jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human M14 cells at 10 uM by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: M14
- Target name: M14
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(-c3ccccn3)c(-c3ccccn3)n2CC(C)C)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3621588
- Molecule type: Small molecule
- Molecular weight: 468.6
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.06
- LogP: 6.66
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.29

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2C2CC2)cc1OC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3621589
- Molecule type: Small molecule
- Molecular weight: 464.61
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 7.94
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse BV-2 cells assessed as reduction in cell viability at 5 uM incubated for 24 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5583890
- Molecular weight: 505.62
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.93
- LogP: 6.64
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.21

## 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: O=C(NCCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5562554
- Molecular weight: 551.67
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.93
- LogP: 7.56
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Luciferin 4-monooxygenase
- Target type: SINGLE PROTEIN
- Target organism: Photinus pyralis

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(nc(CN3CCOCC3)n2CC(=O)c2ccccc2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL1304945
- Molecule type: Small molecule
- Molecular weight: 397.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 91.36
- LogP: 0.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- 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 EC50; relation >; value 112219; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(CO)NCC(O)COc1ccc2c(c1)CCC2
- Properties:
- ChEMBL ID: CHEMBL1345944
- Molecule type: Small molecule
- Molecular weight: 279.38
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.72
- LogP: 1.28
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory Activity Assay (Lab A): In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. Rhesus PDE2A3 was amplified from rhesus macaque brain cDNA (Biochain Institute, Hayward, Calif.) using primers based on human PDE2A sequence (accession NM_2599.3) where the forward primer containing a Kozak consensus was 5′-gccaccatggggcaggcatgtggc-3′ and the reverse primer was 5′-tcactcagcatcaaggctgca-3′. Amplification with Easy-A High-Fidelity PCR cloning enzyme (Stratagene, La Jolla, Calif.) was 95° C. for 2 minutes followed by thirty three cycles of 95° C. for 40 seconds, 52° C. for 30 seconds, and 72° C. for 2 minutes 48 seconds. Final extension was 72° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.3-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. A consensus sequence was developed from multiple clones and then deposited into GenBank (EU812167). AD293 cells (Stratagene, La Jolla, Calif.) with 70-80% confluency were transiently transfected with rhesus PDE2A3/pcDNA3.3-TOPO using Lipofectamine 2000 according to manufacturer specifications (Invitrogen, Carlsbad, Calif.). Cells were harvested 48 hours post-transfection and lysed by sonication (setting 3, 10×5 sec pulses) in a buffer containing 20 mM HEPES pH 7.4, 1 mM EDTA and Complete Protease Inhibitor Cocktail Tablets (Roche, Indianapolis, Ind.). Lysate was collected by centrifugation at 75,000×g for 20 minutes at 4° C. and supernatant utilized for evaluation of PDE2 activity.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc(N[C@H](C)c2ccc(C(F)(F)F)cc2)c2cnn(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL5800815
- Molecular weight: 335.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 194; units nM; pChEMBL 6.71; comment 902142

## Query Molecule B
- Canonical SMILES: CC(Nc1nc(Cl)nc2c1cnn2C)c1ccc(-n2cccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5991208
- Molecular weight: 353.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.45
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of microtubule disruption in human OVCAR3 cells assessed as change in microtubule architecture at 10 nM after 24 hrs by Alexa Fluor 647/DAPI staining based fluorescence microscopic method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4096396
- Molecule type: Small molecule
- Molecular weight: 584.62
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 145.53
- LogP: 2.65
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## 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: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of bronchodilation in A/J mouse assessed as reduction in sRaw values at 7.2 mg/kg administered as nebulized compound
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ncn2c1C1(CC1)N=C(c1ccccc1F)c1cc(Br)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL5406654
- Molecular weight: 426.25
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.48
- LogP: 4.31
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.66

## 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: O=C(O)c1ncn2c1C1(CCCC1)N=C(c1ccccc1F)c1cc(Br)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL5409367
- Molecular weight: 454.3
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.48
- LogP: 5.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
- Assay tissue: Dorsal root ganglion
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
- Properties:
- ChEMBL ID: CHEMBL17976
- Preferred name: RESINIFERATOXIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 628.72
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120.75
- LogP: 4.74
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.12; units nM; pChEMBL 9.92
- type Ki; relation =; value 4.4; units nM; pChEMBL 8.36

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@]12C[C@@H](C)C34OC(c5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
- Properties:
- ChEMBL ID: CHEMBL99940
- Molecule type: Small molecule
- Molecular weight: 614.69
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120.75
- LogP: 4.66
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 9.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant 5-lipoxygenase
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(Sc1nc(Cl)cc(Nc2cccc(Cl)c2)n1)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1089467
- Molecule type: Small molecule
- Molecular weight: 456.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 6.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.19

## 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: Cc1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1C
- Properties:
- ChEMBL ID: CHEMBL1091866
- Molecule type: Small molecule
- Molecular weight: 449.96
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 6.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Wolframin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 2657.47; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Dose Response Cell-Based Assay for Agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 373, 439 ]
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnc(-c2ccco2)o1)N(C1CCCCC1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1396471
- Molecule type: Small molecule
- Molecular weight: 389.52
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.37
- LogP: 4.92
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 110; units nM; pChEMBL 6.96; comment Active

## Query Molecule B
- Canonical SMILES: CCCc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1
- Properties:
- ChEMBL ID: CHEMBL1455786
- Molecule type: Small molecule
- Molecular weight: 318.46
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.34
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human RPMI-8226 cells measured after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5191468
- Molecular weight: 522.58
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.1
- LogP: 6.07
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 870; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as change in aggregation temperature at 500 uM by heating at 25 to 85 degC by differential static light scattering method
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase NSD2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4746649
- Molecule type: Unknown
- Molecular weight: 336.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 44.1
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## 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#Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4787424
- Molecule type: Unknown
- Molecular weight: 254.26
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.89
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL66552
- Preferred name: LOXOPROFEN SODIUM
- Molecule type: Small molecule
- Molecular weight: 268.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.2
- LogP: -1.54
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23500; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CC(C(=O)O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL1275941
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Counterscreen for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the parental CHO cell line. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504699, AID504701]
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1721971
- Molecule type: Small molecule
- Molecular weight: 394.88
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.84

## 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 IC50; relation >; value 49713; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1480014
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.89
- LogP: 4.72
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0