jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of pig heart Succinate-ubiquinone oxidoreductase assessed as decrease of 2,6-dichlorophenolindophenol at 20 uM by spectrophotometer
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccc(Br)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1812192
- Molecule type: Small molecule
- Molecular weight: 453.29
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 5.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1812200
- Molecule type: Small molecule
- Molecular weight: 374.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C/C(=O)c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3613691
- Molecule type: Small molecule
- Molecular weight: 470.96
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.32
- LogP: 5.69
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5283; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5cc(C)ccc5nc4s3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4447196
- Molecule type: Unknown
- Molecular weight: 508.6
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.52
- LogP: 6.92
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B in MT4 cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@H]1C=C[C@@H](N2C=NC3C(N)=NC=NC32)C1)Oc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL384272
- Molecule type: Small molecule
- Molecular weight: 542.46
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 140.2
- LogP: 2.74
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.28

## 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 EC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H](CCSC)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL386830
- Molecule type: Small molecule
- Molecular weight: 532.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 143.48
- LogP: 3.61
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cyclin-dependent kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL1230607
- Preferred name: PHA-793887
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 361.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.33
- LogP: 2.31
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 218; units nM; pChEMBL 6.66; comment Active

## Query Molecule B
- Canonical SMILES: COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3545083
- Preferred name: RGB-286638
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 545.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 115.06
- LogP: 2.42
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
- Target name: Interleukin-1 receptor-associated kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cn3c(-c4cccc(NC5CCNC5)n4)cnc3cc2CO)cn1
- Properties:
- ChEMBL ID: CHEMBL5927784
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.3
- LogP: 2.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22.6; units nM; pChEMBL 7.65; comment 1236847

## Query Molecule B
- Canonical SMILES: CN[C@@H]1CC2OC([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL3683258
- Molecule type: Small molecule
- Molecular weight: 452.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.18
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Salmonella Typhimurium up to 100 ug/ml after 16 to 20 hrs by broth microdilution method
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=NC(CI)c1cn(COCCO)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL134162
- Molecule type: Small molecule
- Molecular weight: 381.13
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: 0.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.18

## 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: CCCCCCCCC#Cc1cn(COC(CO)CO)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL241850
- Molecule type: Small molecule
- Molecular weight: 352.43
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: 0.97
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AChE (unknown origin) by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)/C(=N\NC(=O)c1ccccc1OC(C)=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL5289604
- Molecular weight: 555.68
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.46
- LogP: 5.24
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)/C(=N\NC(=O)CNC(=O)C(C)c1ccc(CC(C)C)cc1)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL5288840
- Molecular weight: 638.85
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.26
- LogP: 6.12
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of gamma secretase-mediated amyloid beta (1 to 42) production expressed in HEK293 cells overexpressing APP Swedish mutant after 5 hrs by immunoassay
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(C#N)cc2-3)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL1951982
- Molecule type: Small molecule
- Molecular weight: 452.49
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 81.55
- LogP: 5.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 172; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nnc3n([C@@H](C)c4cc(F)cc(F)c4)cccc2-3)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL1951806
- Molecule type: Small molecule
- Molecular weight: 445.47
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.76
- LogP: 5.44
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C1CC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
- Properties:
- ChEMBL ID: CHEMBL2403682
- Molecule type: Small molecule
- Molecular weight: 308.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.2
- LogP: 2.84
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1
- Properties:
- ChEMBL ID: CHEMBL2403680
- Molecule type: Small molecule
- Molecular weight: 282.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.2
- LogP: 2.45
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for binding affinity against delta opioid receptor by displacing [3H]- DSLET radioligand from rat brain membrane preparations
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL567175
- Preferred name: NALTRINDOLE
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.18; units nM; pChEMBL 9.74

## Query Molecule B
- Canonical SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL31421
- Molecule type: Protein
- Molecular weight: 645.8
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 199.95
- LogP: 1.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
- Assay organism: Homo sapiens
- Target name: Myeloperoxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(C2CCNCC3(CCCC3)COc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL4848170
- Molecule type: Unknown
- Molecular weight: 458.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.56
- LogP: 3.24
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.4

## 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: Nc1cc(Cc2ccn(Cc3ccccc3)n2)c2nn[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL4846080
- Molecule type: Unknown
- Molecular weight: 305.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.3
- LogP: 1.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc(-n3ccnc3)cc2)Cc2cc3c(cc21)OCO3
- Properties:
- ChEMBL ID: CHEMBL5284862
- Molecular weight: 330.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 3.42
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71140; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2ccc(-n3cncn3)cc2)Cc2cc3c(cc21)OCO3
- Properties:
- ChEMBL ID: CHEMBL5278689
- Molecular weight: 331.33
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.24
- LogP: 2.82
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Angiogenesis activity in HUVEC cells assessed as increase in tube formation at 1.8 uM measured after 8 hrs by inverted microscopy
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C(=C/c1ccccc1)C[N+](=O)[O-])c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5077804
- Molecule type: Unknown
- Molecular weight: 267.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 60.21
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.36

## 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: C/C(=C\c1ccccc1)C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5083193
- Molecule type: Unknown
- Molecular weight: 222.29
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.97
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of XBP1 promoter DNA activation in rat IEC-6 cells after 48 hrs by dual luciferase reporter gene assay
- Assay organism: Rattus norvegicus
- Assay cell type: IEC-6
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1c(C=O)c3ccc(OC)c(OC)c3c(=O)n1CC2
- Properties:
- ChEMBL ID: CHEMBL4229136
- Molecule type: Small molecule
- Molecular weight: 395.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.99
- LogP: 3.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 135; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: CCCCCNC(=O)c1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2
- Properties:
- ChEMBL ID: CHEMBL4226681
- Molecule type: Small molecule
- Molecular weight: 480.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.02
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant Nav1.6 C-terminal domain expressed in Escherichia coli BL21 assessed as dissociation constant by SPR analysis
- Assay organism: Homo sapiens
- Target name: Sodium channel protein type 8 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4758370
- Molecule type: Unknown
- Molecular weight: 688.91
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 160.21
- LogP: 3.65
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.23

## 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 Kd; relation =; value 16430; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CCCOC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4745065
- Molecule type: Unknown
- Molecular weight: 716.96
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 160.21
- LogP: 4.43
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.04