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: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes after 60 mins by liquid scintillation counting method
- Assay organism: Rattus norvegicus
- Target name: Vesicular acetylcholine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C
- Properties:
- ChEMBL ID: CHEMBL4173258
- Molecule type: Small molecule
- Molecular weight: 353.51
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 20.64
- LogP: 3.5
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 46.3; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
- Properties:
- ChEMBL ID: CHEMBL1229211
- Preferred name: DOLUTEGRAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 419.38
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.87
- LogP: 1.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against beta-3-transfected 293 cells using alpha-V beta-3 antagonism assay
- Assay cell type: HEK293
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL346577
- Molecule type: Small molecule
- Molecular weight: 587.66
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 171.1
- LogP: 3.09
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL157393
- Molecule type: Small molecule
- Molecular weight: 511.56
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 171.1
- LogP: 1.42
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at OCT3 in human Caco2 cells assessed as protein-mediated drug uptake at 0.5 mM measured after 10 mins in absence of OCT1 substrate metformin by UPLC-MS/MS analysis
- Assay organism: Homo sapiens
- Target name: Solute carrier family 22 member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N[C@@H](CO)C(=O)N2C[C@H](O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2229108
- Molecule type: Small molecule
- Molecular weight: 200.19
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: -2.56
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.43

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](N)C(=O)OC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
- Properties:
- ChEMBL ID: CHEMBL4540326
- Molecule type: Unknown
- Molecular weight: 299.33
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.96
- LogP: -2.03
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C=C2C(=O)[C@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@@H]43)[C@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL4448570
- Molecule type: Unknown
- Molecular weight: 330.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 3.16
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32700; units nM; pChEMBL 4.49

## Query Molecule B
- Canonical SMILES: C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1
- Properties:
- ChEMBL ID: CHEMBL1834675
- Preferred name: SPHAEROPSIDIN A
- Molecule type: Small molecule
- Molecular weight: 346.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 2.27
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Vibrio harveyi at 100 ug/mL by paper disk method
- Assay organism: Vibrio harveyi
- Target name: Vibrio harveyi
- Target type: ORGANISM
- Target organism: Vibrio harveyi

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]2(C)CC[C@@]3(O)C(=C12)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)CC[C@@]13C
- Properties:
- ChEMBL ID: CHEMBL508153
- Preferred name: SARASINOSIDE I2
- Molecule type: Small molecule
- Molecular weight: 1335.5
- Heavy atoms: 93
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 28
- TPSA: 460.02
- LogP: -3.94
- Rotatable bonds: 21
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.89
- 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: CO[C@@H]1C[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]2(C)CC[C@@]3(O)C(=C12)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)CC[C@@]13C
- Properties:
- ChEMBL ID: CHEMBL525032
- Preferred name: SARASINOSIDE H2
- Molecule type: Small molecule
- Molecular weight: 1335.5
- Heavy atoms: 93
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 28
- TPSA: 460.02
- LogP: -3.94
- Rotatable bonds: 21
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat Nav1.7 channel by automated voltage clamp analysis
- Assay organism: Rattus norvegicus
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
- Properties:
- ChEMBL ID: CHEMBL3341983
- Molecule type: Small molecule
- Molecular weight: 535.94
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 133.23
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3nccnc3c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3805347
- Molecule type: Small molecule
- Molecular weight: 531.95
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.96
- LogP: 5.67
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse BMDM cells assessed as growth inhibition at 10 times MIC after 24 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(OCc2cccc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1823005
- Molecule type: Small molecule
- Molecular weight: 415.88
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 5.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.3

## 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: O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1822990
- Molecule type: Small molecule
- Molecular weight: 449.34
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 6.65
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 mouse allografted with mouse B16-BL6 cells assessed as change in body weight at 3 to 7.5 mg/kg, ip administrated every other day
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)n1ccc2c3c(=O)cc(-c4cccc(F)c4)[nH]c3ccc21
- Properties:
- ChEMBL ID: CHEMBL4459174
- Molecule type: Unknown
- Molecular weight: 382.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.86
- LogP: 4.98
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## 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: CCn1ccc2c3c(=O)cc(-c4ccccc4F)[nH]c3ccc21
- Properties:
- ChEMBL ID: CHEMBL4440522
- Molecule type: Unknown
- Molecular weight: 306.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.79
- LogP: 4.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in athymic nude mouse assessed as mortality at 12.5 mg/kg, ip qd after 24 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2ccc(F)c(C)c2)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1923809
- Molecule type: Small molecule
- Molecular weight: 1600.04
- Heavy atoms: 114
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 17
- TPSA: 428.07
- LogP: 4.12
- Rotatable bonds: 36
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2ccc(N3CCOCC3)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1923810
- Molecule type: Small molecule
- Molecular weight: 1653.13
- Heavy atoms: 118
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 440.54
- LogP: 3.5
- Rotatable bonds: 37
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-KappaB luciferase reporter assessed as suppression of luciferase reporter at 5 uM measured after 24 by beta-Gal activity assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Mitogen-activated protein kinase kinase kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL5556543
- Molecular weight: 487.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 110.45
- LogP: 3.4
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5542501
- Molecular weight: 486.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 95.23
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis MTCC 441 at 500 ug/ml after 24 hrs by cup-plate method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1CCNc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL1169773
- Molecule type: Small molecule
- Molecular weight: 425.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 111.13
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.2

## 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: COc1ccc(/C=N/n2c(S)nnc2CCNc2nc3ccccc3s2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1171169
- Molecule type: Small molecule
- Molecular weight: 440.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 86.45
- LogP: 3.73
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: COLO 320
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4226570
- Molecule type: Small molecule
- Molecular weight: 1002.66
- Heavy atoms: 69
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 211.49
- LogP: 5.6
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.07

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against kainate-induced cell damage in mouse primary motor neurons assessed as reversal of kainate-induced neuronal length preceding cell death by fluorescence assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4167148
- Molecule type: Small molecule
- Molecular weight: 405.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.72
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## 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: N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2ccc(Br)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4169227
- Molecule type: Small molecule
- Molecular weight: 484.3
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.72
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: COc1cc([C@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@@H]2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL589325
- Preferred name: SILICRISTIN B
- Molecule type: Small molecule
- Molecular weight: 482.44
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 166.14
- LogP: 2.4
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44900; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL130493
- Preferred name: SILICRISTIN A
- Molecule type: Small molecule
- Molecular weight: 482.44
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 166.14
- LogP: 2.4
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild-type EGFR (unknown origin) autophosphorylation at Y1068 expressed in mouse BAF3 cells after 4 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL4068839
- Molecule type: Small molecule
- Molecular weight: 489.97
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.05
- LogP: 4.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.37