jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected in Balb/c mouse assessed as immune cell infiltration in lungs at 20 mg/kg qd administered intranasally as single dose at 2 hrs post infection measured after 7 days post infection by hematoxylin and eosin staining based microscopic analysis
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(CC(Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)(Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL4549718
- Molecule type: Unknown
- Molecular weight: 4004.29
- Heavy atoms: 277
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 88
- TPSA: 1431.16
- LogP: -13.38
- Rotatable bonds: 188
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.01

## 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: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
- Target name: Capsid scaffolding protein
- Target type: SINGLE PROTEIN
- Target organism: Herpes simplex virus (type 1 / strain 17)

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1nc2ccccc2c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL430432
- Molecule type: Small molecule
- Molecular weight: 204.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.13
- LogP: 2.01
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CCOc1nc2cccc(F)c2c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL80032
- Molecule type: Small molecule
- Molecular weight: 209.18
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 1.73
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth
- Assay organism: Homo sapiens
- Assay cell type: 1A9/ptx-10
- Target name: 1A9/ptx-10
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL196586
- Molecule type: Small molecule
- Molecular weight: 475.7
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.49
- LogP: 5.99
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17.2; units nM; pChEMBL 7.76

## Query Molecule B
- Canonical SMILES: CSc1nc(/C=C(\C)[C@@H]2C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
- Properties:
- ChEMBL ID: CHEMBL372255
- Molecule type: Small molecule
- Molecular weight: 509.73
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 96.72
- LogP: 5.29
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 26S proteasome non-ATPase regulatory subunit 3
- 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 = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 6216.06; units nM; pChEMBL 5.21

## 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: 7.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of Hep2 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc(CBr)c(Br)c(OC)n1
- Properties:
- ChEMBL ID: CHEMBL229386
- Molecule type: Small molecule
- Molecular weight: 311.96
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.24
- LogP: 2.15
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C(\C)c2ccc(F)cc2)nc(OC)n1
- Properties:
- ChEMBL ID: CHEMBL376559
- Molecule type: Small molecule
- Molecular weight: 274.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.24
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of amylo-1,6-glucosidase
- Target name: Glycogen debranching enzyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL259905
- Molecule type: Small molecule
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: OCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL407337
- Molecule type: Small molecule
- Molecular weight: 177.2
- Heavy atoms: 12
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.58
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at estrogen receptor alpha (unknown origin) by NH Pro assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2407647
- Molecule type: Small molecule
- Molecular weight: 500.55
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.17
- LogP: 3.97
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccc(F)cc2)(C(=O)NCc2ccc(Cl)c(Cl)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2407651
- Molecule type: Small molecule
- Molecular weight: 533.36
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 5.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JNK2 (unknown origin) incubated for 90 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## 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: NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5595541
- Molecular weight: 452.92
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 107.08
- LogP: 4.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human beta-2 adrenergic receptor delta 5-C271 mutant expressed in Spodoptera frugiperda Sf9 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC[C@H](O)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1437
- Preferred name: NOREPINEPHRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 169.18
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 0.09
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4580; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
- Properties:
- ChEMBL ID: CHEMBL714
- Preferred name: ALBUTEROL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 239.31
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.31
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of compound in water
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)[C@@H](NC)C(C)C)[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4441490
- Molecule type: Unknown
- Molecular weight: 633.7
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 148.46
- LogP: 3.69
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.28

## 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: C=C1C(=O)[C@]23[C@H](OC(=O)[C@H](CC)NC(=O)OC(C)(C)C)[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC
- Properties:
- ChEMBL ID: CHEMBL4570307
- Molecule type: Unknown
- Molecular weight: 591.74
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 137.46
- LogP: 4.12
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.25

## 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: Inhibition of ovine COX1 by enzyme immunoassay
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCN(CCCCO[N+](=O)[O-])CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL601015
- Molecule type: Small molecule
- Molecular weight: 488.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 107.57
- LogP: 3.37
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34700; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CCN(CCCCO[N+](=O)[O-])CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL602676
- Molecule type: Small molecule
- Molecular weight: 491.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 133.59
- LogP: 2.71
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
- Properties:
- ChEMBL ID: CHEMBL3416063
- Molecule type: Small molecule
- Molecular weight: 257.74
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.2; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: CCCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
- Properties:
- ChEMBL ID: CHEMBL3416061
- Molecule type: Small molecule
- Molecular weight: 259.75
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Bcl-2-like protein 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2c(n3nnnc3n1Cc1ccccc1)-c1ccccc1CC21CCCC1
- Properties:
- ChEMBL ID: CHEMBL1495819
- Molecule type: Small molecule
- Molecular weight: 383.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.08
- LogP: 3.37
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## 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 IC50; value 200; units nM; comment active

## Query Molecule B
- Canonical SMILES: Cc1ccc(C=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL1418491
- Molecule type: Small molecule
- Molecular weight: 451.94
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.31
- LogP: 4.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of ABCA1 mRNA expression in human MC65 cells after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: MC65
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)Cn3cnc(N)c4ncnc3-4)C[C@@H]1O2
- Properties:
- ChEMBL ID: CHEMBL520938
- Molecule type: Small molecule
- Molecular weight: 393.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 109.06
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## 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 EC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccc(O)c(F)c3)C[C@@H]1O2
- Properties:
- ChEMBL ID: CHEMBL2170832
- Molecule type: Small molecule
- Molecular weight: 399.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.7
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
- Assay organism: Mus musculus
- Target name: Sodium/glucose cotransporter 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCN(C)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL566484
- Molecule type: Small molecule
- Molecular weight: 463.96
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 91.62
- LogP: 2.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## 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 92; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC(=S)N(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL568609
- Molecule type: Small molecule
- Molecular weight: 467.97
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 91.62
- LogP: 2.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.48