jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at FRP2 (unknown origin) transfected in human HL60 cells assessed as calcium mobilization incubated for 30 mins and measured for 5 sec for 240 sec by fluorometry
- Assay organism: Homo sapiens
- Target name: N-formyl peptide receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4452346
- Molecule type: Unknown
- Molecular weight: 475.59
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.29
- LogP: 3.68
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.41

## 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: COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4465341
- Molecule type: Unknown
- Molecular weight: 469.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.29
- LogP: 3.41
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of MDCK infected Influenza A virus A/Taiwan/3446/2002(H3N2) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by spectrofluorometric method
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)NC(=O)CCn1cc(-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL3905738
- Molecule type: Small molecule
- Molecular weight: 531.53
- Heavy atoms: 38
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 232.01
- LogP: -2.07
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 135; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)NC(=O)Cn1cc(-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL3924843
- Molecule type: Small molecule
- Molecular weight: 517.5
- Heavy atoms: 37
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 232.01
- LogP: -2.46
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Time dependent inhibition of GRK5 (unknown origin)
- Assay organism: Homo sapiens
- Target name: G protein-coupled receptor kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5398985
- Molecular weight: 455.48
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 147.05
- LogP: 2.8
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4464632
- Molecule type: Unknown
- Molecular weight: 443.47
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 147.05
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL70
- Preferred name: MORPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 1.2
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL397276
- Molecule type: Small molecule
- Molecular weight: 335.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human TPC1 cells
- Assay organism: Homo sapiens
- Assay cell type: TPC1
- Target name: TPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL2058538
- Molecule type: Small molecule
- Molecular weight: 277.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 2.39
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: RNA 5'-monophosphate methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncc2c(Nc3ccc(C(F)(F)F)c(F)c3)nc(NCC3(N)CC3)nc21
- Properties:
- ChEMBL ID: CHEMBL5414651
- Molecular weight: 395.36
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 93.68
- LogP: 3.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 282; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cn1ncc2c(NCC3CCC3F)nc(NC[C@H](N)c3ccccc3)nc21
- Properties:
- ChEMBL ID: CHEMBL5423784
- Molecular weight: 369.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 93.68
- LogP: 2.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of fluormone Pan-PPAR Green from mouse recombinant GST-tagged PPARbeta/delta LBD after 60 mins by TR-FRET assay
- Assay organism: Mus musculus
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2030550
- Molecule type: Small molecule
- Molecular weight: 382.31
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.27
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26.9; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(/C=C(\C#N)c2ccccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2030543
- Molecule type: Small molecule
- Molecular weight: 282.77
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.03
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against non nucleoside reverse transcriptase inhibitor-resistant Human immunodeficiency virus 1 infected in human MT4 cells assessed as inhibition of virus-induced cytopathic effect by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL19977
- Molecule type: Small molecule
- Molecular weight: 404.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 4.07
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19300; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL259011
- Molecule type: Small molecule
- Molecular weight: 369.35
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.76
- LogP: 3.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](F)C[C@@H]2[C@@]5(C)C(C=O)=C[C@@](C)(CO)[C@@H]5CC[C@]24C)[C@H]13
- Properties:
- ChEMBL ID: CHEMBL3785915
- Molecule type: Small molecule
- Molecular weight: 486.67
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 5.67
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1080; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: Cc1nccn1C(=O)OC[C@]1(C)C=C(C=O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](F)[C@]23OC(=O)[C@@]4(CC[C@@H](C)[C@H](C)[C@H]42)CC[C@]31C
- Properties:
- ChEMBL ID: CHEMBL3787560
- Molecule type: Small molecule
- Molecular weight: 594.77
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.49
- LogP: 6.87
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells by MTT assay
- 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: CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(F)cc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL1171707
- Molecule type: Small molecule
- Molecular weight: 334.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.74

## 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: CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(F)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1172659
- Molecule type: Small molecule
- Molecular weight: 334.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against Leishmania braziliensis 2903 promastigotes assessed as total lysis of parasites at 25 ug/ml after 24 hrs at 28 degC
- Assay organism: Leishmania braziliensis
- Target name: Leishmania braziliensis
- Target type: ORGANISM
- Target organism: Leishmania braziliensis

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc(C)c(CC=C(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL470032
- Preferred name: PIPEROGALIN
- Molecule type: Small molecule
- Molecular weight: 328.5
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.15
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- 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: CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)cc1O
- Properties:
- ChEMBL ID: CHEMBL487804
- Preferred name: GRIFOLIN
- Molecule type: Small molecule
- Molecular weight: 328.5
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.37
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PANC1 cells in DMEM assessed as reduction in cell viability at 100 uM incubated for 24 hrs by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3765397
- Molecule type: Small molecule
- Molecular weight: 375.43
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.47

## 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: COc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3765552
- Molecule type: Small molecule
- Molecular weight: 363.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of outer membrane permeabilization in Escherichia coli ATCC 25922 assessed as increase in fluorescence intensity at 4 times MIC measured for 12 hrs by NPN uptake assay
- Assay organism: Escherichia coli
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5281080
- Molecular weight: 1189.47
- Heavy atoms: 84
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 490.66
- LogP: -5.63
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.03

## 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: CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5426750
- Molecular weight: 1192.56
- Heavy atoms: 85
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 403.28
- LogP: 1.23
- Rotatable bonds: 41
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at ARalpha2A(unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of UK14304 induced calcium response upto 100 uM incubated for 10 mins by calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P([O-])(OC1=Cc2c(Cl)cccc2Sc2ccccc21)OC1=Cc2c(Cl)cccc2Sc2ccccc21.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5179395
- Molecular weight: 605.44
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.59
- LogP: 6.12
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.21

## 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: COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5411648
- Molecular weight: 494.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.82
- LogP: 3.38
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans; No inhibition at 64 ug/mL
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[n+]2ccc3c4c(cc(OC)c(OC)c42)C=CN3Cc2cc(OC)c(OC)c(OC)c2)cc1O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL301950
- Molecule type: Small molecule
- Molecular weight: 625.52
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.73
- LogP: 1.93
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## 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: COc1cc2c3c(ccnc3c1OC)N(Cc1ccccc1)C=C2.Cl
- Properties:
- ChEMBL ID: CHEMBL51632
- Molecule type: Small molecule
- Molecular weight: 354.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.59
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0