jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human DNA topoisomerase-2alpha mediated decatenation using kinetoplast DNA as substrate at 50 uM incubated for 18 hrs
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(Cl)CN(Cc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4438350
- Molecule type: Unknown
- Molecular weight: 237.77
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCCCN1CC(Cl)CC(C)(C)C1
- Properties:
- ChEMBL ID: CHEMBL4583807
- Molecule type: Unknown
- Molecular weight: 203.76
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.13
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MOLM13 cells by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3759939
- Molecule type: Small molecule
- Molecular weight: 387.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.94
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C(F)(F)F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3759797
- Molecule type: Small molecule
- Molecular weight: 437.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.94
- LogP: 5.68
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]IPT from DAT overexpressed in LLC-PK1 cell membrane by competitive binding assay
- Assay cell type: LLC-PK1
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCC[18F])C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL2048520
- Molecule type: Small molecule
- Molecular weight: 337.9
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 4.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.64; units nM; pChEMBL 8.58

## Query Molecule B
- Canonical SMILES: CN(CCOCC[18F])C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL2048521
- Molecule type: Small molecule
- Molecular weight: 367.93
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.82
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at FPR1 (unknown origin) expressed in CHO cells by cAMP assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: fMet-Leu-Phe receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(F)c([C@@H]2CN(CC3CC3)C(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5273172
- Molecular weight: 470.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.56
- LogP: 3.37
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: CP(C)(=O)c1c(F)cccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
- Properties:
- ChEMBL ID: CHEMBL5542293
- Molecular weight: 553.88
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.51
- LogP: 5.74
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c mouse implanted with mouse 4T1 cells assessed as spleen lesions at 50 mg/kg administered intratumorally every four days for 14 days in the presence of liquid cyanoacrylate by H&E staining based histopathological analysis
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Assay cell type: 4T1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2ccccc2c1C1=C(Cl)C(=O)C(Cl)=C(N2CCOCC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5190428
- Molecular weight: 391.25
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.4
- LogP: 3.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL58
- Preferred name: MITOXANTRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 163.18
- LogP: -0.14
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: KY821
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
- Properties:
- ChEMBL ID: CHEMBL1614701
- Preferred name: SELUMETINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 457.69
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.41
- LogP: 3.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 107.18; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL189963
- Preferred name: PALBOCICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 447.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.04
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[n+]1ccc(CCC(=O)OCCCC2=C/Nc3ccccc3/N=C/C(CCCOC(=O)CCc3cc[n+](C)cc3)=C\Nc3ccccc3\N=C\2)cc1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL410188
- Molecule type: Small molecule
- Molecular weight: 860.69
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.14
- LogP: 0.97
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: C1=C(CCC[n+]2ccccc2)\C=N\c2ccccc2N/C=C(CCC[n+]2ccccc2)\C=N\c2ccccc2N/1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL266971
- Molecule type: Small molecule
- Molecular weight: 688.51
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.54
- LogP: 0.94
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK (unknown origin) incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cn4cc(C)nc4CC)cc3)ncc2F)c1
- Properties:
- ChEMBL ID: CHEMBL5185980
- Molecular weight: 471.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.76
- LogP: 5.34
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42.4; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cn4cc(C)nc4CC)cc3)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5172511
- Molecular weight: 488
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.76
- LogP: 5.86
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tumor necrosis factor receptor superfamily member 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)NCCCC[C@@H]1CNC(=O)C[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL1241018
- Molecule type: Small molecule
- Molecular weight: 2286.84
- Heavy atoms: 164
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 30
- TPSA: 784.23
- LogP: 1.16
- Rotatable bonds: 78
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: C[C@H]1NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CCCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1241017
- Molecule type: Small molecule
- Molecular weight: 2471.98
- Heavy atoms: 177
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 33
- TPSA: 888.6
- LogP: -1.83
- Rotatable bonds: 78
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc(C(=O)CCl)cc1C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL143743
- Molecule type: Small molecule
- Molecular weight: 251.13
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C(CCl)c1cc(Cl)sc1Cl
- Properties:
- ChEMBL ID: CHEMBL356459
- Molecule type: Small molecule
- Molecular weight: 229.51
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.07
- LogP: 3.48
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: NCI-H441
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CNCC[C@@H]2CCC[C@H](c3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4758825
- Molecule type: Unknown
- Molecular weight: 293.45
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.14
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## 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: Cc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)cnc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5265956
- Molecular weight: 457.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.25
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.08

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

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H]1C[C@H]([C@@H](O)CC(=O)Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL466565
- Preferred name: BERKELEYAMIDE A
- Molecule type: Small molecule
- Molecular weight: 303.4
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 2.1
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CC(C)CC1(O)NC(=O)C2(OC(Cc3ccccc3)=CC2=O)C1O
- Properties:
- ChEMBL ID: CHEMBL466747
- Preferred name: BERKELEYAMIDE D
- Molecule type: Small molecule
- Molecular weight: 331.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.86
- LogP: 0.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against VSV Indiana lab infected in african green monkey Vero cells after 2 days by plaque reduction assay
- Assay organism: Vesicular stomatitis virus
- Assay cell type: Vero
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1092746
- Molecule type: Small molecule
- Molecular weight: 279.13
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.91
- LogP: 4.24
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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(CCl)Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1093827
- Molecule type: Small molecule
- Molecular weight: 353.73
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 4.43
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for CAMKK2 kinase domain
- Target name: Calcium/calmodulin-dependent protein kinase kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
- Properties:
- ChEMBL ID: CHEMBL384304
- Preferred name: RG-547
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 441.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.51
- LogP: 1.41
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL300138
- Preferred name: ENZASTAURIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 515.62
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.16
- LogP: 4.93
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Vietnam/1194/2004(H5N1)) infected in MDCK cells assessed as inhibition of viral replication after 2 to 3 days by crystal violet staining-based plaque reduction assay
- Assay organism: Influenza A virus (A/Vietnam/1194/2004(H5N1))
- Assay cell type: MDCK
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: OCCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1950045
- Preferred name: HYDROXYTYROSOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 154.16
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 0.63
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17530; units nM; pChEMBL 4.76
- type IC50; relation =; value 22910; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL660
- Preferred name: AMANTADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 151.25
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.91
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.01

Answer: 4.97