jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type human NET expressed in HEK293 cells assessed as inhibition of [3H]-MPP+ reuptake preincubated for 5 mins followed by [3H]MPP+ addition and measured after 3 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@@H](c2ccccc2)[S@+]([O-])Cc2cncs2)cc1
- Properties:
- ChEMBL ID: CHEMBL4456526
- Molecule type: Unknown
- Molecular weight: 327.47
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.95
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68200; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: [O-][S@@+](Cc1cscn1)[C@@H](c1ccccc1)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4465494
- Molecule type: Unknown
- Molecular weight: 392.34
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.95
- LogP: 4.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP1A1
- Target name: Cytochrome P450 1A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1933693
- Molecule type: Small molecule
- Molecular weight: 383.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 4.66
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30902.95; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)C(Cn1ccnn1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1933692
- Molecule type: Small molecule
- Molecular weight: 277.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human HCT116 cells 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: O=C1CCCN1C(c1ccccc1Br)c1c(O)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4094519
- Molecule type: Small molecule
- Molecular weight: 396.28
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 5.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12870; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: O=C1CCCN1C(c1ccccc1F)c1c(O)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4075464
- Molecule type: Small molecule
- Molecular weight: 335.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 4.4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Toll-like receptor 4/MD-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL507938
- Molecule type: Small molecule
- Molecular weight: 1446.12
- Heavy atoms: 100
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 254.94
- LogP: 20.67
- Rotatable bonds: 76
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.02

## 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: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL3353324
- Molecule type: Small molecule
- Molecular weight: 1446.12
- Heavy atoms: 100
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 254.94
- LogP: 20.67
- Rotatable bonds: 76
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to VEGFR2 at IC50 in presence of ATP
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL490968
- Molecule type: Small molecule
- Molecular weight: 395.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 4.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CC(C)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL518652
- Molecule type: Small molecule
- Molecular weight: 369.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 5.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human EA.hy926 cells assessed as accumulation at G2/M phase at 25 to 70 uM after 24 hrs by propidium iodide staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: EA.hy 926
- Target name: EA.hy 926
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(I)c1OC
- Properties:
- ChEMBL ID: CHEMBL4790823
- Molecule type: Unknown
- Molecular weight: 468.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.21
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## 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: CCOC(=O)N1CCc2c(sc3nc(-c4cc(I)c(OC)c(OC)c4)[nH]c(=O)c23)C1
- Properties:
- ChEMBL ID: CHEMBL4754294
- Molecule type: Unknown
- Molecular weight: 541.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.75
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed as increase in PARP cleavage at 30 uM after 12 hrs in presence of siRNA by Immunoblotting analysis
- 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)c1ccc(/C=C2/C=C(CC(=O)NO)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4571143
- Molecule type: Unknown
- Molecular weight: 337.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.62

## 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: CC1=C(CCc2nnn[nH]2)c2ccccc2/C1=C\c1ccc(OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4535171
- Molecule type: Unknown
- Molecular weight: 398.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.69
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against wild type human A431 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCn4cncn4)cc3)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3977022
- Molecule type: Small molecule
- Molecular weight: 476.93
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 118.88
- LogP: 4.41
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5950; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3545308
- Preferred name: ROCILETINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 555.56
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 111.72
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)c1cc(/C=C/C(=O)c2ccccc2)cc2cc(C(=O)OC)c(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL1287942
- Molecule type: Small molecule
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 4.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13410; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2cc(/C=C/C(=O)c3ccccc3)c3ccccc3c2oc1=O
- Properties:
- ChEMBL ID: CHEMBL1290799
- Molecule type: Small molecule
- Molecular weight: 384.39
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 4.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL572386
- Molecule type: Small molecule
- Molecular weight: 497.95
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.14
- LogP: 4.81
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13.2; units nM; pChEMBL 7.88

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL575855
- Molecule type: Small molecule
- Molecular weight: 553.63
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.14
- LogP: 6.14
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Glycine max

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(C)c3cc(Cl)ccc3oc2=S)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3356694
- Molecule type: Small molecule
- Molecular weight: 346.84
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 31.6
- LogP: 5.81
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCO)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL3330904
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 136.64
- LogP: 1.33
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PC12 cells at 10 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56C[C@@H](O)CC[C@]6(C)[C@H]4CC[C@]23C)cc1
- Properties:
- ChEMBL ID: CHEMBL1957695
- Molecule type: Small molecule
- Molecular weight: 462.67
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.83
- LogP: 6.54
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.41

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

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

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL1957698
- Molecule type: Small molecule
- Molecular weight: 499.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.83
- LogP: 6.18
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to eIF4A3 in mouse embryonic fibroblasts by Western blot method
- Assay organism: Mus musculus
- Target name: Eukaryotic initiation factor 4A-III
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@]23Oc4cc(O[C@@H]5O[C@@H]([C@@H](O)CO)CO[C@H]5OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NCc2cn(CCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn2)[C@H]3c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3752463
- Molecule type: Small molecule
- Molecular weight: 1150.31
- Heavy atoms: 81
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 20
- TPSA: 303.26
- LogP: 1.98
- Rotatable bonds: 31
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.59
- 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: COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)NCc2cn(CCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn2)[C@H]3c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3753154
- Molecule type: Small molecule
- Molecular weight: 988.17
- Heavy atoms: 70
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 235.11
- LogP: 3.54
- Rotatable bonds: 27
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Renal toxicity in Albino mouse assessed as extravasation of RBC at 50 to 2000 mg/kg, po measured after 14 days
- Assay organism: Mus musculus
- Assay cell type: Erythrocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2C(Cl)C(=O)N2C2=C(Cl)C(=O)c3ccccc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5558772
- Molecular weight: 402.23
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.68
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## 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=C1C(Cl)=C(N2C(=O)C(Cl)C2c2ccc(Cl)cc2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5555020
- Molecular weight: 406.65
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.45
- LogP: 4.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid beta (1 to 42) (unknown origin) oligomer formation at 1:1 Abeta:compound ratio after 4 to 6 hrs by capillary electrophoresis
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@@H](OCCCNC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3329406
- Molecule type: Small molecule
- Molecular weight: 819.87
- Heavy atoms: 56
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 14
- TPSA: 294.4
- LogP: -1.31
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.05

## 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: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@@H](OCCCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1915453
- Molecule type: Small molecule
- Molecular weight: 805.96
- Heavy atoms: 56
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 269.41
- LogP: -0.38
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0