jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against alpha-galactosidase in Escherichia coli at 1 mM
- Assay organism: Escherichia coli
- Target name: Alpha-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC(=O)C(C)(O)C1O
- Properties:
- ChEMBL ID: CHEMBL370592
- Molecule type: Small molecule
- Molecular weight: 145.16
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: -1.38
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.39

## 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)[C@@H]1NC(=O)C(C)(O)C1O
- Properties:
- ChEMBL ID: CHEMBL381788
- Molecule type: Small molecule
- Molecular weight: 173.21
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: -0.75
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate after 10 mins by spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL4241370
- Molecule type: Small molecule
- Molecular weight: 413.4
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.53
- LogP: 3.3
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL483254
- Preferred name: PANOBINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 77.15
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL123
- Preferred name: ELLIPTECINE
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.49
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## 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 IC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccc(-n2cc(COc3ccc4ncnc(NCc5ccccc5)c4c3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4743276
- Molecule type: Unknown
- Molecular weight: 453.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.89
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Whole blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)Cc1ccccc1)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3331104
- Molecule type: Small molecule
- Molecular weight: 1086.43
- Heavy atoms: 78
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 278.54
- LogP: 4.25
- Rotatable bonds: 30
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.05

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NC[C@@H](CC(=O)NC[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3331102
- Molecule type: Small molecule
- Molecular weight: 1114.48
- Heavy atoms: 80
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 278.54
- LogP: 4.89
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sphingosine 1-phosphate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)no1
- Properties:
- ChEMBL ID: CHEMBL1362307
- Molecule type: Small molecule
- Molecular weight: 319.28
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 106.19
- LogP: 1.17
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## 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 EC50; relation =; value 4430; units nM; pChEMBL 5.35; comment Active

## Query Molecule B
- Canonical SMILES: C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)c(C#N)c3)c2C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL1910675
- Molecule type: Small molecule
- Molecular weight: 368.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.39
- LogP: 3.64
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
- Assay organism: Homo sapiens
- Target name: C-X-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(O)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
- Properties:
- ChEMBL ID: CHEMBL3342318
- Molecule type: Small molecule
- Molecular weight: 380.23
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 102.68
- LogP: 2.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 105; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2-c2nn[nH]n2)nc1
- Properties:
- ChEMBL ID: CHEMBL3342312
- Molecule type: Small molecule
- Molecular weight: 406.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.45
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in dichloromethane at 10 mg
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2ccccc2C(=O)OC2CC(C)CCC2C(C)C)c1C
- Properties:
- ChEMBL ID: CHEMBL2282924
- Preferred name: Mefenamic acid-menthol
- Molecule type: Small molecule
- Molecular weight: 379.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 6.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.59

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text soluble

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(C)C)c(OC(=O)c2ccccc2Nc2cccc(C)c2C)c1
- Properties:
- ChEMBL ID: CHEMBL2282923
- Molecule type: Small molecule
- Molecular weight: 373.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 6.7
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human A549 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2nnc(-c3cccnc3Nc3ccc(F)cc3)o2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3220983
- Molecule type: Small molecule
- Molecular weight: 437.43
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 103.56
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## 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 GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(Nc2nnc(-c3cccnc3Nc3ccc(F)cc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3220982
- Molecule type: Small molecule
- Molecular weight: 392.35
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.01
- LogP: 4.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GLS1 in human HCT-116 cells assessed as reduction in basal oxygen consumption rate at 1 uM measured after 12 hrs by seahorse XFe analyzer method
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Glutaminase kidney isoform, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)c4nccn4Cc4ccc(C(F)(F)F)cc4)s3)CC2)s1
- Properties:
- ChEMBL ID: CHEMBL5194638
- Molecular weight: 668.73
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 142.85
- LogP: 5.17
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.18

## 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: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
- Properties:
- ChEMBL ID: CHEMBL3639788
- Preferred name: TELAGLENASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 571.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 131.88
- LogP: 4.55
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Chikungunya virus LR2006-OPY1 infected in BHK21 cells after 48 hrs by luciferase reporter gene assay
- Assay organism: Chikungunya virus
- Target name: Chikungunya virus
- Target type: ORGANISM
- Target organism: Chikungunya virus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@]4(O)[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
- Properties:
- ChEMBL ID: CHEMBL4082099
- Molecule type: Small molecule
- Molecular weight: 891.11
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 190.29
- LogP: 4.92
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL7301
- Preferred name: FENRETINIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 391.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 6.86
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pig kidney cytosolic leucine aminopeptidase
- Assay organism: Sus scrofa
- Target name: Cytosol aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL254284
- Molecule type: Small molecule
- Molecular weight: 361.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 3.12
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL327844
- Molecule type: Small molecule
- Molecular weight: 361.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 3.12
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Ryanodine receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2.Cl
- Properties:
- ChEMBL ID: CHEMBL2440857
- Molecule type: Small molecule
- Molecular weight: 461.07
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 4.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.61

## 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
- type Activity; comment Active
- type Activity; comment Active
- 4 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=Nc1cc(I)cc(CN2C(=O)CN(/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL109608
- Molecule type: Small molecule
- Molecular weight: 571.29
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 158.02
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Assay: Recombinant human IDO1 (rhIDO1) was expressed and purified from cultures of EC538 strain of E. coli transformed with pREP4 and pQE9-IDO plasmid. Reaction mixes were set up in 384-well microplates containing 50 mM phosphate buffer, 10 mM ascorbic, 10 μM methylene blue, 100 μg/mL catalase, 80 μM TRP, 0.01% Tween 20 (v/v) mixed with rhIDO1 (15 μL) at a final concentration of 9 nM in a total volume of 30 μL assay medium. The plates were incubated at 37° C. for 30 min, and the enzymatic reaction was terminated by adding piperidine (200 mM) and heated at 65° C. for 20 min. Fluorescence intensity was read at λex 400 nm and λem 500 nm. Test compounds were dissolved in 100% DMSO and pre-diluted in assay medium prior to adding rhIDO1.
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ccc2c(N)noc2n1
- Properties:
- ChEMBL ID: CHEMBL6047437
- Molecular weight: 181.22
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.94
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55000; units nM; pChEMBL 4.26; comment 992659

## Query Molecule B
- Canonical SMILES: Cc1nc2onc(N)c2c(C)c1C
- Properties:
- ChEMBL ID: CHEMBL6003589
- Molecular weight: 177.21
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.94
- LogP: 1.73
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant RIPK2 (unknown origin) expressed in insect cells using RBER-CHKtide as substrate assessed as inhibition of tyrosine autophosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins
- Assay organism: Homo sapiens
- Assay cell type: Insect cell
- Target name: Receptor-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc2cc(n1)NCCOCCNc1ccn3ncc-2c3n1
- Properties:
- ChEMBL ID: CHEMBL5402906
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.37
- LogP: 1.65
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.1; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: Clc1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCO2
- Properties:
- ChEMBL ID: CHEMBL4531690
- Molecule type: Unknown
- Molecular weight: 330.78
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.68
- LogP: 2.87
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PTP4A3
- Assay organism: Homo sapiens
- Target name: Protein tyrosine phosphatase type IVA 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NCCCCOc1ccc(-c2cc3c(s2)C(=O)C(=O)NC3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4856668
- Molecule type: Unknown
- Molecular weight: 520.65
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.57
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6590; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: N=C1C(=O)NC(=O)c2cc(-c3ccc(OCCCCNC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)sc21
- Properties:
- ChEMBL ID: CHEMBL4852178
- Molecule type: Unknown
- Molecular weight: 519.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.35
- LogP: 4.93
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.94