jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aldose reductase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1645380
- Molecule type: Small molecule
- Molecular weight: 355.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.91
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10690.55; units nM; pChEMBL 4.97
- type IC50; relation =; value 10.7; units nM; pChEMBL 7.97

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)/C(=C/c2cccc3ccccc23)S1
- Properties:
- ChEMBL ID: CHEMBL1348329
- Molecule type: Small molecule
- Molecular weight: 255.3
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 3.16
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human KV2.1 stably expressed in HEK293 cells at 1 uM by whole cell patch-clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Potassium voltage-gated channel subfamily B member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(C(=O)NC(C)C)cc1C(=O)NCc1cccc(-c2nccs2)c1
- Properties:
- ChEMBL ID: CHEMBL5570146
- Molecular weight: 423.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.57

## 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: CCOc1ccc(NC(=O)c2ccccc2)cc1C(=O)NCc1cccc(-c2nccs2)c1
- Properties:
- ChEMBL ID: CHEMBL5589810
- Molecular weight: 457.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 5.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TSHR (unknown origin) stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Thyrotropin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1515891
- Molecule type: Small molecule
- Molecular weight: 523.59
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 5.7
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1332208
- Molecule type: Small molecule
- Molecular weight: 497.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.04
- LogP: 5.59
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NOCc1coc(-c2ccccc2)n1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5572470
- Molecular weight: 430.34
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.28
- LogP: 4.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 118; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: O=C(NOCCN1CCOCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5575926
- Molecular weight: 386.33
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.72
- LogP: 1.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
- Properties:
- ChEMBL ID: CHEMBL111545
- Molecule type: Small molecule
- Molecular weight: 399.56
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.26
- LogP: 5.72
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 113; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC(F)(F)F)c1CCC
- Properties:
- ChEMBL ID: CHEMBL2112931
- Molecule type: Small molecule
- Molecular weight: 453.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.26
- LogP: 6.27
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human LoVo cells assessed as late apoptotic cells at 15 uM after 24 hrs by APC-Annexin-V/propidium iodide staining based flow cytometric method relative to control
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OP(=O)(CCCCCCN=C=S)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL4092545
- Molecule type: Small molecule
- Molecular weight: 307.4
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.89
- LogP: 4.69
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- 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[S+]([O-])CCCCN=C=S
- Properties:
- ChEMBL ID: CHEMBL48802
- Preferred name: SULFORAPHANE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 177.29
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.42
- LogP: 1.25
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glutathione S-transferase A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL556598
- Molecule type: Protein
- Molecular weight: 1812.07
- Heavy atoms: 127
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 23
- TPSA: 740.5
- LogP: -5.67
- Rotatable bonds: 57
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1700; units nM; pChEMBL 5.77
- type Ki; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL557211
- Molecule type: Protein
- Molecular weight: 1778.06
- Heavy atoms: 124
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 23
- TPSA: 740.5
- LogP: -5.87
- Rotatable bonds: 57
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Melanocortin receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2448525
- Molecule type: Protein
- Molecular weight: 2326.7
- Heavy atoms: 164
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 31
- TPSA: 898.33
- LogP: -6.33
- Rotatable bonds: 53
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 63300; units nM; pChEMBL 4.2; comment Agonist

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2369131
- Molecule type: Protein
- Molecular weight: 2326.7
- Heavy atoms: 164
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 31
- TPSA: 898.33
- LogP: -6.33
- Rotatable bonds: 53
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro anti-HIV activity against HIV-1 IIIB infected in MT-4 cells using MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(Cl)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL194923
- Molecule type: Small molecule
- Molecular weight: 369.85
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.32
- LogP: 5
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9110; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(C)c(OC)c(C(=O)OC)c1
- Properties:
- ChEMBL ID: CHEMBL198050
- Molecule type: Small molecule
- Molecular weight: 407.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.62
- LogP: 4.44
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to ERalpha receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F
- Properties:
- ChEMBL ID: CHEMBL3623003
- Molecule type: Small molecule
- Molecular weight: 406.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 56.33
- LogP: 5.35
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## 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: OCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3622992
- Molecule type: Small molecule
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 39.26
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Schistosoma mansoni recombinant NAD+ glycohydrolase expressed in Pichia pastoris by continuous fluorometric method
- Assay organism: Schistosoma mansoni
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1
- Properties:
- ChEMBL ID: CHEMBL404515
- Preferred name: CYANIDIN
- Molecule type: Small molecule
- Molecular weight: 287.25
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 112.45
- LogP: 2.91
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL413552
- Preferred name: QUERCETAGETIN
- Molecule type: Small molecule
- Molecular weight: 318.24
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 151.59
- LogP: 1.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Hydroxyl radical scavenging activity by chemiluminescence technique in mouse thymus cells
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(CCC(=O)[O-])C12C3=C4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c(c5c8c(c%15%18)c%139)C4(NCCC(=O)[O-])C4C=%17C5(NCCC(=O)[O-])C(=C8c9c1c1c%13c%15c%17c%18c%19c%20c%21c(c8c%19c9%15)C5C=%16C%21(NCCC(=O)[O-])C%14C%12(NCCC(=O)[O-])C%20C%18(NCCC(=O)[O-])C%11C5(NCCC(=O)[O-])C%17C%13=C(C6(NCCC(=O)[O-])C31)C7(NCCC(=O)[O-])C%105)C42.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL410076
- Molecule type: Small molecule
- Molecular weight: 1734.37
- Heavy atoms: 124
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 27
- TPSA: 460.65
- LogP: -35.41
- Rotatable bonds: 36
- Ring count: 32
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 96200; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: CN(CCC(=O)[O-])C12C3=c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c4c4c5c8c(c%139)c(c%14%18)c%194)C4(NCCC(=O)[O-])C5=c8c9c(c-%16c%13c%14c%16c(c-%11c%11c%18c(c%19c1c(c8c(c9%14)c%19c%18%16)C34)=C(C62)C7(NCCC(=O)[O-])C%11%10)C%13C%12%15NCCC(=O)[O-])C%17C5%20NCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL407287
- Molecule type: Small molecule
- Molecular weight: 1290.07
- Heavy atoms: 96
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 252.01
- LogP: -14
- Rotatable bonds: 20
- Ring count: 32
- Aromatic rings: 15
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against ring stage Plasmodium falciparum 3D7 infected in human erythrocytes assessed as inhibition of parasite growth incubated for 24 hrs by SYBR Green I dye based fluorescence assay
- Assay organism: Plasmodium falciparum
- Assay cell type: Erythrocyte
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(CNC(=O)[C@H](O)C(C)(C)CO)no1
- Properties:
- ChEMBL ID: CHEMBL4852828
- Molecule type: Unknown
- Molecular weight: 298.38
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.59
- LogP: 1.4
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.6

## 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: CCCCCn1cc(CNC(=O)[C@H](O)C(C)(C)CO)nn1
- Properties:
- ChEMBL ID: CHEMBL3291280
- Molecule type: Small molecule
- Molecular weight: 298.39
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.27
- LogP: 0.46
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of prostaglandin synthetase
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL516547
- Molecule type: Small molecule
- Molecular weight: 435.55
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.46
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CNC(=O)c1c(C)c2c(c(C(=O)NC)c1-c1ccc(Cl)cc1)Nc1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL463429
- Molecule type: Small molecule
- Molecular weight: 437.95
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 70.23
- LogP: 5.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.64