jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability of the compound in phosphate buffer at pH 2 measured upto 120 mins by HPLC-DAD analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4748353
- Molecule type: Unknown
- Molecular weight: 411.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 4.23
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## 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: COc1ccc(CCN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4785676
- Molecule type: Unknown
- Molecular weight: 380.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 98.98
- LogP: 2.48
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FABP4 in mouse 3T3L1 cells assessed as inhibition of forskolin-stimulated lipolysis by measuring free glycerol at 1 to 25 uM incubated for 24 hrs followed by forskolin stimulation and measured after 2 hrs
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Fatty acid-binding protein, adipocyte
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL247920
- Molecule type: Small molecule
- Molecular weight: 474.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 6.9
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.27

## 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(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2
- Properties:
- ChEMBL ID: CHEMBL4632369
- Molecule type: Unknown
- Molecular weight: 365.82
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 5.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus monkey striatum
- Assay organism: Cercopithecidae
- Assay tissue: Striatum
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL81525
- Molecule type: Small molecule
- Molecular weight: 279.77
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.63; units nM; pChEMBL 8.79

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL2079586
- Molecule type: Small molecule
- Molecular weight: 277.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Cc1c(OCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
- Properties:
- ChEMBL ID: CHEMBL2392936
- Molecule type: Small molecule
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2710; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1CCCN1CCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1C
- Properties:
- ChEMBL ID: CHEMBL2393073
- Molecule type: Small molecule
- Molecular weight: 435.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.98
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of lipid metabolism in human HepG2 cells assessed as reduction in total lipid accumulation at 10 uM incubated for 24 hrs by oil red O staining based inverted microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1544
- Preferred name: LIOTHYRONINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 650.98
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.78
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.43

## 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: COc1cc(F)cc(C(=O)c2cc(C)c(Oc3ccc4c(O)c(C(=O)NCC(=O)O)nc(OC)c4c3)c(C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5200322
- Molecular weight: 548.52
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 144.28
- LogP: 4.55
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse CT26 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: CT26
- Target name: CT26
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL566757
- Preferred name: DAPORINAD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 391.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 3.93
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5555647
- Molecular weight: 1095.37
- Heavy atoms: 78
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 239.95
- LogP: 5.53
- Rotatable bonds: 29
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity constant Kd(nM) in rat brain cerebral cortex homogenates.
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN1C[C@]2(COC(=O)c3cc([125I])ccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
- Properties:
- ChEMBL ID: CHEMBL2113668
- Molecule type: Small molecule
- Molecular weight: 806.71
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 144.3
- LogP: 2.64
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: [3H]c1cccc(N2C(=O)C[C@H](C)C2=O)c1C(=O)OC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]13)[C@H]4N(CC)C2
- Properties:
- ChEMBL ID: CHEMBL2094019
- Preferred name: METHYLLYCACONITINE[3H] MLA
- Molecule type: Small molecule
- Molecular weight: 684.82
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 144.3
- LogP: 2.04
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 2 units of Leishmania donovani MHOM/IN/1978/UR6 DNA topoisomerase 1-mediated supercoiled pGEM4Z DNA relaxation at 5 to 10 uM preincubated for 10 mins prior to DNA addition by agarose gel electrophoresis
- Assay organism: Leishmania donovani
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## 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=C[C@H]1[C@H](OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(-c4cccc(O)c4)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)OCC2C(=O)OCC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1095010
- Preferred name: AMAROGENTIN
- Molecule type: Small molecule
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 201.67
- LogP: 0.79
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antialzheimer activity in APP/PS1 transgenic AD mouse model assessed as decrease in amyloid beta (1 to 42) level administered intravenously once every 2 days for 10 times and measured on day 30 by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(C(=O)NCCn3cc(CCC[N+]4=C(/C=C/C5=C6Oc7cc(OC(=O)C8CC8)ccc7C=C6CCC5)C(C)(C)c5ccccc54)nn3)c2)c1.[I-]
- Properties:
- ChEMBL ID: CHEMBL5512588
- Molecular weight: 1159.18
- Heavy atoms: 78
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 159.79
- LogP: 7.53
- Rotatable bonds: 21
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.03

## 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#CCCC[N+]1=C(/C=C/C2=C3Oc4cc(OC(=O)C5CC5)ccc4C=C3CCC2)C(C)(C)c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5517970
- Molecular weight: 631.55
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.54
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium smegmatis
- Assay organism: Mycolicibacterium smegmatis
- Target name: Mycolicibacterium smegmatis
- Target type: ORGANISM
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(C)cc(OCC(=O)Nc3ccccc3Cl)c2c1
- Properties:
- ChEMBL ID: CHEMBL3805907
- Molecule type: Small molecule
- Molecular weight: 356.81
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.74

## 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: COc1ccc2nc(C)cc(OCC(=O)NCCc3ccc(OC)c(OC)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4211652
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.91
- LogP: 3.31
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of T3SS-dependent SipA secretion in Salmonella Typhimurium
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCN3CCN(CCN4C(=O)/C(=C/c5cc(OC)c(O)c(OC)c5)S/C4=N\c4ccccc4)CC3)C2=O)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL505229
- Molecule type: Small molecule
- Molecular weight: 851.02
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 149.2
- LogP: 6.66
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44000; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCCCCNC(=O)CN3C(=O)/C(=C/c4cc(OC)c(O)c(OC)c4)S/C3=N\c3ccccc3)C2=O)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL499645
- Molecule type: Small molecule
- Molecular weight: 852
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 171.82
- LogP: 7.72
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glutamate receptor ionotropic kainate
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL268284
- Molecule type: Small molecule
- Molecular weight: 330.26
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 140.23
- LogP: 0.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: O=C(O)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL305534
- Molecule type: Small molecule
- Molecular weight: 344.28
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 140.23
- LogP: 0.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO cells membrane by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)cc1C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2170549
- Molecule type: Small molecule
- Molecular weight: 398.59
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9.6; units nM; pChEMBL 8.02

## Query Molecule B
- Canonical SMILES: CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1C
- Properties:
- ChEMBL ID: CHEMBL2170542
- Molecule type: Small molecule
- Molecular weight: 304.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HRV 1B infected in human HeLa cells after 72 hrs by plaque reduction assay
- Assay organism: Human rhinovirus 1B
- Assay cell type: HeLa
- Target name: rhinovirus A1B
- Target type: ORGANISM
- Target organism: rhinovirus A1B

## Reference Molecule A
- Canonical SMILES: c1ccc(CCC2COc3ccccc3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4083884
- Molecule type: Small molecule
- Molecular weight: 238.33
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 3.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 490; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: C1=C(CCc2ccccc2)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4070591
- Molecule type: Small molecule
- Molecular weight: 236.31
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus A/California/04/2009 (H1N1) N-terminal his tagged domain of PA endonuclease expressed in Escherichia coli BL21 (DE3) cells
- Assay organism: Influenza A virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2C(=O)O)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5592784
- Molecular weight: 620.47
- Heavy atoms: 44
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 290.43
- LogP: 0.23
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29150; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2C(=O)O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5564437
- Molecular weight: 620.47
- Heavy atoms: 44
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 290.43
- LogP: 0.23
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.56