jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Sodium bicarbonate cotransporter 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CN(Cc2ccc(-c3ccccc3S(C)(=O)=NC#N)cc2)C(=O)c2ccccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3775051
- Molecule type: Small molecule
- Molecular weight: 528.08
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 73.53
- LogP: 7.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.24

## 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: Cc1ccc(CN(Cc2ccc(-c3ccccc3/S(C)=N/C#N)cc2)C(=O)c2ccccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3774847
- Molecule type: Small molecule
- Molecular weight: 512.08
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 56.46
- LogP: 7.43
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-LSD from 5HT1A receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
- Properties:
- ChEMBL ID: CHEMBL4862770
- Molecule type: Unknown
- Molecular weight: 428.96
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.59
- LogP: 4.79
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30.3; units nM; pChEMBL 7.52
- type Ki; relation =; value 30.2; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4863832
- Molecule type: Unknown
- Molecular weight: 396.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.35
- LogP: 3.84
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADAMTS5 by FRET assay
- Target name: A disintegrin and metalloproteinase with thrombospondin motifs 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(OC)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL236523
- Molecule type: Small molecule
- Molecular weight: 353.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.72
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 780; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=NNC3(S2)C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL400201
- Molecule type: Small molecule
- Molecular weight: 356.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.86
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo microtubule destabilizing activity in sea urchin embryo assessed as tuberculate egg formation exposed 8 to 15 mins after fertilization 45 to 55 mins before first mitotic cycle completion measured at 2.5 to 5.5 hrs post dose
- Assay organism: Paracentrotus lividus
- Target name: Paracentrotus lividus
- Target type: ORGANISM
- Target organism: Paracentrotus lividus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nsc3c2NC(=O)CC3c2cc3c(c(OC)c2OC)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL3943425
- Molecule type: Small molecule
- Molecular weight: 440.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 88.14
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- 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: O=C1CC(c2ccc(F)cc2)c2snc(-c3cccc(F)c3)c2N1
- Properties:
- ChEMBL ID: CHEMBL3973058
- Molecule type: Small molecule
- Molecular weight: 342.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 4.56
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to INSR
- Target name: Insulin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## 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 Kd; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: La-related protein 1
- 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 = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 27986.52; units nM; pChEMBL 4.55

## 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: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 12229 harboring non-nucleoside reverse transcriptase L100I/K103N/H221Y mutant infected in human TZM-bl cells infected with supernatants from virus-infected human MT2 cells treated with compound for 72 hrs assessed as reduction in viral replication after 48 hrs by bright Glo-luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc(-c2ccc(OCc3cccc(C(=O)NCCNC(=O)c4ccc(COc5ccc(Cl)cc5-c5csc(N)n5)cc4)c3)cc2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4446026
- Molecule type: Unknown
- Molecular weight: 939.31
- Heavy atoms: 63
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 229.08
- LogP: 8.34
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: Nc1ccc(NCCNC(=O)c2ccc(COc3ccccc3-c3csc(N)n3)cc2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4536687
- Molecule type: Unknown
- Molecular weight: 802.63
- Heavy atoms: 54
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 240.08
- LogP: 5.69
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL403402
- Molecule type: Small molecule
- Molecular weight: 430.37
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.72
- LogP: 5.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.9; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL255744
- Molecule type: Small molecule
- Molecular weight: 372.43
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.72
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p38alpha by fluorescence polarization assay
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
- Properties:
- ChEMBL ID: CHEMBL404913
- Molecule type: Small molecule
- Molecular weight: 375.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.02
- LogP: 4.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4cccc(CN5CCOCC5)c4)cc3)c2)o1
- Properties:
- ChEMBL ID: CHEMBL269983
- Molecule type: Small molecule
- Molecular weight: 482.58
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.49
- LogP: 4.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: k2
- Label type: binary
- Binary semantics: activity
- Target name: Caspase-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC(=O)O)C(=O)[C@H]1O[C@@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL290783
- Molecule type: Small molecule
- Molecular weight: 503.94
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 137.57
- LogP: 2.68
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## 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 k2; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(=O)O)C(=O)[C@@H]1O[C@H]1C(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL289184
- Molecule type: Small molecule
- Molecular weight: 609.68
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 186.54
- LogP: 0.34
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of compound in acetic acid buffer at pH 5.6 assessed as turbidity at 10 uM by absorbance based assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL597744
- Preferred name: TRIACETYLRESVERATROL
- Molecule type: Small molecule
- Molecular weight: 354.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 3.63
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.46

## 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: COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL296411
- Preferred name: TRISMETHOXYRESVERATROL
- Molecule type: Small molecule
- Molecular weight: 270.33
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal 4His-tagged CYP3A4 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4436040
- Molecule type: Unknown
- Molecular weight: 389.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.01
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(N)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4474946
- Molecule type: Unknown
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 3.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1ccc(-c2cnc3cc(OCC[18F])ccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2407621
- Molecule type: Small molecule
- Molecular weight: 296.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.04
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.78

## 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: CN(C)c1ccc(-c2cnc3cc(OCC[18F])ccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2407622
- Molecule type: Small molecule
- Molecular weight: 310.36
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.25
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human STING HAQ mutant expressed in HEK293T cells assessed as increase IFN-beta activity at 5 uM measured after 24 hrs by dual-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC.CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]1[C@@H]2O)O[C@H]3n1cnc2c(=O)[nH]cnc21
- Properties:
- ChEMBL ID: CHEMBL4762751
- Molecule type: Unknown
- Molecular weight: 861.79
- Heavy atoms: 58
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 19
- TPSA: 310.11
- LogP: 0.77
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.13

## 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: CCN(CC)CC.CCN(CC)CC.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]cnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4790867
- Molecule type: Unknown
- Molecular weight: 862.77
- Heavy atoms: 58
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 304.06
- LogP: 0.48
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: J-RT3-T3-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2170177
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.49
- LogP: 2.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## 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: O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL371197
- Preferred name: TRIDOLGOSIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 173.21
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 63.93
- LogP: -1.45
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 0