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 human ERG expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@H](CNC1CCCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL3099393
- Molecule type: Small molecule
- Molecular weight: 480.24
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 37.19
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## 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: O[C@H](CNC1CCCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL3099394
- Molecule type: Small molecule
- Molecular weight: 480.24
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 37.19
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant DAAO by stopped flow spectrophotometric analysis in presence of FAD
- Assay organism: Homo sapiens
- Target name: D-amino-acid oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1oc2ccccc2cc1O
- Properties:
- ChEMBL ID: CHEMBL150372
- Preferred name: 3-HYDROXYCOUMARIN
- Molecule type: Small molecule
- Molecular weight: 162.14
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 1.5
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2sccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL507614
- Molecule type: Small molecule
- Molecular weight: 167.19
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 1.93
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline incubated for 15 mins prior to substrate addition measured after 45 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Nitric oxide synthase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(Nc1ccc2c(c1)N(C1CCOCC1)CC2)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL1955934
- Molecule type: Small molecule
- Molecular weight: 327.45
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.35
- LogP: 3.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84800; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: N=C(Nc1ccc2c(c1)N(CCN1CC[C@@H](O)C1)CC2)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL1955936
- Molecule type: Small molecule
- Molecular weight: 356.5
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 62.59
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells by MTT 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: C/C1=C/C(=O)C[C@@H](C)CC/C(C(C)(C)O)=C\C=C(/C)CCC1
- Properties:
- ChEMBL ID: CHEMBL483895
- Preferred name: GRANDILOBATIN E
- Molecule type: Small molecule
- Molecular weight: 304.47
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 5.14
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.73

## 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: C/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)(C)O)CC[C@H](C)CC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL483696
- Preferred name: GRANDILOBATIN B
- Molecule type: Small molecule
- Molecular weight: 320.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.83
- LogP: 4.35
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ACMSD in human primary hepatocytes assessed as increase in intracellular NAD+ levels at 5 uM after 48 hrs by NAD/NADH-Glo assay
- Assay organism: Homo sapiens
- Target name: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2cccs2)nc(SCc2cccc(CC(=O)O)c2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4071212
- Molecule type: Small molecule
- Molecular weight: 383.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.84
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.5

## 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: N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nnn[nH]3)c2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4072240
- Molecule type: Small molecule
- Molecular weight: 393.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1cc(C2=CC(c3ccc(N(C)C)cc3)N(C(=O)c3ccncc3)N2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2282613
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.7
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mouse kappa opioid receptor expressed in CHO cell membranes assessed as reduction in U50,488H induced [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.O=C(Cc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL5085221
- Molecule type: Unknown
- Molecular weight: 487
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.17
- LogP: 2.7
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13.3; units nM; pChEMBL 7.88

## Query Molecule B
- Canonical SMILES: Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL5074403
- Molecule type: Unknown
- Molecular weight: 489.04
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.03
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Synergistic potentiation of ciprofloxacin-induced antimicrobial activity against wild type Staphylococcus aureus ATCC 25923 at 0.78 to 100 ug/ml by microdilution method based Checkerboard assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3c(OC)cc(OC)cc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4175014
- Molecule type: Small molecule
- Molecular weight: 558.68
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 71.51
- LogP: 6.16
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.2

## 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: CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3cccc(OC)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4171241
- Molecule type: Small molecule
- Molecular weight: 421.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 55.85
- LogP: 3.98
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kbeta (unknown origin) after 40 mins by kinase-Glo reagent based luminescence assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: Oc1ccc(-c2n[nH]cc2-c2ccc(Cl)c(Cl)c2)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL4280001
- Molecule type: Small molecule
- Molecular weight: 337.16
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 89.37
- LogP: 4.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Staphylococcus aureus ClpCP at 100 uM using ssrA degradation tagged fluorescent GFP substrate in presence of ATP regeneration system pre-incubation for 15 mins before substrate addition by fluorescence assay
- Assay organism: Staphylococcus aureus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)Oc2cc3c(cc2C1c1ccc(OCc2ccc(F)cc2)cc1)OCO3
- Properties:
- ChEMBL ID: CHEMBL4558636
- Molecule type: Unknown
- Molecular weight: 416.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.73
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## 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: COC(=O)c1ccc(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1333576
- Molecule type: Small molecule
- Molecular weight: 374.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 80.29
- LogP: 3.04
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-ulcerative colitis activity in DSS-induced BALB/c mouse ulcerative colitis model assessed as decrease in spleen weight at 50 mg/kg administrated for 14 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL485818
- Preferred name: BAICALIN
- Molecule type: Small molecule
- Molecular weight: 446.36
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 187.12
- LogP: 0.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## 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: COc1ccc2cc3[n+](cc2c1OCCCCOC(=O)[C@H]1O[C@@H](Oc2cc4oc(-c5ccccc5)cc(=O)c4c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)CCc1cc2c(cc1-3)OCO2
- Properties:
- ChEMBL ID: CHEMBL4741541
- Molecule type: Unknown
- Molecular weight: 822.8
- Heavy atoms: 60
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 216.92
- LogP: 3.86
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 1
- Fraction Csp3: 0.3
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human K562 cells at 5 uM after 16 hrs in presence of NAC by propidium iodide staining-based flow cytometric method
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2ccccc2c1=N
- Properties:
- ChEMBL ID: CHEMBL4101545
- Molecule type: Small molecule
- Molecular weight: 381.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.67
- LogP: 6.42
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.44

## 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: Cl.N=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4097290
- Molecule type: Small molecule
- Molecular weight: 368.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.67
- LogP: 5.25
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## 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: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 infected in erythrocytes assessed as inhibition of [3H]-hypoxanthine incorporation after 6 days
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCCC(=O)OC)CCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL3605029
- Molecule type: Small molecule
- Molecular weight: 752.81
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 212.86
- LogP: 2.68
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8600; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL3605032
- Molecule type: Small molecule
- Molecular weight: 1111.19
- Heavy atoms: 78
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 280.29
- LogP: 5.45
- Rotatable bonds: 33
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Benzimidalzole-resistant Cercospora beticola isolate 18-11 at 0 to 1000 ppm after 14 days by agar dilution method
- Assay organism: Cercospora beticola
- Target name: Cercospora beticola
- Target type: ORGANISM
- Target organism: Cercospora beticola

## Reference Molecule A
- Canonical SMILES: C#CCOc1c(Cl)cc(N/C=N/OC)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2287064
- Molecule type: Small molecule
- Molecular weight: 273.12
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.85
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## 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: C#CCOc1cc(N/C=N/OC)cc(Cl)c1OCC#C
- Properties:
- ChEMBL ID: CHEMBL2287065
- Molecule type: Small molecule
- Molecular weight: 292.72
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.08
- LogP: 2.37
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Thermotoga maritima HK853 preincubated for 30 mins followed by B-ATPgammaS addition after 1 hr in dark by in-gel fluorescence analysis
- Assay organism: Thermotoga maritima
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL151
- Preferred name: LUTEOLIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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 15100; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: Nc1nc2ccc(Oc3ccc4nc(N)sc4c3)cc2s1
- Properties:
- ChEMBL ID: CHEMBL4209595
- Molecule type: Small molecule
- Molecular weight: 314.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.05
- LogP: 3.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.92