jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in subcutaneous pentylenetetrazole-induced Swiss albino mouse assessed as death at 30 to 300 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccccc1O)Nc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1172630
- Molecule type: Small molecule
- Molecular weight: 305.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 73.72
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: O=C(N/N=C/c1ccc(F)cc1)Nc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1170314
- Molecule type: Small molecule
- Molecular weight: 307.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.49
- LogP: 4.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.65

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

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](OCCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL2298343
- Molecule type: Small molecule
- Molecular weight: 514.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.28
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31690; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](OCCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL2298478
- Molecule type: Small molecule
- Molecular weight: 514.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.28
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B assessed as reduction in EtBr efflux incubated for 20 mins measured for 5 mins by real-time fluorometric analysis
- Assay organism: Staphylococcus aureus
- Target name: Quinolone resistance protein NorA
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)n(Cc2ccc(C(F)(F)F)cc2)c2ccc(OCCCN3CCCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL3775871
- Molecule type: Small molecule
- Molecular weight: 502.58
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 6.45
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14100; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(OCCCN3CCCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL3775857
- Molecule type: Small molecule
- Molecular weight: 502.58
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 6.45
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli BL21(DE3) beta-lactamase TEM152
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL404
- Preferred name: TAZOBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 122.46
- LogP: -1.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.67

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
- Properties:
- ChEMBL ID: CHEMBL777
- Preferred name: CLAVULANIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 199.16
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: -1.1
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity in human Huh-7.5.1 cells assessed as reduction in cell viability at 10 uM incubated for 72 hrs by CellTiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: Huh7.5.1
- Target name: Huh7.5.1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OCC(=O)N/N=C/c2ccc(Br)cc2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2
- Properties:
- ChEMBL ID: CHEMBL5190136
- Molecular weight: 585.45
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.84
- LogP: 5.08
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## 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: COc1cc(OCC(=O)N/N=C/c2ccc(Cl)c(O)c2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2
- Properties:
- ChEMBL ID: CHEMBL5181388
- Molecular weight: 557
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 117.07
- LogP: 4.68
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Vero cells was determined.
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1C=C(F)[C@H](n2cnc3c(O)ncnc32)O1
- Properties:
- ChEMBL ID: CHEMBL2115307
- Molecule type: Small molecule
- Molecular weight: 252.21
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.29
- LogP: 0.27
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87700; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@H]1O[C@H](CO)C=C1F
- Properties:
- ChEMBL ID: CHEMBL2311085
- Molecule type: Small molecule
- Molecular weight: 269.21
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.08
- LogP: 0.29
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells at 25 uM after 48 hrs by WST8 assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1
- Properties:
- ChEMBL ID: CHEMBL2023103
- Preferred name: GERMANICOL
- Molecule type: Small molecule
- Molecular weight: 426.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.17
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.39

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1095005
- Molecule type: Small molecule
- Molecular weight: 785.03
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 218.99
- LogP: 2.15
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Arabidopsis thaliana
- Target type: ORGANISM
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1877460
- Preferred name: NAPROPAMIDE
- Molecule type: Small molecule
- Molecular weight: 271.36
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C#CCN(CC#C)C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL2252189
- Preferred name: ALLIDOCHLOR
- Molecule type: Small molecule
- Molecular weight: 169.61
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 0.32
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity as survivor numbers against multidrug-resistant Plasmodium yoelii nigeriensis infected Swiss mice (Mus musculus) at 96 mg/kg intramuscular dose at day 28
- Assay organism: Plasmodium yoelii nigeriensis
- Target name: Plasmodium yoelii nigeriensis
- Target type: ORGANISM
- Target organism: Plasmodium yoelii nigeriensis

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(Cl)cc1)C1CCOC2(CCC(Nc3ccccc3)CC2)OO1
- Properties:
- ChEMBL ID: CHEMBL495929
- Molecule type: Small molecule
- Molecular weight: 399.92
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 5.84
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.66

## 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: C=C(c1ccc(-c2ccccc2)cc1)C1CCOC2(CCC(Nc3ccccc3)CC2)OO1
- Properties:
- ChEMBL ID: CHEMBL498395
- Molecule type: Small molecule
- Molecular weight: 441.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 6.85
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human OVCAR-3 cells assessed as inhibition of cell proliferation at 2 uM measured after 48 hrs by MTT 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(C)C[C@@H]1Nc2ccc([N+](=O)[O-])cc2C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4873014
- Molecule type: Unknown
- Molecular weight: 452.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.58
- LogP: 4.42
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.5

## 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: CC(C)(C)NC(=O)C1c2cc([N+](=O)[O-])ccc2N[C@@H](Cc2ccccc2)C(=O)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4868532
- Molecule type: Unknown
- Molecular weight: 486.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.58
- LogP: 4.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: X-box-binding protein 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: [Cl-].c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
- Properties:
- ChEMBL ID: CHEMBL498722
- Preferred name: COPTISINE CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 355.78
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: -0.19
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.52

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: N=c1c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3
- Properties:
- ChEMBL ID: CHEMBL4592686
- Molecule type: Unknown
- Molecular weight: 334.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.7
- LogP: 2.8
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MCF7 cells at 10 uM incubated for 1 week in presence of fulvestrant by CellTiter 96 Aqueous One Solution based 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: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5566756
- Molecular weight: 3337.97
- Heavy atoms: 235
- Hydrogen bond donors: 59
- Hydrogen bond acceptors: 46
- TPSA: 1546.67
- LogP: -15.74
- Rotatable bonds: 120
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## 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: N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5566871
- Molecular weight: 2651.12
- Heavy atoms: 186
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 38
- TPSA: 1340.4
- LogP: -16.38
- Rotatable bonds: 99
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human sclerostin in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as sclerostin neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Sclerostin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4450022
- Molecule type: Unknown
- Molecular weight: 2377.72
- Heavy atoms: 168
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 28
- TPSA: 799.05
- LogP: 0.61
- Rotatable bonds: 64
- Ring count: 12
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 802; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4545471
- Molecule type: Unknown
- Molecular weight: 1584.82
- Heavy atoms: 109
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 21
- TPSA: 593.3
- LogP: -2.05
- Rotatable bonds: 48
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Enhancement of ConA-Stimulated lymphocyte proliferation in BALB/c mouse at 10 mg/kg by MTT assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL230128
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.2
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- 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: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL168
- Preferred name: OLEANOLIC_ACID
- Molecule type: Small molecule
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.23
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1