jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG2(2.2.15) cells assessed as decrease in HBV genome replication after 5 days by qPCR method
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1C
- Properties:
- ChEMBL ID: CHEMBL4072454
- Molecule type: Small molecule
- Molecular weight: 474.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.35
- LogP: 1.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.61

## 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 EC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: COC(=O)C1=C(CN2CCSC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4078840
- Molecule type: Small molecule
- Molecular weight: 511
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 104.12
- LogP: 2.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against beta-galactosidase in Aspergillus oryzae at 1 mM
- Assay organism: Aspergillus oryzae
- Target name: Beta-galactosidase/ beta-glucuronidase
- Target type: SINGLE PROTEIN
- Target organism: Aspergillus oryzae (strain ATCC 42149 / RIB 40)

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)C(C)(O)C1O
- Properties:
- ChEMBL ID: CHEMBL381788
- Molecule type: Small molecule
- Molecular weight: 173.21
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: -0.75
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.49

## 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[C@@H]1CNC(=O)C(C)(O)C1O
- Properties:
- ChEMBL ID: CHEMBL269329
- Molecule type: Small molecule
- Molecular weight: 159.19
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: -1.14
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT8 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: HCT-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@]1(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CCC5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1958312
- Molecule type: Small molecule
- Molecular weight: 772.97
- Heavy atoms: 54
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 217.22
- LogP: 1.19
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3380; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL507001
- Preferred name: DIOSCIN
- Molecule type: Small molecule
- Molecular weight: 869.05
- Heavy atoms: 61
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 235.68
- LogP: 1.24
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNF-induced NF-kappaB-mediated IL6 promoter expression in mouse L929sA cells by luciferase reporter gene assay
- Assay organism: Mus musculus
- Assay cell type: L929sA
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL517080
- Preferred name: WITHAFERIN A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 470.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL338474
- Preferred name: HELENALIN
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.25
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus epidermidis ATCC 12228 at 40 ug/disk after 24 hr by disk diffusion method
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: O=C1CCCC2=C1C(c1ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc1)C1=C(CCCC1=O)O2
- Properties:
- ChEMBL ID: CHEMBL2234476
- Molecule type: Small molecule
- Molecular weight: 510.59
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 5.94
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC(=O)C3=C(C2)OC2=C(C(=O)CC(c4ccc(OC)c(OC)c4)C2)C3c2cccc(C3C4=C(CC(c5ccc(OC)c(OC)c5)CC4=O)OC4=C3C(=O)CC(c3ccc(OC)c(OC)c3)C4)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2234473
- Molecule type: Unknown
- Molecular weight: 1055.19
- Heavy atoms: 78
- Hydrogen bond acceptors: 14
- TPSA: 160.58
- LogP: 11.59
- Rotatable bonds: 14
- Ring count: 11
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CerS human HCT-116 cells microsomal fraction assessed as reduction in C18 dihydroceramide synthesis by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCOc1ccc(CCC(CO)(CO)N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5273150
- Molecular weight: 337.5
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 3.25
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21400; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: CCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)CCCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5288772
- Molecular weight: 455.64
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 4.83
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 12 catalytic domain by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL112
- Preferred name: ACETAMINOPHEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 151.16
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 1.35
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in HEK293 cells using [3H]EB as radioligand
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor; alpha4/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[N+]1(C)CCN(c2ccccc2)CC1.[I-]
- Properties:
- ChEMBL ID: CHEMBL47814
- Preferred name: DIMETHYLPHENYLPIPERAZINIUM IODIDE
- Molecule type: Small molecule
- Molecular weight: 318.2
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: -1.41
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: Clc1ccc(C2CC3CCC2N3)cn1
- Properties:
- ChEMBL ID: CHEMBL6623
- Preferred name: EPIBATIDINE
- Molecule type: Small molecule
- Molecular weight: 208.69
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 9.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant of compound against binding of Yeast Glyoxalase I
- Assay organism: Saccharomyces cerevisiae
- Target name: Lactoylglutathione lyase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCC(=O)NC(CSCc1cccc(Cl)c1)C(=O)NCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL283590
- Molecule type: Small molecule
- Molecular weight: 431.9
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 158.82
- LogP: 0.45
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 20892.96; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CCCCCSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL31729
- Molecule type: Small molecule
- Molecular weight: 377.46
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 158.82
- LogP: -0.21
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.56
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: METTL3/METTL14
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
- Properties:
- ChEMBL ID: CHEMBL461101
- Preferred name: ELTROMBOPAG
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 442.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 114.59
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 13200; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL5291234
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.8
- LogP: 2.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]MCH from MCHR1 expressed in CHO cell membranes assessed as inhibition constant
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc(Cl)cc1)N[C@@H]1CCN(Cc2ccc3ccccc3c2)C1
- Properties:
- ChEMBL ID: CHEMBL5282489
- Molecular weight: 394.9
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 4.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 270.65; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(C(=O)N[C@@H]2CCN(C/C=C/c3ccccc3)C2)c1
- Properties:
- ChEMBL ID: CHEMBL215114
- Molecule type: Small molecule
- Molecular weight: 366.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 3.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant PKCepsilon (unknown origin)-MBP-tagged RACK2 interaction after 1 hr by ELISA-based assay relative to untreated control
- Assay organism: Homo sapiens
- Target name: Protein kinase C epsilon type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2nc(NC(=O)c3sc4nc5cc(OC)ccc5cc4c3N)sc2c1
- Properties:
- ChEMBL ID: CHEMBL3261337
- Molecule type: Small molecule
- Molecular weight: 450.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 99.36
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25500; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL3261357
- Molecule type: Small molecule
- Molecular weight: 350.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human CRMM-1 cells at 0.3 to 3 uM measured after 48 hrs by DAPI/Annexin-V-PE staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: CRMM-1
- Target name: CRMM-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCc1ccccc1)c1c(OCCCN2CCNCC2)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5400171
- Molecular weight: 416.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 4.72
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.38

## 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: CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL631
- Preferred name: PROPAFENONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 341.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.56
- LogP: 3.24
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Double-stranded RNA-specific adenosine deaminase
- 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 = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 7.7; units nM; pChEMBL 8.11

## 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: 8.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3K alpha (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(-c2c[nH]c3ncc(-c4cn[nH]c4)cc23)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3813865
- Molecule type: Small molecule
- Molecular weight: 305.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.16
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CCCCc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3815046
- Molecule type: Small molecule
- Molecular weight: 416.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.33
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.26