jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 2',5'-phosphodiesterase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL1232461
- Preferred name: MOLIBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCn1cc(-c2nc3cc(Br)c(C(=O)N4CCO[C@@H](c5ccc(F)cc5)[C@@H]4CO)cc3n2C)c2ccc(C#N)cc21
- Properties:
- ChEMBL ID: CHEMBL4556129
- Molecule type: Unknown
- Molecular weight: 616.49
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.31
- LogP: 5.56
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-inflammatory activity in LPS induced mouse RAW264.7 cells assessed as inhibition of IL-1beta mRNA expression incubated for 12 hrs followed by LPS stimulation and measured after 6 hrs by RT-PCR method
- 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: CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5274804
- Molecular weight: 559.03
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 6.53
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5285913
- Molecular weight: 490.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 6.29
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis in presence of maltose neopentyl glycol
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(C(F)(F)F)cc(N3CCC(F)(F)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2441617
- Molecule type: Small molecule
- Molecular weight: 330.3
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 4.8
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 67100; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: c1cc(N2CCNCC2)ccn1
- Properties:
- ChEMBL ID: CHEMBL339069
- Molecule type: Small molecule
- Molecular weight: 163.22
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 0.49
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 3.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of potassium channel in human primary bronchial epithelial cells assessed as effect on short-circuit current at 10 uM after 10 mins by voltage clamp method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1nc(Nc2ccc3ncsc3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4087035
- Molecule type: Small molecule
- Molecular weight: 466.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 76.06
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.49

## 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: CNc1nc(Nc2ccccc2)nc(OCC(F)(F)C(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4079174
- Molecule type: Small molecule
- Molecular weight: 331.27
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 71.96
- LogP: 2.94
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CF1 albino mouse at 50 mg/kg, ip after 0.25 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(OCCCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3746955
- Molecule type: Small molecule
- Molecular weight: 399.92
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.5

## 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: Clc1ccc(OCCCCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3746908
- Molecule type: Small molecule
- Molecular weight: 413.94
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.7
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Rce1p in yeast membrane at 15 uM measured 20 mins post irradiation by pull-down-Western blot analysis
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NCCOCCOCCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2206301
- Molecule type: Small molecule
- Molecular weight: 1750.36
- Heavy atoms: 121
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 23
- TPSA: 483.38
- LogP: 5.67
- Rotatable bonds: 65
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- 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](NC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NCCOCCOCCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2206300
- Molecule type: Small molecule
- Molecular weight: 1723.29
- Heavy atoms: 119
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 23
- TPSA: 477.59
- LogP: 4.92
- Rotatable bonds: 62
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
- Assay organism: Homo sapiens
- Target name: N6-adenosine-methyltransferase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCNCc2ccccc2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5425385
- Molecular weight: 474.36
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 118.45
- LogP: 2.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 317; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ccn2[C@@H]1C[C@H](c2ccc3cc(CN4CCC5(CCC5)C4)[nH]c3c2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5405801
- Molecular weight: 472.59
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.22
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 2AP-labeled duplex RNA oligonucleotide ribosomal decoding site (unknown origin) by fluorescence spectrophotometry
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCC[C@H](O)C(=O)N[C@H]1C[C@@H](n2cc(CO)nn2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3113218
- Molecule type: Small molecule
- Molecular weight: 345.36
- Heavy atoms: 24
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 186.98
- LogP: -4.01
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: N[C@H]1C[C@@H](n2cc(CO)nn2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3113216
- Molecule type: Small molecule
- Molecular weight: 244.25
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 137.65
- LogP: -2.87
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human H460 cells
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(-c2ccc3ccccc3c2)nc2ccc(N3CCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL3310039
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.99
- LogP: 4.34
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(-c3ccc4ccccc4c3)[nH]c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3310040
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 3.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA (unknown origin) expressed in Escherichia coli DH5alpha interstrand cross-linking assessed as inhibition of NotI-induced DNA digestion at 1.5 to 8 uM incubated for 30 mins by agarose gel electrophoresis based restriction endonuclease digestion assay
- Assay organism: Not specified
- Target name: DNA
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H]2NCO[C@@H]2[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL217089
- Preferred name: DOXAZOLIDINE
- Molecule type: Small molecule
- Molecular weight: 555.54
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 181.08
- LogP: 0.63
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Negative allosteric modulation of human CB1 receptor expressed in CHO cell membranes assessed as decrease in CP55940-induced agonist activity at 1 uM after 90 mins by [35S]-GTPgammaS binding based liquid scintillation spectrometric method relative to control
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2cccc(N3CCCC3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL4764519
- Molecule type: Unknown
- Molecular weight: 408.89
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.18
- LogP: 5.12
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## 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: O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2cccc(N3CCCCC3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL4755708
- Molecule type: Unknown
- Molecular weight: 422.92
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.18
- LogP: 5.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 cell membrane after 10 seconds
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: P2Y purinoceptor 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
- Properties:
- ChEMBL ID: CHEMBL2419490
- Molecule type: Small molecule
- Molecular weight: 470.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 129.46
- LogP: 2.3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
- Properties:
- ChEMBL ID: CHEMBL3288123
- Molecule type: Small molecule
- Molecular weight: 526.68
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.23
- LogP: 4.01
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Lens of camera-type eye
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)CNS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL37054
- Molecule type: Small molecule
- Molecular weight: 215.23
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 0.05
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86700; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: Nc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL507525
- Molecule type: Small molecule
- Molecular weight: 300.29
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.42
- LogP: 2.05
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of membrane permeabilization in Escherichia coli K12 W3110 assessed as decrease in cell viability
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCC(=O)O[C@@H]1[C@@H](OC(=O)CC)[C@H]2O[C@H]3[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](O[C@H]4[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](O[C@H]5[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](O[C@H]6[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](O[C@H]7[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](O[C@H]8[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](O[C@H]9[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](O[C@@H]1[C@@H](Cn1cc(CN)nn1)O2)O[C@@H]9Cn1cc(CN)nn1)O[C@@H]8Cn1cc(CN)nn1)O[C@@H]7Cn1cc(CN)nn1)O[C@@H]6Cn1cc(CN)nn1)O[C@@H]5Cn1cc(CN)nn1)O[C@@H]4Cn1cc(CN)nn1)O[C@@H]3Cn1cc(CN)nn1
- Properties:
- ChEMBL ID: CHEMBL4455192
- Molecule type: Unknown
- Molecular weight: 2834.9
- Heavy atoms: 200
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 72
- TPSA: 1022.32
- LogP: -3.97
- Rotatable bonds: 56
- Ring count: 38
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.73
- 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: CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H]2O[C@H]3[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](O[C@H]4[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](O[C@H]5[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](O[C@H]6[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](O[C@H]7[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](O[C@H]8[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](O[C@H]9[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](O[C@@H]1[C@@H](Cn1cc(CN)nn1)O2)O[C@@H]9Cn1cc(CN)nn1)O[C@@H]8Cn1cc(CN)nn1)O[C@@H]7Cn1cc(CN)nn1)O[C@@H]6Cn1cc(CN)nn1)O[C@@H]5Cn1cc(CN)nn1)O[C@@H]4Cn1cc(CN)nn1)O[C@@H]3Cn1cc(CN)nn1
- Properties:
- ChEMBL ID: CHEMBL4472997
- Molecule type: Unknown
- Molecular weight: 3059.34
- Heavy atoms: 216
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 72
- TPSA: 1022.32
- LogP: 2.27
- Rotatable bonds: 72
- Ring count: 38
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1