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 HIV-1 integrase-mediated 3'-processing
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(O)c(O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL18276
- Molecule type: Small molecule
- Molecular weight: 218.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.04
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58400; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: O=C(NCCCNC(=O)c1ccc2c(O)c(O)ccc2c1)c1ccc2c(O)c(O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL18635
- Molecule type: Small molecule
- Molecular weight: 446.46
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 139.12
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of abstinence syndrome in morphine-dependent rhesus monkey at 1 mg/kg
- Assay organism: Macaca mulatta
- Target name: Rhesus monkey
- Target type: ORGANISM
- Target organism: Macaca mulatta

## Reference Molecule A
- Canonical SMILES: Br.CC1N(C)C2CCCC1(c1cccc(O)c1)C2
- Properties:
- ChEMBL ID: CHEMBL3251424
- Molecule type: Small molecule
- Molecular weight: 312.25
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.86

## 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: CC(=O)Oc1cccc(C23CCCC(C2)N(C)C3C)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3251436
- Molecule type: Small molecule
- Molecular weight: 309.84
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.55
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition of radioligand binding to cloned somatostatin receptor hSSTR5
- Target name: Somatostatin receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL421493
- Molecule type: Protein
- Molecular weight: 932.14
- Heavy atoms: 65
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 299.96
- LogP: 0.42
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.95; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3350037
- Molecule type: Small molecule
- Molecular weight: 1019.26
- Heavy atoms: 71
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 332.22
- LogP: -0.81
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 9.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: toxic
- Assay description: Growth inhibition of Pseudomonas aeruginosa PAO1 at 512 uM by CLSI-based broth microdilution method
- Assay organism: Pseudomonas aeruginosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCNCc1c(O)c(=O)cc(C)n1C
- Properties:
- ChEMBL ID: CHEMBL4757351
- Molecule type: Unknown
- Molecular weight: 238.33
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.26
- LogP: 1.68
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.74

## 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 GI; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: CCCCCC(=O)NCc1c(O)c(=O)cc(C)n1C
- Properties:
- ChEMBL ID: CHEMBL4790162
- Molecule type: Unknown
- Molecular weight: 266.34
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.33
- LogP: 1.6
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in human liver microsomes at 1 uM incubated for 15 mins by by liquid chromatography-mass spectrometry
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5183142
- Molecular weight: 729.17
- Heavy atoms: 48
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 242.96
- LogP: 0.65
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5204457
- Molecular weight: 769.24
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 234.17
- LogP: 1.52
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to purified C57BL/6 mouse cerebral cortex mitochondrial complex 1 assessed as labelling of 51 kDa sub unit at 10 uM in presence of ZCM-I-1 incubated for 45 mins under irradiation by SDS-PAGE analysis
- Assay organism: Mus musculus
- Assay tissue: Cortex
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(CCNC(=O)C(CCC3(CCc4cn(CCOCCOCCNC(=O)CCCCC5SCC6NC(=O)NC65)nn4)N=N3)C(=O)CCc3ccc(O)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4761873
- Molecule type: Unknown
- Molecular weight: 901.1
- Heavy atoms: 64
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 235.54
- LogP: 4.4
- Rotatable bonds: 29
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## 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: COc1ccc2[nH]cc(CCNC(=O)C(CCC3(CCc4cn(CCCNc5ccc([N+](=O)[O-])c6nonc56)nn4)N=N3)C(=O)CCc3ccc(O)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4749182
- Molecule type: Unknown
- Molecular weight: 763.82
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 240.94
- LogP: 5.47
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: DNA topoisomerase 2-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CNCCCNCCCNCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL4247400
- Molecule type: Small molecule
- Molecular weight: 627.74
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 174.66
- LogP: 1.13
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.11

