESTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## 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: Cytotoxicity activity against human MRC5 cells
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCCC(C)(O)CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C(=O)O)c1O
- Properties:
- ChEMBL ID: CHEMBL3361244
- Molecule type: Small molecule
- Molecular weight: 424.97
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 5.91
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13700; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C(=O)O)c1O
- Properties:
- ChEMBL ID: CHEMBL3361243
- Molecule type: Small molecule
- Molecular weight: 406.95
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.72
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity in H2O2-stimulated mouse RAW264.7 cells assessed as protection against cell damage at 2 to 5 uM pretreated for 30 mins followed by H2O2 stimulation and measured after 4 hrs by MTT assay
- 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: O=C(/C=C/c1ccc(O)c(O)c1)NCCCN1CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5566040
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 72.8
- LogP: 2.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## 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(/C=C/c1ccc(O)c(Cl)c1)NCCCN1CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5594266
- Molecular weight: 356.85
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HUVEC cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1nnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1I
- Properties:
- ChEMBL ID: CHEMBL1806515
- Molecule type: Small molecule
- Molecular weight: 370.1
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -2.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: C#Cc1c(C(N)=O)nnn1[C@@H]1O[C@H](COP2(=O)OCc3ccccc3O2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1808208
- Molecule type: Small molecule
- Molecular weight: 436.32
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 168.25
- LogP: -0.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C(C)=O)c(O)c(CC=C(C)C)c1OC
- Properties:
- ChEMBL ID: CHEMBL2337124
- Preferred name: MALLOTOJAPONIN B
- Molecule type: Small molecule
- Molecular weight: 458.51
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 4.34
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: COc1c(CC=C(C)C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C(C)=O)c(O)c(CC=C(C)C)c1OC
- Properties:
- ChEMBL ID: CHEMBL2337125
- Preferred name: MALLOTOJAPONIN C
- Molecule type: Small molecule
- Molecular weight: 512.6
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 5.54
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against Lindra thalassiae ATCC 56663 after 6 days
- Assay organism: Lindra thalassiae
- Target name: Lindra thalassiae
- Target type: ORGANISM
- Target organism: Lindra thalassiae

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])CC[C@@]45C[C@@]35CC[C@]12C.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL447394
- Molecule type: Small molecule
- Molecular weight: 664.83
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 153.09
- LogP: -0.83
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](OS(=O)(=O)[O-])CC[C@@]45C[C@@]35CC[C@]12C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL508214
- Molecule type: Small molecule
- Molecular weight: 562.79
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.89
- LogP: 2.68
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against Balb/c mouse B cells assessed as reduction in cell proliferation at 100 uM after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B-cell
- Target name: B-cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c(C)c2c1CC[C@@H]([C@@H](C)C(=O)O)C2
- Properties:
- ChEMBL ID: CHEMBL4072193
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 2.83
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.85

## 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: CC(=O)OCC(C)C1CCc2c(C)cc(OC(C)=O)c(C)c2C1O
- Properties:
- ChEMBL ID: CHEMBL4104816
- Molecule type: Small molecule
- Molecular weight: 334.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
- Assay organism: Homo sapiens
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL383747
- Molecule type: Protein
- Molecular weight: 636.71
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 238.41
- LogP: -1.59
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.09

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.75; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC(C)[C@]1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL203693
- Molecule type: Protein
- Molecular weight: 642.64
- Heavy atoms: 45
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 247.2
- LogP: -1.59
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity of compound against Alpha-2A (ADRA2A) adrenergic receptor by displacement of [3H]-rauwolscine
- Assay organism: Homo sapiens
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCC=C(c2cc(-c3ccc(C)cc3)no2)C1
- Properties:
- ChEMBL ID: CHEMBL4088272
- Molecule type: Small molecule
- Molecular weight: 282.39
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.27
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8317.64; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL53325
- Molecule type: Small molecule
- Molecular weight: 370.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.82