jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: GTPgS Binding Assay: The composition of the assay mixtures [in a final volume of 200 μL in 96-well U-bottom plates (Greiner) was as follows: 50 mM Tris-HCl buffer, pH 7.7, 10 mM MgCl2, 0.2 mM EGTA, 2 mM CaCl2, 100 mM NaCl, 20 M guanosine 5′-diphosphate (Sigma), 0.3 nM [35S]GTPgS (1250 Ci/mmol (PerkinElmer)), and the test compounds at increasing concentrations (from 10 nM up to 10 M), 10 g of rat cortical membranes, and a concentration of 1 M GABA, that has been observed in previous experiments to correspond to the EC25, a concentration that gives 25% of the maximal response of GABA. The samples were incubated at room temperature for 60 minutes on a shaker. The incubation was stopped by rapid vacuum filtration over glass-fiber filter plates (UniFilter-96 well, GF/B membrane plates, PerkinElmer) using a 96-well plate harvester (TOMTEK© Harvester). The UniFilter plate was washed five times with ice-cold wash buffer (50 mM Tris-HCl buffer, pH 7.7, 10 mM MgCl2, and 100 mM NaCl. After filtration the plate was dried for 90 minutes at 55° C. The plates were closed on the bottom with black sealing membranes, and liquid scintillation cocktail (35 μL, Betaplate Scint, PerkinElmer) was added to each well. After sealing the top of the plate, an additional incubation step of 90 minutes at room temperature followed before measuring the plate. The amount of membrane-bound [35S]GTPgS was measured using a 96-well plate reader (Microbeta®, PerkinElmer). Nonspecific binding was measured in the presence of unlabeled 10 μM of GTPgS (Millipore) and without GABA. Basal binding was measured in the absence of 1 μM GABA, and maximal binding was measured in the presence of GABA using 1 mM GABA concentrations.
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(NCC2CC(F)(F)C2)n2nc(C(C)c3ccc(C(F)(F)F)cc3)cc2n1
- Properties:
- ChEMBL ID: CHEMBL6027494
- Molecular weight: 424.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.22
- LogP: 5.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 593; units nM; pChEMBL 6.23; comment 712636

## Query Molecule B
- Canonical SMILES: Cc1cc(N2CCCC2)n2nc(Cc3ccc(Cl)cc3)cc2n1
- Properties:
- ChEMBL ID: CHEMBL6056392
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.43
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell proliferation of human A673 cells incubated for 72 hrs by CyQUANT assay
- Assay organism: Homo sapiens
- Assay cell type: A673
- Target name: A673
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL4797765
- Molecule type: Unknown
- Molecular weight: 418.42
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.73
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: Clc1cnc(N[C@H]2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4777895
- Molecule type: Unknown
- Molecular weight: 353.86
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.84
- LogP: 3.78
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
- Assay organism: Homo sapiens
- Target name: Leucine-rich repeat serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(OC)n1
- Properties:
- ChEMBL ID: CHEMBL2178142
- Molecule type: Small molecule
- Molecular weight: 378.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.81
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10.4; units nM; pChEMBL 7.98; comment 260241

## Query Molecule B
- Canonical SMILES: CNc1nc(Nc2ccc(C(=O)NC3CC(F)(F)C3)cc2OC)ncc1C#N
- Properties:
- ChEMBL ID: CHEMBL3641864
- Molecule type: Small molecule
- Molecular weight: 388.38
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.96
- LogP: 2.67
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE1
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL377625
- Molecule type: Small molecule
- Molecular weight: 596.73
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 127.84
- LogP: 3.17
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- 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; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(=O)(=O)N(C)C)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL376277
- Molecule type: Small molecule
- Molecular weight: 607.78
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 131.08
- LogP: 2.87
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Rift Valley fever virus infected in African green monkey Vero 76 cells
- Assay organism: Rift Valley fever virus
- Assay cell type: Vero 76
- Target name: Rift Valley fever virus
- Target type: ORGANISM
- Target organism: Rift Valley fever virus

