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 Poliovirus Sb1 in Vero 76 cells after 2 days by plaque reduction assay
- Assay organism: Human enterovirus C
- Assay cell type: Vero
- Target name: Enterovirus C
- Target type: ORGANISM
- Target organism: Enterovirus C

## Reference Molecule A
- Canonical SMILES: CCOc1ccnc2ccc3ncccc3c12
- Properties:
- ChEMBL ID: CHEMBL244444
- Molecule type: Small molecule
- Molecular weight: 224.26
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.01
- LogP: 3.18
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.63

## 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 EC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: CCOc1ccnc2c(Cl)c(Cl)c3ncccc3c12
- Properties:
- ChEMBL ID: CHEMBL395251
- Molecule type: Small molecule
- Molecular weight: 293.15
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.01
- LogP: 4.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against HEL cells
- Assay organism: Homo sapiens
- Assay cell type: HEL
- Target name: HEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CN(c2ccc3nc(-c4n[nH]c5ccc(NC(=O)C6CC6(F)F)cc45)[nH]c3c2)CCO1
- Properties:
- ChEMBL ID: CHEMBL3659991
- Molecule type: Small molecule
- Molecular weight: 452.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.93
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 217; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)C1CC1(F)F
- Properties:
- ChEMBL ID: CHEMBL3659990
- Molecule type: Small molecule
- Molecular weight: 438.44
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.93
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)C(Cc1cccc(C(F)(F)F)c1)c1sc2ccccc2c1C
- Properties:
- ChEMBL ID: CHEMBL2017513
- Molecule type: Small molecule
- Molecular weight: 456.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.53
- LogP: 7.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## 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: CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1CC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2017667
- Molecule type: Small molecule
- Molecular weight: 480.56
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.53
- LogP: 8.32
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: NA
- Label type: binary
- Binary semantics: activity
- Assay description: Half-life period in RPMI; Not active
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL52765
- Molecule type: Small molecule
- Molecular weight: 315.17
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## 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 NA; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1nnc2c(C(O)O)ncn2c1=O
- Properties:
- ChEMBL ID: CHEMBL356435
- Molecule type: Small molecule
- Molecular weight: 197.15
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.54
- LogP: -2.19
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of IL12 production in macrophages of TLR7 knockout mouse
- Assay organism: Mus musculus
- Assay cell type: Macrophage
- Target name: Macrophage
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCNc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL211891
- Molecule type: Small molecule
- Molecular weight: 342.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.11
- LogP: 1.91
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.6

## 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: COCCOc1nc(N)c2nc(NCCN3CCOCC3)n(Cc3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL386098
- Molecule type: Small molecule
- Molecular weight: 427.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 112.58
- LogP: 1.23
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in mouse assessed as protection against maximal electroshock-induced seizures at 300 mg/kg, po pretreated for 3 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC(=O)Nc1ccc(C2NC(=O)Cc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3277843
- Molecule type: Small molecule
- Molecular weight: 351.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 2.73
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## 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: CCNCC(=O)Nc1ccc(C2NC(=O)C(C)(C)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3277848
- Molecule type: Small molecule
- Molecular weight: 351.45
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
- Assay organism: Homo sapiens
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccc3c(c2)OC(=O)N(CCO)C3)cccc1-c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4870174
- Molecule type: Unknown
- Molecular weight: 417.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.23
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.68

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccc3c(c2)CCCN(CCO)C3)cccc1-c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4862357
- Molecule type: Unknown
- Molecular weight: 415.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 4.84
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(CN3c4ccccc4CC3C)c(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL508552
- Molecule type: Small molecule
- Molecular weight: 377.49
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.36
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 147.91; units nM; pChEMBL 6.83
- type Ki; relation =; value 148; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: CCC(=O)NCc1cc2c(OC)cccc2n1Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL33185
- Molecule type: Small molecule
- Molecular weight: 356.85
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.26
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human PPC1 cells xenografted in nude mouse assessed as tumor regression at 50 mg/kg, ip administered weekly 3 times
- Assay organism: Homo sapiens
- Assay cell type: PPC-1
- Target name: PPC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccc(C)cc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1269076
- Molecule type: Small molecule
- Molecular weight: 642.7
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.2
- LogP: 6.79
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.16

## 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: CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(C)C)C2=O)C(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1272170
- Molecule type: Small molecule
- Molecular weight: 490.51
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.2
- LogP: 4.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
- Target name: Thyroid hormone receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CC2CCC1C2
- Properties:
- ChEMBL ID: CHEMBL338602
- Molecule type: Small molecule
- Molecular weight: 489.32
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.52
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.37; units nM; pChEMBL 9.43
- type Ki; relation =; value 0.59; units nM; pChEMBL 9.23
- type Ki; relation =; value 0.16; units nM; pChEMBL 9.8

## Query Molecule B
- Canonical SMILES: Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL125728
- Molecule type: Small molecule
- Molecular weight: 492.94
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 134.59
- LogP: 2.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 9.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of membrane disruption in Escherichia coli assessed as translucent membranes at MIC after 60 mins by SEM analysis
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CC
- Properties:
- ChEMBL ID: CHEMBL4213713
- Molecule type: Small molecule
- Molecular weight: 406.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.41

## 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: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL4213172
- Molecule type: Small molecule
- Molecular weight: 420.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MOLM13 cells after 6 days by CellTiter-Glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2[C@H]1C[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL4163180
- Molecule type: Small molecule
- Molecular weight: 331.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.97
- LogP: 4.07
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2cc(-c3cncc(N)c3C)c3cc(C#N)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4170038
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.86
- LogP: 4.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4454300
- Molecule type: Unknown
- Molecular weight: 1252.2
- Heavy atoms: 88
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 294.35
- LogP: 7.09
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13.49; units nM; pChEMBL 7.87

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4540949
- Molecule type: Unknown
- Molecular weight: 1415.22
- Heavy atoms: 96
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 420.85
- LogP: 5.08
- Rotatable bonds: 22
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine Xanthine oxidase assessed as reduction in uric acid level by spectrophotometry
- Assay organism: Bos taurus
- Target name: Xanthine dehydrogenase/oxidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(COc2cc(O)cc3oc4cc(O)c(O)cc4c(=O)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL1795523
- Molecule type: Small molecule
- Molecular weight: 375.34
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 123.92
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4670; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: O=c1c2cc(O)c(O)cc2oc2cc(O)cc(OCc3ccc(Br)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL1795517
- Molecule type: Small molecule
- Molecular weight: 429.22
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 4.4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as cell shrinking by acridine orange/propidium iodide staining
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2([C@@H](O)CCCN(C(C)C)C(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2326815
- Molecule type: Small molecule
- Molecular weight: 583.99
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 9.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.28

## 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: C=C(C)[C@@H]1CC[C@]2([C@@H](O)C#CCN(CCC)CCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CI
- Properties:
- ChEMBL ID: CHEMBL2326813
- Molecule type: Small molecule
- Molecular weight: 763.93
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 10.11
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1