jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of STAT3 phosphorylation in human A549 cells assessed as decrease in IL-6 stimulated STAT3 phosphorylation at 0.5 to 3 uM preincubated for 1 hr followed by IL-6 stimulation and measured after 1 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](O)c1cc2c(o1)-c1cccc(O)c1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5398786
- Molecular weight: 258.23
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.76

## 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: CC(=O)c1cc2c(o1)-c1ccccc1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4171066
- Molecule type: Small molecule
- Molecular weight: 240.21
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 2.53
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Calcium/calmodulin-dependent protein kinase type II using autocamtide as substrate
- Target name: CaM kinase II
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c2ccccc2c2c3c(c4c5ccc(Br)cc5[nH]c4c21)C(=O)NC3=O
- Properties:
- ChEMBL ID: CHEMBL293898
- Molecule type: Small molecule
- Molecular weight: 418.25
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.89
- LogP: 4.61
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 174; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
- Properties:
- ChEMBL ID: CHEMBL64758
- Molecule type: Small molecule
- Molecular weight: 404.22
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 77.75
- LogP: 4.6
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MET (unknown origin) at 1 uM by kinase-glo luminescent assay relative to control
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ccc(NC(=O)Nc2ccc(-c3nc(-c4ccc(CN5CCN(S(C)(=O)=O)CC5)s4)nc(N4CCOCC4)n3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5273431
- Molecular weight: 638.78
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 150.71
- LogP: 2.56
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.29

## 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: CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccn[nH]5)cc4)nc(N4CCOCC4)n3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL5272452
- Molecular weight: 624.75
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 161.57
- LogP: 2.55
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.27

## 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: Antiproliferative activity against human MGHU1 cells expressing wild-type p53 assessed as decrease in cell viability after 3 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: EJ
- Target name: EJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCNc1nc(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4528700
- Molecule type: Unknown
- Molecular weight: 381.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.01
- LogP: 3.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16800; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CCN(CC)c1nc(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4448614
- Molecule type: Unknown
- Molecular weight: 399.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.22
- LogP: 4.73
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of protein synthesis in Escherichia coli S30 extracts by coupled transcription-translation assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc4c(c3)CCC4)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL219527
- Molecule type: Small molecule
- Molecular weight: 438.58
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 161.26
- LogP: -0.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL219806
- Molecule type: Small molecule
- Molecular weight: 467.41
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 161.26
- LogP: 0.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immuno-adjuvant activity in recombinant Porphyromonas gingivalis HagB-immunized BALB/c mouse assessed as potentiation of antibody response to rHagB by measuring increase in serum anti-rHagB IgG1 activity at 100 ug, sc administered immediately and on day 14, 28 and measured at week 2 to 4 by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4[C@]3(C)C=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4455989
- Molecule type: Unknown
- Molecular weight: 1673.76
- Heavy atoms: 116
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 39
- TPSA: 623.72
- LogP: -7.11
- Rotatable bonds: 20
- Ring count: 13
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.02

## 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: CCCCCCCCCCCCNC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4455594
- Molecule type: Unknown
- Molecular weight: 1841.1
- Heavy atoms: 128
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 39
- TPSA: 615.52
- LogP: -3.15
- Rotatable bonds: 31
- Ring count: 13
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxic concentration against P388 murine leukemia cells was determined
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cc(F)ccc2n1C1OC(CO)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL297357
- Molecule type: Small molecule
- Molecular weight: 505.46
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 157.04
- LogP: 1.42
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1036; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)c2c1c1c3ccc(F)cc3[nH]c1c1c2c2ccc(F)cc2n1C1OC(CO)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL41431
- Molecule type: Small molecule
- Molecular weight: 523.45
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 157.04
- LogP: 1.56
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of YANK2
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase 32B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## 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 % Control; relation =; value 87; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4456123
- Preferred name: BI 639667
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 451.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.84
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aeromonas hydrophila beta lactamase CphA at pH 8
- Assay organism: Aeromonas hydrophila
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Aeromonas hydrophila

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL72628
- Preferred name: 2-PICOLINIC ACID
- Molecule type: Small molecule
- Molecular weight: 123.11
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 0.78
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccnc(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL316034
- Molecule type: Small molecule
- Molecular weight: 167.12
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 87.49
- LogP: 0.48
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human LDH-A using NADH as substrate after 5 mins by calorimetric assay relative to control
- Assay organism: Homo sapiens
- Target name: L-lactate dehydrogenase A chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc2cc(-c3ccccc3)ccc2n1O
- Properties:
- ChEMBL ID: CHEMBL1688788
- Molecule type: Small molecule
- Molecular weight: 253.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10400; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
- Properties:
- ChEMBL ID: CHEMBL1688790
- Molecule type: Small molecule
- Molecular weight: 321.25
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 4.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IMPDH2 using inosine 5'-monophosphate as substrate by spectrophotometry
- Target name: Inosine-5'-monophosphate dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL866
- Preferred name: MYCOPHENOLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 320.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.06
- LogP: 2.73
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: COc1c(C)c2c(c(OC)c1C/C=C(\C)[C@@H](O)CC(=O)O)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL2017524
- Preferred name: PENICACID A
- Molecule type: Small molecule
- Molecular weight: 350.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.29
- LogP: 2.01
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards dopamine D2 receptor
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL131926
- Molecule type: Small molecule
- Molecular weight: 414.94
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.26; units nM; pChEMBL 8.9

## Query Molecule B
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL122533
- Molecule type: Small molecule
- Molecular weight: 413.95
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.59
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-c2ncc(C(=O)O)[se]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4278797
- Molecule type: Small molecule
- Molecular weight: 331.21
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 110.35
- LogP: 0.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 41.6; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(-c2ncc(C[Se]c3ccccc3)[se]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4282275
- Molecule type: Small molecule
- Molecular weight: 456.29
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.05
- LogP: 0.98
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human GPR41 in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Free fatty acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1773261
- Molecule type: Small molecule
- Molecular weight: 345.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.29
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1688463
- Molecule type: Small molecule
- Molecular weight: 346.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro Kinase Assay: In vitro kinase assays using LRRK WT and LRRK G2019S.
- Assay organism: Homo sapiens
- Target name: Leucine-rich repeat serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)Nc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3937482
- Molecule type: Small molecule
- Molecular weight: 402.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.44
- LogP: 3.54
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 334; units nM; pChEMBL 6.48; comment 409339

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)Nc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3916001
- Molecule type: Small molecule
- Molecular weight: 388.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.44
- LogP: 3.15
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6.48