## 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: N[C@@H](CCCCNC(=O)c1ccc2nc3c4cccnc4c(=O)cc-3oc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4788620
- Molecule type: Unknown
- Molecular weight: 420.43
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 2.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity against hydrogen peroxide induced DNA damage in Jurkat T cells
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(CCc3ccc(O)c(O)c3)c1O)CCC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL201538
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 4.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1c(C)c(C)c2c(c1NC(=O)/C=C/c1ccc(O)c(O)c1)CCC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL197758
- Molecule type: Small molecule
- Molecular weight: 397.47
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.02
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of chronic morphine-induced microglia activation in Balb/c mouse assessed as reduction in Iba1 expression in brain ventral tegmental area region at 0.2 mg/kg,ip administrated for 6 consecutive days by immunofluorescence staining based analysis
- Assay organism: Mus musculus
- Assay cell type: Microglia
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)C=C[C@]3(O)[C@@H]1C5
- Properties:
- ChEMBL ID: CHEMBL5542409
- Molecular weight: 299.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 0.52
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## 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=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5
- Properties:
- ChEMBL ID: CHEMBL3577577
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PTP pNPP Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in DMG buffer (50 mM DMG, pH 7, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration of 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a Spectra Max Plus 384 Microplate Spectrophotometer (Molecular Devices). For compound 10, the final TC-PTP concentration was 0.04 nM. The reactions were incubated at room temperature for 30 min and quenched with 5N NaOH. The absorbance at 405 nm was read on the SpectraMax Plus 384 Microplate Spectrophotometer. For the reversibility test, the enzyme was incubated with the inhibitor at room temperature for 30 min before pNPP was added to initiate the reaction. The reaction was then incubated at room temperature.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(C(=O)NCCCCC(NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(C)=O)C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3911307
- Molecule type: Small molecule
- Molecular weight: 596.57
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 187.92
- LogP: 2.09
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8; comment 354238

## Query Molecule B
- Canonical SMILES: CC(=O)NCCCCC(NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3982169
- Molecule type: Small molecule
- Molecular weight: 506.44
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 187.92
- LogP: 0.24
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BDF1 mouse allografted with mouse L1210 cells assessed as reduction in survival at 1000 mg/kg, ip administered as single dose 24 hrs post-implantation measured up to 30 days relative to control
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1CO.Cl
- Properties:
- ChEMBL ID: CHEMBL3272834
- Molecule type: Small molecule
- Molecular weight: 500.08
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.66
- LogP: 4.83
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1CO.Cl
- Properties:
- ChEMBL ID: CHEMBL3272828
- Molecule type: Small molecule
- Molecular weight: 387.86
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.66
- LogP: 1.71
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: P70S6K Enzyme Assay: P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) was mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.01% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction was incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide was analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively. Product peaks were resolved before substrate peaks on the resulting chromatograms.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)C[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4111671
- Molecule type: Small molecule
- Molecular weight: 488.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.52
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.9; units nM; pChEMBL 8.31; comment 544316

## Query Molecule B
- Canonical SMILES: Nc1ncnc(N2CCN(C(CN3CCC3)c3ccc4c(c3)CCCC4)CC2)c1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3982276
- Molecule type: Small molecule
- Molecular weight: 486.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.52
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells assessed as effect on cell morphology at 300 nM after 48 hrs by time-lapse microscopy
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1[nH]c2ccc(Br)cc2c1Sc1cc(O)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL585718
- Molecule type: Small molecule
- Molecular weight: 438.3
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.78
- LogP: 4.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: COC(=O)c1[nH]c2ccc(OC)cc2c1C(=O)c1cc(O)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL566696
- Molecule type: Small molecule
- Molecular weight: 385.37
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.08
- LogP: 2.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cell-Based Assay: The ability of representative disclosed to block influenza infection was assessed in a cell-based assay using A549 human epithelial cells (ATCC CCL-185). Briefly, a spatial infection model for testing drug efficacy and influenza replication was adapted from Lam et al. (Biotechnol Bioeng. (2005) 90(7):793-804). A549 cells were plated on Lab-Tek two well Permanox slides (Nalge Nunc International, Rochester, N.Y.) and allowed to become nearly confluent during an overnight incubation. Culture media used in these experiments was as described above, i.e. in DMEM supplemented with 5% fetal bovine serum, 100 U/ml penicillin, and 100 ug/ml streptomycin. Following overnight incubation, the cells were then washed three times with PBS, and 2 ml of a binary mixture of 2% agar and 2xMEM (with 100 U/ml penicillin, 100 ug/ml streptomycin, 2 mM L-glutamine, and 1xMEM vitamin solution (e.g. Gibco Cat. No. 111120 for 100x solution) was added to the cells.
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Phospholipase D1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL492797
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 3.55
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68; comment 431673

## Query Molecule B
- Canonical SMILES: C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@@H]1C[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3947795
- Molecule type: Small molecule
- Molecular weight: 497.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.43