jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Enzyme Activity (relative to DMSO controls, average n=2)
- Label type: binary
- Binary semantics: activity
- Target name: Kallikrein-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4112323
- Molecule type: Small molecule
- Molecular weight: 512.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.74
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## 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 % Enzyme Activity (relative to DMSO controls, average n=2); relation =; value 99.54; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCC(C#N)(NC(=O)[C@@H](NC(=O)N2CCOCC2)C(C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5303451
- Molecular weight: 365.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.7
- LogP: 0.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Flavodoxin
- Target type: SINGLE PROTEIN
- Target organism: Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori)

## Reference Molecule A
- Canonical SMILES: COc1ccc(CSc2cc(Cl)c(N)c3nonc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4540959
- Molecule type: Unknown
- Molecular weight: 321.79
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.17
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: COc1ccc(CSc2ccc(N)c3nonc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2409292
- Molecule type: Small molecule
- Molecular weight: 287.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.17
- LogP: 3.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
- Target name: Thromboxane A2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL21647
- Molecule type: Small molecule
- Molecular weight: 381.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 91.32
- LogP: 4.69
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CC(C)(C)N/C(=N\C#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL281398
- Preferred name: TERBOGREL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 110.4
- LogP: 4.41
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cell cycle arrest in HMEC up to 10 uM after 42 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HMEC
- Target name: HMEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cc(F)ccc5o3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL4289236
- Molecule type: Small molecule
- Molecular weight: 519.48
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 109.48
- LogP: 4.49
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## 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: COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cc(F)ccc5s3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL4286182
- Molecule type: Small molecule
- Molecular weight: 535.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 96.34
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PqsR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of pyocyanin production at 20 uM incubated for 24 hrs by absorbance based assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Transcriptional regulator MvfR
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa PA14

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-n2cc(CNc3ccnc(C(F)(F)F)c3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5597288
- Molecular weight: 337.28
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 196; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1cc(NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5090908
- Molecule type: Unknown
- Molecular weight: 411.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 5.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal His-tagged BTK expressed in bacmid transfected Sf21 insect cells using TK-substrate-biotin after 40 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4091764
- Molecule type: Small molecule
- Molecular weight: 362.79
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.06
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 153; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Fc1cccc(Cl)c1CNc1nc(-c2ccccc2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4103618
- Molecule type: Small molecule
- Molecular weight: 302.74
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro anti-leishmanial activity against promastigote cultures of Leishmania donovani MON 703
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: C[N+]1(CCOP(=O)([O-])OCCCCCCCCCCC=C2C3CC4CC(C3)CC2C4)CCOCC1
- Properties:
- ChEMBL ID: CHEMBL164900
- Molecule type: Small molecule
- Molecular weight: 511.68
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.82
- LogP: 5.86
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5090; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCC1CCC(OCCOP(=O)([O-])OCC[N+](C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL423980
- Molecule type: Small molecule
- Molecular weight: 477.67
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.82
- LogP: 6.08
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat neurotensin receptor type 2 expressed in CHOK1 cells assessed as increase in calcium release by FLIPR assay
- Assay organism: Rattus norvegicus
- Assay cell type: CHO-K1
- Target name: Neurotensin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)nc2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL3356854
- Molecule type: Small molecule
- Molecular weight: 457.91
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.64
- LogP: 4.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C
- Properties:
- ChEMBL ID: CHEMBL3040381
- Molecule type: Small molecule
- Molecular weight: 685.87
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 126.23
- LogP: 5.71
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: max activation
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay relative to 1 uM pioglitazone
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3397719
- Molecule type: Small molecule
- Molecular weight: 540.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 8.74
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- 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 max activation; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCC/C(=C\c1cc(OCc2ccc(-c3ccccc3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3397713
- Molecule type: Small molecule
- Molecular weight: 560.61
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 9.19
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Matrix metalloprotease-3
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCNC(=O)c1cc2ccccc2[nH]1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL338829
- Molecule type: Small molecule
- Molecular weight: 583.69
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 152.42
- LogP: 2.81
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## 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: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCNS(=O)(=O)c1ccc(C)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL127747
- Molecule type: Small molecule
- Molecular weight: 594.73
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 153.7
- LogP: 2.18
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against blood stage Plasmodium yoelii infected in Balb/c mouse assessed as reduction in parasitemia at 60 mg/kg, ip QD for 5 consecutive days and measured on day 30 by microscopic analysis
- Assay organism: Plasmodium yoelii
- Target name: Plasmodium yoelii
- Target type: ORGANISM
- Target organism: Plasmodium yoelii

## Reference Molecule A
- Canonical SMILES: Cl.Cn1cc(CN2CCC3(CCN(c4ncc(C(=O)NO)cn4)CC3)C2)c2cccnc21
- Properties:
- ChEMBL ID: CHEMBL4764322
- Molecule type: Unknown
- Molecular weight: 457.97
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.41
- LogP: 2.4
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.46

## 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: Cl.Cn1cc(CN2CCC3(CCN(c4ncc(C(=O)NO)cn4)CC3)C2)c2ncccc21
- Properties:
- ChEMBL ID: CHEMBL4760841
- Molecule type: Unknown
- Molecular weight: 457.97
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.41
- LogP: 2.4
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged recombinant human full length Pim-1 expressed in Escherichia coli after 1 hr by Alphascreen assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2cnc3cncc(Nc4ccc(N5CCOCC5)cc4)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3780632
- Molecule type: Small molecule
- Molecular weight: 383.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.17
- LogP: 4.27
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8300; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: c1ccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3781028
- Molecule type: Small molecule
- Molecular weight: 381.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 53.94
- LogP: 5.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1CCN(Cc2ccc(-c3ccc(CN4CCC(C)CC4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL214269
- Molecule type: Small molecule
- Molecular weight: 376.59
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3548.13; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human serum containing 60% liver alkaline phosphatase using p-nitrophenyl phosphate as substrate at 8.7 x 10'-5 M up to 35 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Alkaline phosphatase, tissue-nonspecific isozyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc([C@@H]2CN3CC[Se]C3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3245819
- Molecule type: Small molecule
- Molecular weight: 287.65
- Heavy atoms: 15
- Hydrogen bond acceptors: 2
- TPSA: 15.6
- LogP: 1.96
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.72

## 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: Cl.c1ccc([C@@H]2CN3CCSC3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL1256295
- Molecule type: Small molecule
- Molecular weight: 240.76
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 2.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus epidermidis ATCC 12228 assessed as membrane-perturbation measured every minute for 120 mins by SYTOX green fluorescence dye influx assay
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4159786
- Molecule type: Unknown
- Molecular weight: 1738.16
- Heavy atoms: 126
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 17
- TPSA: 549.25
- LogP: 2.48
- Rotatable bonds: 50
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.48
- 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@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4167666
- Molecule type: Unknown
- Molecular weight: 1680.12
- Heavy atoms: 121
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 18
- TPSA: 559.48
- LogP: 0.88
- Rotatable bonds: 52
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1