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: Inhibition of CK2alpha in human PLC1 cells using (Arg)3(Glu)3Thr(Glu)3 as substrate after 24 hrs in presence of [32P]gammaGTP
- Assay organism: Homo sapiens
- Target name: Casein kinase II subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL376505
- Molecule type: Small molecule
- Molecular weight: 476.79
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 4.68
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: Brc1c(Br)c(Br)c2[nH]nnc2c1Br
- Properties:
- ChEMBL ID: CHEMBL177820
- Preferred name: TETRABROMOBENZOTRIAZOLE
- Molecule type: Small molecule
- Molecular weight: 434.71
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 4.01
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Fibroblast
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL1223852
- Molecule type: Small molecule
- Molecular weight: 446.72
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 7.76
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL252556
- Preferred name: IDEBENONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 338.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.46
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans MTCC 3017 after 24 hr by microtiter broth dilution method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2298074
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.55
- LogP: 5.75
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2298075
- Molecule type: Small molecule
- Molecular weight: 338.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.55
- LogP: 4.97
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RSK2 (unknown origin) assessed as phosphorylation by Western lightning enhanced chemiluminescent reagent/HRP activity assay
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase alpha-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@H](O)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](C)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3356434
- Molecule type: Small molecule
- Molecular weight: 516.46
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 182.19
- LogP: 1.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## 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: CC(=O)O[C@@H]1[C@H](O)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)CC[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3356442
- Molecule type: Small molecule
- Molecular weight: 500.46
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 172.96
- LogP: 2.34
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human CYP2D6 assessed as fluorescent metabolites by CYP450 inhibition assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nn(C)cc1C(=O)N[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
- Properties:
- ChEMBL ID: CHEMBL5409094
- Molecular weight: 736.33
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 124.35
- LogP: 6.15
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.32

## 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: CO[C@]1(CN2CCN3CCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
- Properties:
- ChEMBL ID: CHEMBL4650225
- Preferred name: MURIZATOCLAX
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 765.46
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 91.42
- LogP: 6.44
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability of the compound after 48 hrs
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CCN(C)CC4)cc3C2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL1214746
- Molecule type: Small molecule
- Molecular weight: 410.51
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 84.24
- LogP: 3.29
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL1214827
- Preferred name: ONALESPIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 409.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.25
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Eu-DTPA from human TLR2 expressed in SU.86.86 cells after 1 hr
- Assay organism: Homo sapiens
- Assay cell type: SU.86.86
- Target name: Toll-like receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCS)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2179402
- Molecule type: Small molecule
- Molecular weight: 1540.09
- Heavy atoms: 105
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 23
- TPSA: 393.46
- LogP: 6.18
- Rotatable bonds: 80
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCSC1CC(=O)N(CCNC(=O)CCCCCN2\C(=C/C=C/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)[O-])cc4C3)Cc3cc(S(=O)(=O)O)ccc32)C1=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL3350702
- Molecule type: Small molecule
- Molecular weight: 2262.93
- Heavy atoms: 155
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 32
- TPSA: 577.76
- LogP: 9.36
- Rotatable bonds: 97
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)CCC1
- Properties:
- ChEMBL ID: CHEMBL4081661
- Molecule type: Small molecule
- Molecular weight: 595.6
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.51
- LogP: 5.68
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CC1(C(=O)N2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
- Properties:
- ChEMBL ID: CHEMBL4104254
- Molecule type: Small molecule
- Molecular weight: 565.56
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 127.74
- LogP: 4
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NFATC activity in human CD4+ T cells assessed as reduction of IFN gamma secretion preincubated for 2 hrs followed by anti-CD3/CD28 stimulation and measured after 48 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: CD4+ve Th
- Target name: Nuclear factor of activated T-cells, cytoplasmic 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)NCc1cccc(NC(=O)c2csc3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL5181607
- Molecular weight: 360.46
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.27
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## 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: Cc1ccc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)s1
- Properties:
- ChEMBL ID: CHEMBL5174163
- Molecular weight: 498.41
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.37
- LogP: 4.53
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole
- Assay organism: Raphanus sativus
- Target name: Radish
- Target type: ORGANISM
- Target organism: Raphanus sativus

## Reference Molecule A
- Canonical SMILES: CCCC(=O)O[C@@H]1C[C@@]2(C(C)C)CC[C@@]1(C)O2
- Properties:
- ChEMBL ID: CHEMBL2229605
- Preferred name: 2-exo-butoxy-1,4-cineole
- Molecule type: Small molecule
- Molecular weight: 240.34
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.71

## 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: CC(C)(C)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1232385
- Preferred name: T-BUTYLACETIC ACID
- Molecule type: Small molecule
- Molecular weight: 116.16
- Heavy atoms: 8
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 1.51
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/mallard/Hokkaido/24/2009(H5N1)) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
- Assay organism: Influenza A virus (A/mallard/Hokkaido/24/2009(H5N1))
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C2CC2)OC(C(=O)O)=C[C@@H]1NC(=N)N.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3818654
- Molecule type: Small molecule
- Molecular weight: 513.43
- Heavy atoms: 35
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 244.39
- LogP: -2.41
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.96; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CCC(CC)OC[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3818159
- Molecule type: Small molecule
- Molecular weight: 396.38
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 179.41
- LogP: 0.13
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)[C@H]1C[C@@H](C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL380691
- Molecule type: Small molecule
- Molecular weight: 498.12
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 54.26
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 114; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL438596
- Molecule type: Protein
- Molecular weight: 1289.46
- Heavy atoms: 93
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 16
- TPSA: 472
- LogP: -2.91
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its specificity against alpha-chymotrypsin
- Target name: Chymotrypsinogen A
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: OB(O)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL143399
- Molecule type: Small molecule
- Molecular weight: 161.95
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 0.11
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: OB(O)c1cc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL34964
- Molecule type: Small molecule
- Molecular weight: 178.02
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 0.58
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-Blue hTLR7
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5542316
- Molecular weight: 388.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.03
- LogP: 4.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 328; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CC1CCOC1
- Properties:
- ChEMBL ID: CHEMBL5560289
- Molecular weight: 326.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.19
- LogP: 2.74
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.21