jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Shiga toxin 2
- Target type: PROTEIN COMPLEX
- Target organism: Escherichia coli O157:H7

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccc(Cl)c1)N[C@@H]1CCNC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3486472
- Molecule type: Small molecule
- Molecular weight: 268.74
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 0.72
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21349.89; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2nn(C)c(Cl)c2CN2Cc3ccccc3C(O)C2)no1
- Properties:
- ChEMBL ID: CHEMBL3486162
- Molecule type: Small molecule
- Molecular weight: 358.83
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.32
- LogP: 3.09
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C(=O)O[C@]5(CC[C@@H]3[C@@H]12)[C@@]4(C)CC[C@]12O[C@]51[C@@H](C)CC2(C)C
- Properties:
- ChEMBL ID: CHEMBL1782589
- Preferred name: BREYNCEANOTHANOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 468.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 5.52
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: C=C(CC[C@@H](CO)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1782590
- Preferred name: FRUTICOSIDE A
- Molecule type: Small molecule
- Molecular weight: 444.7
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.74
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Endonuclease Inhibition Assay (PA FP Assay): Compounds were dissolved and serially diluted in 100% DMSO then 0.5 μl was transferred to 384-well plates. 50 nM truncated Influenza A/victoria/75 PA(1-209) was prepared in assay buffer (20 mM Tris, pH=7.5, 10 mM MgCl2, 0.01% Tween 20, 100 mM NaCl and 1 mM DTT) and 20 ul was added to each well of assay plate with compounds, centrifuged for 1 min at 1000 rpm and incubated for 30 min at room temperature. 20 μl of 20 nM fluorescein-labeled probe [5-(4-(3-carboxy-3-oxopropanoyl)-4-(4-chlorobenzyl)piperidine-1-carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] in assay buffer was then added, centrifuged for 1 min at 1000 rpm and incubated for 60 min at room temperature.Fluorescence polarization was measured on Perkin Elmer Envision plate reader with excitation at 480 nm and emission at 535 nm and reported in millipolarization units (mP). IC50 values were determined relative to wells containing 125 uM of a compound known to bind to the active site of PA and uninhibited wells containing 1.25% DMSO.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1ccn2c(c1O)-c1ncc(C3CC3)n1C[C@@H]2C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5844770
- Molecular weight: 409.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.05
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4; comment 984126

## Query Molecule B
- Canonical SMILES: COCc1cnc2n1C[C@H](C(c1ccccc1)c1ccccc1)n1ccc(=O)c(O)c1-2
- Properties:
- ChEMBL ID: CHEMBL5893215
- Molecular weight: 413.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.28
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of protein synthesis in vancomycin B-resistant Enterococcus faecium SRM1101 assessed as [14C]leucine incorporation measured after 15 mins cultivation
- Assay organism: Enterococcus faecium
- Target name: Enterococcus faecium
- Target type: ORGANISM
- Target organism: Enterococcus faecium

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc(NC(=O)c4ccc(C)c5oc6c(C)c(=O)c(N)c(C(=O)Nc7cccc(CN[C@@]8(C)C[C@H](O[C@H]9[C@H](Oc%10c%11cc%12cc%10Oc%10ccc(cc%10Cl)[C@@H](O)[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]%12C(=O)N[C@H]%10C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c%12cc(O)cc(O)c%12-c%12cc%10ccc%12O)[C@H](O)c%10ccc(c(Cl)c%10)O%11)O[C@H](CO)[C@@H](O)[C@@H]9O)O[C@@H](C)[C@H]8O)c7)c-6nc45)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3347564
- Molecule type: Small molecule
- Molecular weight: 3273.88
- Heavy atoms: 231
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 55
- TPSA: 1145.21
- LogP: 4.71
- Rotatable bonds: 31
- Ring count: 29
- Aromatic rings: 13
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.02

