jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at TrkB receptor in C57BL/J6 mouse brain assessed as TrkB phosphorylation at tyrosine 816 in dentate gyrus at 2.5 mg/kg, po administered qd for 21 days by immunohistochemical staining
- Assay organism: Mus musculus
- Assay tissue: Gyrus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(N3CCCC3)cc2)oc2c1ccc1cc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL2206412
- Molecule type: Small molecule
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.24
- LogP: 4.54
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## 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: Cc1nc2ccc3c(=O)cc(-c4ccc(N5CCCC5)cc4)oc3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2206420
- Molecule type: Small molecule
- Molecular weight: 345.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 4.24
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at Toll-like receptor 7
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
- Properties:
- ChEMBL ID: CHEMBL1760437
- Molecule type: Small molecule
- Molecular weight: 323.28
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.59
- LogP: 2.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.76

## 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 EC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1760434
- Molecule type: Small molecule
- Molecular weight: 308.26
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.7
- LogP: 2.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity of recombinant Plasmodium falciparum D10 M18AAP assessed as substrate hydrolysis at 100 uM
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H]3CCCN3)ccc12
- Properties:
- ChEMBL ID: CHEMBL472098
- Molecule type: Small molecule
- Molecular weight: 300.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.41
- LogP: 1.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- 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: Cc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H](N)CC(C)C)ccc12
- Properties:
- ChEMBL ID: CHEMBL485844
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.4
- LogP: 1.73
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MDA-MB-231 cells assessed as decrease in MCL-1 at 4 uM incubated for 72 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4796132
- Molecule type: Unknown
- Molecular weight: 493.57
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.11
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.23

## 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: COc1cc(CNc2nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc3[nH]ccc23)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4764787
- Molecule type: Unknown
- Molecular weight: 523.6
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 139.21
- LogP: 5.03
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to bovine serum albumin up to 20 uM by fluorescence anisotropic assay
- Assay organism: Bos taurus
- Target name: Albumin
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
- Properties:
- ChEMBL ID: CHEMBL3218641
- Molecule type: Small molecule
- Molecular weight: 1486.76
- Heavy atoms: 107
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 532.77
- LogP: -0.18
- Rotatable bonds: 25
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
- Properties:
- ChEMBL ID: CHEMBL3218638
- Molecule type: Small molecule
- Molecular weight: 1452.7
- Heavy atoms: 104
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 17
- TPSA: 545.5
- LogP: -1.15
- Rotatable bonds: 24
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction in LPS-induced COX-2 expression at 6.6 uM incubated for 1 hrs followed by LPS stimulation and measured after 24 hrs by western blot analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(Cl)cccc1Nc1ccc(F)cc1C(=O)NCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5207189
- Molecular weight: 400.84
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 81.59
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: 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: COc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL5087462
- Molecule type: Unknown
- Molecular weight: 366.85
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.36
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: C-X-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12
- Properties:
- ChEMBL ID: CHEMBL402986
- Molecule type: Small molecule
- Molecular weight: 348.45
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 90.9
- LogP: 2.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.5; units nM; pChEMBL 8.35

## Query Molecule B
- Canonical SMILES: C[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
- Properties:
- ChEMBL ID: CHEMBL271013
- Molecule type: Small molecule
- Molecular weight: 347.47
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 96.95
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MT4 cells assessed as viable cells at 50 uM after 3 days by tryptan blue dye assay
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=N[C@H](CC(C)C)C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2cc(C(=O)O)ccc21
- Properties:
- ChEMBL ID: CHEMBL3629520
- Molecule type: Small molecule
- Molecular weight: 440.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.97
- LogP: 5.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## 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: CC1=N[C@H](CC(C)C)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)O)ccc21
- Properties:
- ChEMBL ID: CHEMBL3629506
- Molecule type: Small molecule
- Molecular weight: 446.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.97
- LogP: 6.2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(OCCN4CCCCC4)cc2)C3)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3827628
- Molecule type: Small molecule
- Molecular weight: 466.59
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.53
- LogP: 1.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1740; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL3827267
- Molecule type: Small molecule
- Molecular weight: 454.58
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.53
- LogP: 2.66
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at Influenza A virus A/WSN/33(H1N1) flag tagged Polymerase acidic protein/VHL (unknown origin) expressed in HEK293T cells assessed as degradation of PA expression at 5 uM incubated for 24 hrs by Western blotting analysis
- Assay cell type: HEK293T
- Target name: von Hippel-Lindau disease tumor suppressor/Polymerase acidic protein
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))

## Reference Molecule A
- Canonical SMILES: CCCCCCCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5556189
- Molecular weight: 457.66
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.76
- LogP: 5.05
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCCCCNC(=O)[C@@H](N)CC(N)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5556651
- Molecular weight: 582.77
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 168.44
- LogP: 3.71
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubated for 20 mins in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by alphascreen competitive binding assay
- Assay organism: Homo sapiens
- Target name: Polycomb protein EED
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5269781
- Molecular weight: 429.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.49
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11580; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: N#Cc1c2c(c3cccn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
- Properties:
- ChEMBL ID: CHEMBL5283723
- Molecular weight: 382.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.61
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CEM cells after 3 days by Coulter counter method
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)cc1Nc1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4277040
- Molecule type: Small molecule
- Molecular weight: 467.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 66.02
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 810; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tag cleaved human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.01% Triton X-100, 2% DMSO by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Neutrophil cytosol factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc2cc(OCCOCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL5410142
- Molecular weight: 471.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.22
- LogP: 3.21
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL5419067
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 3.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CC(=O)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL26209
- Molecule type: Small molecule
- Molecular weight: 484.39
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.28
- LogP: 5.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## 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 EC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL477772
- Preferred name: PAZOPANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 437.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.03
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 2-AP labeled 16s rRNA (unknown origin) having pairing of C1405-G1496 by fluorescence assay
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2333423
- Molecule type: Small molecule
- Molecular weight: 484.5
- Heavy atoms: 33
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 282.61
- LogP: -7.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 608; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL184618
- Preferred name: FRAMYCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 614.65
- Heavy atoms: 42
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 19
- TPSA: 353.11
- LogP: -8.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.9