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: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates. Data for Ca+2 responses were obtained in relative fluorescence units.
- Assay organism: Homo sapiens
- Target name: N-formyl peptide receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL6057715
- Molecular weight: 307.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.51
- LogP: 1.87
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2771; units nM; pChEMBL 5.56; comment 963463

## Query Molecule B
- Canonical SMILES: CCC1(CCc2ccccc2)NC(=O)N(NC(=O)Nc2ccc(Br)cc2F)C1=O
- Properties:
- ChEMBL ID: CHEMBL5770898
- Molecular weight: 463.31
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.54
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccc(C(C)=O)cc3)cc2)NC(=O)O[C@H]2CCOC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1957065
- Molecule type: Small molecule
- Molecular weight: 638.78
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 131.47
- LogP: 4.7
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.8; units nM; pChEMBL 8.24

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(-c3ccc(OC)c(C)c3)cc2)NC(=O)O[C@H]2CCOC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1957068
- Molecule type: Small molecule
- Molecular weight: 640.8
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.63
- LogP: 4.81
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of trypsin after 30 mins
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1CCCN(CC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL411858
- Molecule type: Small molecule
- Molecular weight: 383.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 4.63
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.78

## 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: CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL34833
- Molecule type: Small molecule
- Molecular weight: 339.99
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 3.46
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR autophosphorylation at Ty1068 in human UM-UC-3 cells at 100 nM followed by PDT and measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)[C@@H]4C)c(C)c3C(C)OCc1cccc([127I])c1
- Properties:
- ChEMBL ID: CHEMBL4575469
- Molecule type: Unknown
- Molecular weight: 1249.26
- Heavy atoms: 85
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 187.49
- LogP: 14.01
- Rotatable bonds: 20
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C(C)OCc1cccc(I)c1
- Properties:
- ChEMBL ID: CHEMBL1908962
- Molecule type: Small molecule
- Molecular weight: 782.72
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.96
- LogP: 9.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Dose Response Assay for SAR studies of Inhibitors of ER stress-Induced Cell Death: A Benzodiazepine Series. (Class of assay: confirmatory) [Related pubchem assays: 1010 ]
- Assay organism: Rattus norvegicus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccncc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1431156
- Molecule type: Small molecule
- Molecular weight: 427.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 72.48
- LogP: 5.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.61

## 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; relation >; value 100000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1322964
- Molecule type: Small molecule
- Molecular weight: 412.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 70.59
- LogP: 5.38
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human A549 cells assessed as inhibition of cell growth incubated for 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C1/C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL5188789
- Molecular weight: 479.29
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 104.91
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3120; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CCOCCN1C(=O)/C(=N/NC(=O)Cc2cccc3ccccc23)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5182692
- Molecular weight: 401.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71
- LogP: 3.29
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in human SH-SY5Y cells assessed as reduction in GOx-induced PARP cleavage at 20 uM pretreated with GOx for 4 hrs followed by compound treatment by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
- Properties:
- ChEMBL ID: CHEMBL63440
- Preferred name: ALOXISTATIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 342.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.03
- LogP: 1.01
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- 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: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL423112
- Molecule type: Small molecule
- Molecular weight: 382.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 2.86
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Partial agonist activity at human vitamin D receptor expressed in HEK293 cells after 16 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CCC(OC)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4062702
- Molecule type: Small molecule
- Molecular weight: 550.82
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 8.44
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.24

## 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=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4084385
- Molecule type: Small molecule
- Molecular weight: 478.67
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 6.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4066985
- Molecule type: Small molecule
- Molecular weight: 504.7
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 53.01
- LogP: 6.65
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4094880
- Molecule type: Small molecule
- Molecular weight: 433.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 49.77
- LogP: 5.8
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA9 using 4-nitrophenylacetate as substrate incubated for 10 mins prior to testing by spectrophotometry based esterase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4849226
- Molecule type: Unknown
- Molecular weight: 362.36
- Heavy atoms: 24
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 179.41
- LogP: -3.14
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 650; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4863999
- Molecule type: Unknown
- Molecular weight: 362.36
- Heavy atoms: 24
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 179.41
- LogP: -3.14
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro AMPK Activation Assay: The in vitro AMPK activation assay is performed in a volume of 30 ul in a 384-well plate. Enzyme reactions were assembled in the microtiter plate by adding 15 ul of 2X enzyme in assay buffer (20 mM HEPES, pH 7.3, 5 mM MgCl2, 3 mM DTT, 0.01% Brij 35 and CamK Kinase, to activate AMPK) to wells which contained either DMSO or compound. The reaction was initiated with the addition of 15 ul 2x substrate mixture containing 200 uM ATP, and 3 uM fluorescently labeled SAMS (5-FAM-HMRSAMSGLHLVKRR-COOH) in assay buffer. After 45-minute incubation at 25° C., the reaction was stopped by the addition of 70 ul stop buffer (100 mM HEPES, pH 7.3, 40 mM EDTA, 0.01% Brij 35). Phosphorylated 5-FAM SAMS product is assessed using a Caliper EZ Reader LabChip microfluidics reader. Product conversion is determined by calculating the peak heights of the substrate and product and reporting the product/(product+substrate) peak ratio. The 10-point titration data were expressed as % maximum AMP activation. The results were plotted using 4 parameter fit and the inflection point reflecting 50% of the maximum activation was reported as the EC50.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@H]1OC[C@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6nccs6)cc5)cc4)c(F)cc3[nH]2)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL6024651
- Molecular weight: 535.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100.49
- LogP: 5.19
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13; units nM; pChEMBL 7.89; comment 453981

## Query Molecule B
- Canonical SMILES: O=C(O)CCCc1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@H]5CO[C@H](CO)[C@@H](O)C5)nc4c3F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5822239
- Molecular weight: 538.55
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.9
- LogP: 4.47
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
- Properties:
- ChEMBL ID: CHEMBL295124
- Preferred name: BERBERINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 336.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.1
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.25
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6970; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
- Properties:
- ChEMBL ID: CHEMBL400345
- Preferred name: COLUMBAMINE
- Molecule type: Small molecule
- Molecular weight: 338.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.8
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of urease
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CNc1ccc(N2CCOCC2)nc1)N/N=c1\sc(-c2ccc(Cl)cc2)cn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2298335
- Molecule type: Small molecule
- Molecular weight: 521.05
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.78
- LogP: 4.13
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2370; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: O=C(CNc1ccc(N2CCOCC2)nc1)NNC(=S)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2298334
- Molecule type: Small molecule
- Molecular weight: 386.48
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 90.55
- LogP: 1.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases
- Target name: Beta-lactamase TEM
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCC4)C(=O)N12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL124416
- Molecule type: Small molecule
- Molecular weight: 311.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.26
- LogP: -3.28
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL122450
- Molecule type: Small molecule
- Molecular weight: 367.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.74
- LogP: -2.22
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 9