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 HIV-1 harboring integrase Q148R mutant
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: CC1(C)OCCn2c1nc(-c1ncc(Cc3ccc(F)cc3)[nH]1)c(O)c2=O
- Properties:
- ChEMBL ID: CHEMBL4641780
- Molecule type: Unknown
- Molecular weight: 370.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.03
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: C[C@H](O)N1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
- Properties:
- ChEMBL ID: CHEMBL5289058
- Molecular weight: 487.92
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.08
- LogP: 2.42
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 6 hrs
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL2315001
- Molecule type: Unknown
- Molecular weight: 1136.49
- Heavy atoms: 80
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 17
- TPSA: 246.48
- LogP: 5.01
- Rotatable bonds: 12
- Ring count: 7
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL384467
- Preferred name: DEXAMETHASONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity of the compound in phosphate buffered saline at pH 7.4 assessed as trolox equivalent of ABTS radical scavenging activity after 6 mins by spectrophotometric method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1
- Properties:
- ChEMBL ID: CHEMBL4204721
- Molecule type: Small molecule
- Molecular weight: 275.33
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 107.53
- LogP: -1.65
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.37

## 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: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4208332
- Molecule type: Small molecule
- Molecular weight: 387.42
- Heavy atoms: 26
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 187.5
- LogP: -1.87
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus H3N2 subtype infected in MDCK cells assessed as inhibition of viral replication incubated for 48 hrs by CPE inhibition assay
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: COC(=O)/C(C)=C/COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C
- Properties:
- ChEMBL ID: CHEMBL3760050
- Molecule type: Small molecule
- Molecular weight: 502.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 124.66
- LogP: 2.83
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC/C=C(\C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3759013
- Molecule type: Small molecule
- Molecular weight: 516.59
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 124.66
- LogP: 3.22
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV1 3B harboring reverse transcriptase K103N/Y181C double mutant infected in human MT2 cells assessed as protection against viral infection by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCCN3CCOCC3)n2)ccn2cc(C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL3622386
- Molecule type: Small molecule
- Molecular weight: 509.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 136.42
- LogP: 3.76
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cn2cc(C#N)cc2c(C)c1Nc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3622384
- Molecule type: Small molecule
- Molecular weight: 414.86
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.72
- LogP: 4.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Cytoplasmic tyrosine-protein kinase BMX
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12
- Properties:
- ChEMBL ID: CHEMBL1996649
- Molecule type: Small molecule
- Molecular weight: 534.66
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.38
- LogP: 5.79
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## 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 Ki; relation >; value 1995.26; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
- Properties:
- ChEMBL ID: CHEMBL1999414
- Molecule type: Small molecule
- Molecular weight: 530.7
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.38
- LogP: 5.96
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LCK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)C5CCS(=O)(=O)CC5)c4)c3C[C@@H]1C2
- Properties:
- ChEMBL ID: CHEMBL3426308
- Molecule type: Small molecule
- Molecular weight: 479.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.74
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCS(=O)(=O)C4)c3)n[nH]c2C1
- Properties:
- ChEMBL ID: CHEMBL3426301
- Molecule type: Small molecule
- Molecular weight: 467.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.74
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG2.2.15.7 cells assessed as inhibition of viral DNA level after 9 days by real time PCR method
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Cc1ncnc2c1c(Br)cn2[C@@H]1C[C@@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4476568
- Molecule type: Unknown
- Molecular weight: 342.19
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.4
- LogP: 0.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2326364
- Molecule type: Small molecule
- Molecular weight: 370.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2326363
- Molecule type: Small molecule
- Molecular weight: 414.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 4.16
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Post-emergence herbicidal activity against Eleocharis acicularis assessed as bleaching of stem/leaf parts
- Assay organism: Eleocharis acicularis
- Target name: Eleocharis acicularis
- Target type: ORGANISM
- Target organism: Eleocharis acicularis

## Reference Molecule A
- Canonical SMILES: C=CCNC(=O)c1cn(C)nc1OCc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2268696
- Molecule type: Small molecule
- Molecular weight: 339.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 2.93
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.82

## 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#CCNC(=O)c1cn(C)nc1OCc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2268697
- Molecule type: Small molecule
- Molecular weight: 337.3
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 2.38
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Partial agonist activity at ARMS2-PK2 tagged D2S receptor (unknown origin) expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin-2 recruitment at 10 uM incubated for 5 hrs measured after 60 mins by PathHunter assay
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2nccc2c1
- Properties:
- ChEMBL ID: CHEMBL4091155
- Molecule type: Small molecule
- Molecular weight: 432.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.88
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## 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=Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
- Properties:
- ChEMBL ID: CHEMBL4060403
- Molecule type: Small molecule
- Molecular weight: 460.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.95
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human Jurkat gamma1 cells
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Oc1cccn(Cc2cn(-c3ccccc3)nn2)c1=S
- Properties:
- ChEMBL ID: CHEMBL2337863
- Molecule type: Small molecule
- Molecular weight: 284.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.87
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## 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: Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1
- Properties:
- ChEMBL ID: CHEMBL2337867
- Molecule type: Small molecule
- Molecular weight: 307.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 25.16
- LogP: 4.95
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of IL-1beta production in human THP-1 derived macrophages assessed as accumulation of IL-1beta precursor in cell lysates at 20 uM measured up to 18 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Macrophage
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCC.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5076109
- Molecule type: Unknown
- Molecular weight: 850.04
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 183.58
- LogP: 2.63
- Rotatable bonds: 36
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.04

## 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: CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5084731
- Molecule type: Unknown
- Molecular weight: 934.2
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 183.58
- LogP: 4.97
- Rotatable bonds: 42
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/PARP1 in human Capan1 cells assessed as induction of PARP1 degradation at 1 to 1000 nM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: CAPAN-1
- Target name: Protein cereblon/PARP1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4783227
- Molecule type: Unknown
- Molecular weight: 876.99
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 211.05
- LogP: 4.47
- Rotatable bonds: 19
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.08

## 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: CN1C(=O)CCC(N2C(=O)c3cccc(NCCNC(=O)CCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4795449
- Molecule type: Unknown
- Molecular weight: 891.01
- Heavy atoms: 65
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 202.26
- LogP: 4.81
- Rotatable bonds: 19
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-necroptosis activity against TNF-alpha/Z-VAD-FMK induced mouse L929 cells at 20 uM
- Assay organism: Mus musculus
- Assay cell type: L929
- Target name: L929
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])s1)Nc1ccc(S(=O)(=O)Nc2ncc3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5566501
- Molecular weight: 481.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 144.19
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.23

## 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: COc1cccc2sc(NS(=O)(=O)c3ccc(NC(=O)/C=C/c4ccc([N+](=O)[O-])s4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL5564271
- Molecular weight: 516.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 140.53
- LogP: 4.73
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0