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 [3H]-N-(1S,2R)-1-benzyl-3-cyclopropylamino-2-hydroxy-propyl)-5-(methanesulfonyl-methyl-amino)-N-((R)-1-phenyl-ethyl)-isophthalamide) from human BACE1 expressed in HEK293 cells incubated for 1 hr by SPA-based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(F)c([C@]34COC[C@@]3(F)C[C@](C)(F)C(N)=N4)c2)nc1
- Properties:
- ChEMBL ID: CHEMBL4531279
- Molecule type: Unknown
- Molecular weight: 434.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.83
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.77

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3927068
- Molecule type: Small molecule
- Molecular weight: 433.41
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.16
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-HT reuptake in rat cerebrospinal fluid (CSF) was measured
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebrospinal fluid
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Fc1ccc2c(/C=C/c3ccncc3)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL435072
- Molecule type: Small molecule
- Molecular weight: 238.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 3.87
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: C(=C\c1c[nH]c2ccccc12)/c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL166509
- Molecule type: Small molecule
- Molecular weight: 220.27
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity in icv dosed Swiss albino CD1 mouse assessed as inhibition of jumping by hot plate test in presence of MOR antagonist beta-funaltrexamine
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
- Properties:
- ChEMBL ID: CHEMBL505175
- Molecule type: Small molecule
- Molecular weight: 613.76
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 2.06
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL505420
- Molecule type: Small molecule
- Molecular weight: 585.71
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 1.44
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4779451
- Molecule type: Unknown
- Molecular weight: 463.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.06
- LogP: 3.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 29.5; units nM; pChEMBL 7.53

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1)C(=O)NC1(C#N)CC1
- Properties:
- ChEMBL ID: CHEMBL4790787
- Molecule type: Unknown
- Molecular weight: 429.52
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.06
- LogP: 3.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3764707
- Molecule type: Small molecule
- Molecular weight: 306.35
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 127.31
- LogP: 1.56
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15.7; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3765409
- Molecule type: Small molecule
- Molecular weight: 465.45
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 173.86
- LogP: 2.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cKIT (unknown origin)
- Assay organism: Homo sapiens
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CCNC[C@@H]5F)c4n3)cnc2c1
- Properties:
- ChEMBL ID: CHEMBL3109338
- Molecule type: Small molecule
- Molecular weight: 436.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.91
- LogP: 3.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 491; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1
- Properties:
- ChEMBL ID: CHEMBL3109337
- Molecule type: Small molecule
- Molecular weight: 436.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.91
- LogP: 3.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged SIRT2 (unknown origin) by HPLC assay
- 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: N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12
- Properties:
- ChEMBL ID: CHEMBL224864
- Molecule type: Small molecule
- Molecular weight: 434.28
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.92
- LogP: 6.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## 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

## Query Molecule B
- Canonical SMILES: CC(=O)NCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCNC(C)=O)NC(C)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1814815
- Molecule type: Protein
- Molecular weight: 557.72
- Heavy atoms: 38
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 200.62
- LogP: -1.11
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Glutamate, Kainate radioligand binding (ligand: [3H] Kainic acid)
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL471
- Preferred name: SOTALOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 272.37
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.43
- LogP: 1.09
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 infected in human MT-4 cells assessed as inhibition of viral-induced cytopathogenicity after 4 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2012670
- Molecule type: Small molecule
- Molecular weight: 275.27
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.95
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9.8; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: C#C[C@]1(CO)S[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2012669
- Molecule type: Small molecule
- Molecular weight: 307.34
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.05
- LogP: -0.94
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cyclin-dependent kinase 19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4445812
- Molecule type: Unknown
- Molecular weight: 442.33
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 6.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 8020; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4878072
- Molecule type: Unknown
- Molecular weight: 449.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.26
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Alpha-1 adrenergic receptor agonist activity in rat anococcygeus assay
- Assay organism: Rattus norvegicus
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC1(C2=NCCN2)Cc2ccccc2O1.Cl
- Properties:
- ChEMBL ID: CHEMBL554430
- Molecule type: Small molecule
- Molecular weight: 266.77
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 407.38; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: CCC1(C2=NCCN2)Cc2ccccc2O1.Cl
- Properties:
- ChEMBL ID: CHEMBL539313
- Preferred name: EFAROXAN HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 252.75
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
- Assay organism: Homo sapiens
- Target name: C5a anaphylatoxin chemotactic receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL408796
- Molecule type: Protein
- Molecular weight: 1153.39
- Heavy atoms: 82
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 15
- TPSA: 456.1
- LogP: -2.47
- Rotatable bonds: 38
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL406011
- Molecule type: Protein
- Molecular weight: 1244.44
- Heavy atoms: 87
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 536.49
- LogP: -4.7
- Rotatable bonds: 42
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: S1P1 Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1×109 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), pH 7.5, 50 mM NaCl, 2 mM EDTA (Ethylenediaminetetraacetic acid) and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 g) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at −80° C. after protein concentration determination. Membranes (2 μg/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, Perkin elmer or American Radiolabeled Chemicals) diluted in assay buffer (50 mM HEPES, pH7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid free BSA (bovine serum albumin), 1 mM NaF) were added to the compound plates (384 Falcon v-bottom plate (0.5 μl/well in a 11 point, 3-fold dilution). Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto 384-well Millipore FB filter plates, and radioactivity was measured by TOPCOUNT®. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding. The IC50 is defined as the concentration of competing ligand needed to reduce specific binding by 50%.
- Assay organism: Homo sapiens
- Target name: Sphingosine-1-phosphate lyase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCCCCC1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
- Properties:
- ChEMBL ID: CHEMBL5971641
- Molecular weight: 425.51
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.01
- LogP: 4.07
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.7; units nM; pChEMBL 8.77; comment 604161

## Query Molecule B
- Canonical SMILES: CC1(C)c2cc([C@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C(=O)N1CCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5977084
- Molecular weight: 472.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.09
- LogP: 4.08
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PDIA3 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Protein disulfide-isomerase A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3029.42; units nM; pChEMBL 5.52

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.99