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 AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1/C=C1\CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C(=C\c2ccccc2C)C1=O
- Properties:
- ChEMBL ID: CHEMBL2380669
- Molecule type: Small molecule
- Molecular weight: 592.14
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 6.17
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2cccc3ccccc23)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2380667
- Molecule type: Small molecule
- Molecular weight: 664.21
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 7.86
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Protease using PNA assay in rats
- Assay organism: Rattus norvegicus
- Target name: Human rhinovirus A protease
- Target type: SINGLE PROTEIN
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](O)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL312968
- Molecule type: Small molecule
- Molecular weight: 556.65
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 144.91
- LogP: 1.15
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16500; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL264623
- Molecule type: Small molecule
- Molecular weight: 625.77
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 179.56
- LogP: 1.13
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in albino B.K.W mouse assessed as climbing behaviour at 20 to 80 mg/kg, sc
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Br.CC(N)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3245840
- Molecule type: Small molecule
- Molecular weight: 248.12
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 1.57
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## 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: Br.CC(Cc1ccc(O)c(O)c1)N(C)C
- Properties:
- ChEMBL ID: CHEMBL3245839
- Molecule type: Small molecule
- Molecular weight: 276.17
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 2.17
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pig CD1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA as substrate and [gamma33P]ATP after 30 mins by scintillation couting
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1802358
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.84

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)[nH]c1c(C)nccc12
- Properties:
- ChEMBL ID: CHEMBL269538
- Preferred name: HARMINE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of topoisomerase 2alpha in human SW620 organoids transfected with VimPro-GFP reporter assessed as reversion of epithelial-mesenchymal transition by measuring reduction in vimentin expression after 72 hrs by Hoechst 33342 staining based GFP reporter gene assay
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(-c2ccnc3c(O)c(NC(C)=O)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4462930
- Molecule type: Unknown
- Molecular weight: 335.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9500; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCOCC1)Nc1ccc2c(-c3cc(F)ccc3O)ccnc2c1O
- Properties:
- ChEMBL ID: CHEMBL4527023
- Molecule type: Unknown
- Molecular weight: 411.43
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.92
- LogP: 3.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein cereblon/Tumour suppressor p53/oncoprotein Mdm2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)c1ccc(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4863632
- Molecule type: Unknown
- Molecular weight: 866.29
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 157.98
- LogP: 6.87
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.06

## 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: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4868991
- Molecule type: Unknown
- Molecular weight: 888.38
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 157.98
- LogP: 7.94
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of nick joining activity of ATP-dependent bacteriophage T4 DNA ligase using [gamma32P]ATP-labeled nicked 40 bp DNA as substrate
- Assay organism: Tequatrovirus T4
- Target name: DNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Enterobacteria phage T4

## Reference Molecule A
- Canonical SMILES: O=C1C2(CCCC13CC3c1ccc(Cl)cc1)CC2c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3220156
- Molecule type: Small molecule
- Molecular weight: 371.31
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 6.39
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20200; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: O=C1C2(CCCC13CC3c1ccc(Br)cc1)CC2c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL3220157
- Molecule type: Small molecule
- Molecular weight: 460.21
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 6.61
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Sodium/hydrogen exchanger 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL436559
- Preferred name: CARIPORIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 283.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 115.61
- LogP: 0.63
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## 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: CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL62231
- Molecule type: Small molecule
- Molecular weight: 324.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 118.85
- LogP: 0.49
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 μM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 μM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature.
- Target name: Membrane metallo-endopeptidase-like 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(C(=O)O)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3677665
- Molecule type: Small molecule
- Molecular weight: 431.49
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.7
- LogP: 4.5
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 283; units nM; pChEMBL 6.55; comment 293950

## Query Molecule B
- Canonical SMILES: C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3703484
- Molecule type: Small molecule
- Molecular weight: 417.89
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.7
- LogP: 4.01
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 9 Nm DNA polymerase-mediated DNA synthesis assessed as DNA chain termination
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC[C@@H]1O[C@@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1n1cc(C)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL234249
- Molecule type: Small molecule
- Molecular weight: 536.26
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 244.14
- LogP: -0.18
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.16

## 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: Cc1cn([C@H]2CO[C@@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]2O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL400218
- Molecule type: Small molecule
- Molecular weight: 496.2
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 244.14
- LogP: -1.12
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW480 cells assessed as inhibition of cell growth after 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC[C@@H](C)C[C@@H](C)/C=C/C(=O)N[C@@H]1C[C@@]2(O[C@@H]1O)[C@@H]1O[C@@H]1[C@](O)(CC(C)=O)[C@@H]1O[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4276963
- Molecule type: Small molecule
- Molecular weight: 479.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 120.92
- LogP: 2.4
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3570; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CCCCCC[C@@H](C)C[C@@H](C)/C=C/C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4277777
- Molecule type: Small molecule
- Molecular weight: 225.38
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 43.09
- LogP: 3.66
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of phosphodiesterase 4
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3ncccc3c2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL88948
- Molecule type: Small molecule
- Molecular weight: 422.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.49
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)NCCC#N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL430828
- Molecule type: Small molecule
- Molecular weight: 270.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.42
- LogP: 0.9
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in chicken embryo chorioallantoic membrane model assessed as inhibition of bFGF/VEGF-induced new vessel growth
- Assay organism: Gallus gallus
- Assay tissue: Chorioallantoic membrane
- Target name: Chorioallantoic membrane
- Target type: TISSUE
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cccc(-c3ccc(OC)cc3OC)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3234923
- Molecule type: Small molecule
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.58
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.7

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## 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: Inhibition of human serum BChE
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL388627
- Molecule type: Small molecule
- Molecular weight: 489.06
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.81
- LogP: 7.04
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- 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; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL224336
- Molecule type: Small molecule
- Molecular weight: 497.69
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.05
- LogP: 5.47
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 10.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat assessed as motor impairment at 30 mg/kg, ip after 1 hr by rotarod paradigm test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
- Properties:
- ChEMBL ID: CHEMBL475022
- Molecule type: Small molecule
- Molecular weight: 356.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.37
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## 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#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC)ncn1-2
- Properties:
- ChEMBL ID: CHEMBL514974
- Molecule type: Small molecule
- Molecular weight: 373.39
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.48
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0