## 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: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc4cccc(NC(=O)c5c6nc7c(C(=O)Nc8cccc(CNC(=O)[C@H]9NC(=O)[C@H]%10NC(=O)[C@H](NC(=O)[C@@H]%11NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c%12ccc(c(Cl)c%12)Oc%12cc%11cc(c%12O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O[C@H]%11C[C@](C)(N)[C@H](O)[C@H](C)O%11)Oc%11ccc(cc%11Cl)[C@H]%10O)c%10ccc(O)c(c%10)-c%10c(O)cc(O)cc%109)c8)ccc(C)c7oc-6c(C)c(=O)c5N)c4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3347563
- Molecule type: Small molecule
- Molecular weight: 3399.1
- Heavy atoms: 240
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 56
- TPSA: 1171.9
- LogP: 4.3
- Rotatable bonds: 34
- Ring count: 29
- Aromatic rings: 13
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC SC5314 infected in mouse assessed as reduction on endothelial fungal infection at 4 mg/kg,ip administrated every 2 days for 14 days by hematoxylin-eosin staining based assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc2ccccc12)NC(Cn1cncn1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5088292
- Molecule type: Unknown
- Molecular weight: 368.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.52

## 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: O=C(/C=C/c1ccc2ccccc2c1)NC(Cn1cncn1)C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5094280
- Molecule type: Unknown
- Molecular weight: 396.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.88
- LogP: 3.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL25230
- Molecule type: Small molecule
- Molecular weight: 435.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.02
- LogP: 4.54
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.91; units nM; pChEMBL 9.04

## Query Molecule B
- Canonical SMILES: C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL102497
- Molecule type: Small molecule
- Molecular weight: 405.59
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 5.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Saccharomyces cerevisiae alpha-glucosidase assessed as decrease in release of p-nitrophenol using pNPG as substrate preincubated for 15 min followed by substrate addition and measured after 5 mins by spectrophotometric method
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc(/C=N/NC(=O)Nc2sc3c(c2C#N)CCCC3)c1C
- Properties:
- ChEMBL ID: CHEMBL5085206
- Molecule type: Unknown
- Molecular weight: 352.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.28
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49210; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(/C=N/NC(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5073010
- Molecule type: Unknown
- Molecular weight: 366.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.28
- LogP: 4.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
- Assay cell type: CHO
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ccc(F)cc4)CCN3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL166321
- Molecule type: Small molecule
- Molecular weight: 358.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL159903
- Molecule type: Small molecule
- Molecular weight: 342.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 41.49
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of splicing in SF3A1 pre-mRNA in human HCT-116 cells assessed as intron 6 retention at 100 to 500 nM incubated for 24 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: SF3A1 pre-mRNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](OC)[C@@H](C)[C@@H]1O[C@H]1[C@@H](O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5410742
- Molecular weight: 566.73
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 135.05
- LogP: 3.65
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.16

## 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: CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@H](OC(C)=O)/C=C/[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5437040
- Molecular weight: 566.73
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 135.05
- LogP: 3.65
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
- Assay organism: Homo sapiens
- Target name: Kinesin-like protein KIF18A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2N2CCC3(CC2)CC3)c1
- Properties:
- ChEMBL ID: CHEMBL5093712
- Molecule type: Unknown
- Molecular weight: 560.74
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.68
- LogP: 3.84
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.45

## 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 IC50; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: CC(C)(CO)Nc1cccc(NC(=O)c2ccc(S(=O)(=O)NC3(C)COC3)cc2N2CCC3(CC2)CC3)c1
- Properties:
- ChEMBL ID: CHEMBL5081032
- Molecule type: Unknown
- Molecular weight: 542.7
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 120
- LogP: 3.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\OCc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5284886
- Molecular weight: 585.87
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.15
- LogP: 8.4
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.15

## 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 133.7; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1
- Properties:
- ChEMBL ID: CHEMBL5265857
- Molecular weight: 552.41
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.04
- LogP: 7.14
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human NCI-H460 cells
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1651649
- Preferred name: RAMNODIGIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 488.67
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 4.51
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.45

## 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: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1651624
- Molecule type: Small molecule
- Molecular weight: 504.66
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.45
- LogP: 3.49
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for its ability to inhibit trypsin.
- Target name: Serine protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@](C)(CC(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL11181
- Molecule type: Small molecule
- Molecular weight: 425.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.11
- LogP: 2.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 860; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL275520
- Molecule type: Small molecule
- Molecular weight: 411.51
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.11
- LogP: 1.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
- Assay organism: Sus scrofa
- Target name: Glycogen synthase kinase 3 beta
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1910194
- Molecule type: Small molecule
- Molecular weight: 365.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 3.4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: Oc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL479170
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.14
- LogP: 4.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.4