## Reference Molecule A
- Canonical SMILES: Nc1nccc2c1ncn2[C@H]1C(F)=C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4864364
- Molecule type: Unknown
- Molecular weight: 250.23
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: 0.14
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## 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: Nc1ncc(Br)c2c1ncn2[C@H]1C(F)=C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4873981
- Molecule type: Unknown
- Molecular weight: 329.13
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: 0.91
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kcat
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL158
- Preferred name: AZTREONAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 201.58
- LogP: -1.17
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## 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 Kcat; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CBr)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1212980
- Molecule type: Small molecule
- Molecular weight: 330.14
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [Phe13, [125I]Tyr19]-MCH from human MCHR1 E4Q/A5T double mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3589143
- Molecule type: Small molecule
- Molecular weight: 440.89
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.71
- LogP: 3.24
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 112; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)cc3C2=O)ccc1OCC(C)O
- Properties:
- ChEMBL ID: CHEMBL3589139
- Molecule type: Small molecule
- Molecular weight: 413.86
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.82
- LogP: 3.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant HCV genotype 2a NS3/4A protease using Ac-DE-Dap(QXL520)-EE-Abu-Psi-[COO]AS-C(5-FAMsp)-NH2 as substrate preincubated up to 10 mins followed by substrate addition and measured for 10 mins by fluorescence-based microplate reader analysis
- Assay organism: Hepatitis C virus subtype 2a
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(Cl)ccc(Cl)c3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4517125
- Molecule type: Unknown
- Molecular weight: 492.41
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.16
- LogP: 5.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4446844
- Molecule type: Unknown
- Molecular weight: 471.99
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.16
- LogP: 5.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SIRT2 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction at 256 uM
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4280942
- Molecule type: Small molecule
- Molecular weight: 471.58
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.76
- LogP: 3.87
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.26

## 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: O=C(O)CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4287527
- Molecule type: Small molecule
- Molecular weight: 457.55
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.76
- LogP: 3.48
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## 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: Inhibition of human NOD1 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity measured as residual activity at 25 uM preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay relative to control
- Assay organism: Homo sapiens
- Target name: Nucleotide-binding oligomerization domain-containing protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N=C1Cc2ccccc2N1Cc1ccc(C2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4564009
- Molecule type: Unknown
- Molecular weight: 298.82
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 27.09
- LogP: 4.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.89

## 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)c1ccc(CN2C(=N)Cc3ccccc32)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4455380
- Molecule type: Unknown
- Molecular weight: 300.83
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 27.09
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPDPE from human delta opiod receptor
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
- Properties:
- ChEMBL ID: CHEMBL3616882
- Molecule type: Small molecule
- Molecular weight: 1814.11
- Heavy atoms: 129
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 23
- TPSA: 681.95
- LogP: -5.11
- Rotatable bonds: 45
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91.2; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
- Properties:
- ChEMBL ID: CHEMBL3616884
- Molecule type: Small molecule
- Molecular weight: 1829.13
- Heavy atoms: 130
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 24
- TPSA: 707.97
- LogP: -6.17
- Rotatable bonds: 45
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of intralysosomal cystine in cystinotic human fibroblasts at 50 uM after 24 hrs by Bradford method relative to control
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: Fibroblast
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: Cl.Cl.NCCSSCCNC(=O)CCCC(=O)NCCSSCCNC(=O)CCCC(=O)NCCSSCCN
- Properties:
- ChEMBL ID: CHEMBL3216486
- Molecule type: Small molecule
- Molecular weight: 721.96
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 168.44
- LogP: 2.7
- Rotatable bonds: 27
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cl.Cl.N[C@@H](Cc1ccccc1)C(=O)NCCSSCCNC(=O)CCCC(=O)NCCSSCCNC(=O)CCCC(=O)NCCSSCCNC(=O)[C@@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3215832
- Molecule type: Small molecule
- Molecular weight: 1016.31
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 226.64
- LogP: 4.15
- Rotatable bonds: 35
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MSP1 expressed in Escherichia coli
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCCCC2)c2cccn2n1
- Properties:
- ChEMBL ID: CHEMBL5590883
- Molecular weight: 432.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.19
- LogP: 4.41
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: CCOc1cc(-c2nncn2C)ccc1Nc1ncc2ccc(C3=CCOCC3)n2n1
- Properties:
- ChEMBL ID: CHEMBL5597621
- Molecular weight: 417.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.39
- LogP: 3.47
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Jak3
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
- Properties:
- ChEMBL ID: CHEMBL385937
- Molecule type: Small molecule
- Molecular weight: 422.41
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 5.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: COc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C
- Properties:
- ChEMBL ID: CHEMBL257858
- Molecule type: Small molecule
- Molecular weight: 637.64
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 111.72
- LogP: 5.95
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.48