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: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3C[C@H]4CC[C@@H]3C4)ncnc21
- Properties:
- ChEMBL ID: CHEMBL4562258
- Molecule type: Unknown
- Molecular weight: 379.85
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.32
- LogP: 1.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1290; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4522864
- Molecule type: Unknown
- Molecular weight: 452.39
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.09
- LogP: 3.38
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4873381
- Molecule type: Unknown
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.89
- LogP: 3.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.66

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 217; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: COc1cccc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL4877688
- Molecule type: Unknown
- Molecular weight: 360.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.66
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro binding affinity to amyloid beta plaques in human AD brain at 148 nBq after 1 hr incubation at room temperature by autoradiography analysis
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(-c2nnc(-c3ccc([125I])cc3)o2)cn1
- Properties:
- ChEMBL ID: CHEMBL3134119
- Molecule type: Small molecule
- Molecular weight: 390.2
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.05
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.64

## 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: CN(C)c1ccc(-c2nnc(-c3cccc([125I])c3)o2)cn1
- Properties:
- ChEMBL ID: CHEMBL3134118
- Molecule type: Small molecule
- Molecular weight: 390.2
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.05
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Mushroom tyrosinase
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: CC1=C2C/C=C(\C)CC/C=C(\C)C[C@@H]2OC1=O
- Properties:
- ChEMBL ID: CHEMBL450885
- Preferred name: GLECHOMANOLIDE
- Molecule type: Small molecule
- Molecular weight: 232.32
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.69
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.47

## 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: C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL486961
- Preferred name: ATRACTYLENOLIDE III
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE1 activity
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL201049
- Molecule type: Small molecule
- Molecular weight: 533.69
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.74
- LogP: 3.6
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CN(c1cc(/C=C/C2CC2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL370801
- Molecule type: Small molecule
- Molecular weight: 497.66
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.74
- LogP: 2.96
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in HRMEC assessed as inhibition of VEGF-induced cell migration under hypoxic condition at 100 nM after 4 hrs by hematoxylin and eosin staining-based phase-contrast microscopy
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL2103879
- Preferred name: GANETESPIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.07
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc2nccc(C(OC(=O)C3CC3)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3985777
- Molecule type: Small molecule
- Molecular weight: 475.54
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 76.11
- LogP: 5.49
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## 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 Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase activity by an active compound as described herein is determined at the Km for ATP using a microfluidic capillary electrophoresis (MCE) assay in which phosphorylated and unphosphorylated substrate peptides were separated and analyzed using a LabChip EZ Reader.Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μl, of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 mM incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor TYRO3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNc1ncc2c(-c3ccc(S(=O)(=O)C4CCCC4)cc3)cn(C3CCC(O)CC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5841713
- Molecular weight: 496.68
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.11
- LogP: 5.5
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34; units nM; pChEMBL 7.47; comment 801582

## Query Molecule B
- Canonical SMILES: CCCCNc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn(C3CCC(O)CC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5829651
- Molecular weight: 461.65
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 75
- LogP: 6.53
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Enzymatic Assay: The assay principle is well known and all necessary reagents like enzymes, substrates, developer and reference compounds are commercially available. Stock solutions (10 mM in DMSO) of compounds were serially diluted 1:3 in 11 concentrations with a top concentration of 200 μM for HDAC1,2,3 and 2 μM for HDAC6 and HDAC8. The enzymatic reactions were conducted in a mixture containing assay buffer, bovine serum albumin, HDAC substrate, and a test compound. After enzymatic reaction, developer was added and after an additional incubation time, fluorescence intensity was measured at an excitation wavelength of 360 nm and an emission wavelength of 460 nm. All experiments were performed in duplicate.
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1cc2ccc(C(=O)NO)cc2o1
- Properties:
- ChEMBL ID: CHEMBL5760657
- Molecular weight: 262.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.71
- LogP: 2.39
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19000; units nM; pChEMBL 4.72; comment 902871

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(-c2cc3cc(C(=O)NO)cnc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL5924373
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.36
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@H](C)OC(=O)N(C)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3273000
- Molecule type: Small molecule
- Molecular weight: 232.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 0.06
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.55

## 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: CCC[C@H]1C(=O)N(C(CCC(=O)OC)Sc2ccc(F)cc2)S(=O)(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL512820
- Molecule type: Small molecule
- Molecular weight: 418.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.99
- LogP: 2.38
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PRKAR2A incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: cAMP-dependent protein kinase type II-alpha regulatory subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 324.66; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [20-3H]phorbol-12,13-dibutyrate (PDBU) binding to protein kinase-C (PKC alpha, beta and gamma) from mouse brain
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC[C@H]1C(=O)O[C@@H](CO)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL12452
- Molecule type: Small molecule
- Molecular weight: 342.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.76
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL13259
- Molecule type: Small molecule
- Molecular weight: 344.49
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.15
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to FGF-1 (unknown origin) at 800 nM by SPR assay
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](OCCCCCCN=[N+]=[N-])[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4447454
- Molecule type: Unknown
- Molecular weight: 1061.95
- Heavy atoms: 70
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 26
- TPSA: 524.21
- LogP: -6.73
- Rotatable bonds: 24
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.01

## 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(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@H](COS(=O)(=O)O)[C@H]3OS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4552855
- Molecule type: Unknown
- Molecular weight: 1222.08
- Heavy atoms: 78
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 30
- TPSA: 610.95
- LogP: -7.07
- Rotatable bonds: 28
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
- Assay cell type: CHO
- Target name: Substance-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)C[C@H]1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL77023
- Molecule type: Small molecule
- Molecular weight: 713.53
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.55
- LogP: 6.39
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL76580
- Molecule type: Small molecule
- Molecular weight: 734.56
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.58
- LogP: 7.74
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human TRPML1deltaNC-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mucolipin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4855589
- Molecule type: Unknown
- Molecular weight: 428.6
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4877013
- Molecule type: Unknown
- Molecular weight: 429.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 3.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0