jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TAS2R46 expressed in human BEAS2B cells assessed as antiinflammatory activity by measuring reduction in PMA-induced superoxide anion generation at 1 uM preincubated for 1 hr followed by PMA addition and measured after 30 mins by cytochrome C reduction assay
- Assay organism: Homo sapiens
- Target name: Taste receptor type 2 member 46
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2C=C([C@H](C)C(=O)OCCc3ccccc3)CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3CC4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]35)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4642192
- Molecule type: Unknown
- Molecular weight: 600.8
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 6.21
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.4

## 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: CC1=C2C=C(C(C)NC(=O)N=[N+]=[N-])CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3CC4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]35)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4646364
- Molecule type: Unknown
- Molecular weight: 536.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.62
- LogP: 5.2
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 24 hrs by trypan blue assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4435399
- Molecule type: Unknown
- Molecular weight: 456.34
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.09
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(CN2CCC(n3cc(Cc4ccc(I)cc4)nn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4454347
- Molecule type: Unknown
- Molecular weight: 503.34
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.09
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition by colorimetric assay
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(-c2nc(CSc3nc4ccccc4s3)no2)cc1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5188821
- Molecular weight: 438.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 81.35
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## 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: CON(C)C(=O)c1ccc(-c2nc(CSc3nc4ccccc4s3)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL5280992
- Molecular weight: 412.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 81.35
- LogP: 4.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
- Properties:
- ChEMBL ID: CHEMBL2086410
- Molecule type: Small molecule
- Molecular weight: 406.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.56
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.11; units nM; pChEMBL 9.97

## Query Molecule B
- Canonical SMILES: O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H]3CCCc4cccc1c43)CC2
- Properties:
- ChEMBL ID: CHEMBL2088034
- Molecule type: Small molecule
- Molecular weight: 401.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.37
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human thrombin assessed as inhibition of band decaying corresponding to fibrinogen Aalpha chains at IC50 after 30 mins by SDS-PAGE analysis
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

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

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1934892
- Molecule type: Small molecule
- Molecular weight: 514.65
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 4.6
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1934897
- Molecule type: Small molecule
- Molecular weight: 556.3
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 5.61
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bordetella bronchiseptica NCTC 8344
- Assay organism: Bordetella bronchiseptica
- Target name: Bordetella bronchiseptica
- Target type: ORGANISM
- Target organism: Bordetella bronchiseptica

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(/C=N/N=C(\N)c2ccncc2)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL377496
- Molecule type: Small molecule
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.86
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(/C=N/N=C(\N)c2ccncc2)c(O)c(C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL372314
- Molecule type: Small molecule
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.86
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NB4 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: NB-4
- Target name: NB-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc2N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL523592
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 610; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CC1N=C(c2ccccc2)c2cc(NC(=O)CCCCCCC(=O)NO)ccc2N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL483245
- Molecule type: Small molecule
- Molecular weight: 450.54
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.1
- LogP: 3.67
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCc2cccc(C(F)(F)F)c2)N1
- Properties:
- ChEMBL ID: CHEMBL4647449
- Molecule type: Unknown
- Molecular weight: 446.85
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.82
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.35; units nM; pChEMBL 8.87

## Query Molecule B
- Canonical SMILES: Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCc2cccc(O)c2)N1
- Properties:
- ChEMBL ID: CHEMBL4648663
- Molecule type: Unknown
- Molecular weight: 394.86
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 111.05
- LogP: 2.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 9.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c nude mouse assessed as adverse effects at 8 mg/kg, iv of doxorubicin equivalents administered once a week on days 0, 7 and 14 measured after 1 week
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(SCCCSCC(P(=O)(O)O)P(=O)(O)O)C3=O)C(C)C)cc2)[C@H](O)[C@H](C)O1.N.N.N.N
- Properties:
- ChEMBL ID: CHEMBL2172262
- Molecule type: Small molecule
- Molecular weight: 1420.45
- Heavy atoms: 95
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 26
- TPSA: 598.12
- LogP: 3.43
- Rotatable bonds: 29
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.02

## 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)CC(SCCCSCC(P(=O)(O)O)P(=O)(O)O)C1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl.N.N.N.N
- Properties:
- ChEMBL ID: CHEMBL2172260
- Molecule type: Small molecule
- Molecular weight: 1151.59
- Heavy atoms: 74
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 23
- TPSA: 522.9
- LogP: 2.2
- Rotatable bonds: 21
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell growth measured for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccc(OC)cc2CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL5595487
- Molecular weight: 358.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18140; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCc1c-2nc(N)c(C#N)c1-c1ccc(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5568921
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.39
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H460 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/[N+](=O)[O-])cc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL596259
- Molecule type: Small molecule
- Molecular weight: 223.18
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.83
- LogP: 1.67
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## 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 GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/[N+](=O)[O-])cc1O
- Properties:
- ChEMBL ID: CHEMBL594180
- Molecule type: Small molecule
- Molecular weight: 195.17
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.6
- LogP: 1.65
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus H3N2
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.45; units nM; pChEMBL 9.35

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3120197
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.51
- LogP: 1.43
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 protease using Abz-NF-6 as substrate assessed as inhibition constant measured every 2 mins for 20 mins by fluorescence based ELISA analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(NC(=O)CNC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5288746
- Molecular weight: 646.81
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 155.53
- LogP: 2.73
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.39; units nM; pChEMBL 9.41

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(NC(=O)CN)cc1
- Properties:
- ChEMBL ID: CHEMBL5287711
- Molecular weight: 604.73
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 169.52
- LogP: 1.69
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 10.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LTB4 biosynthesis in A-23187-stimulated bovine PMNL cells
- Assay organism: Bos taurus
- Assay cell type: PMNL
- Target name: PMNL
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O
- Properties:
- ChEMBL ID: CHEMBL173395
- Preferred name: ATRANORIN
- Molecule type: Small molecule
- Molecular weight: 374.35
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)cc(O)c(C=O)c1O
- Properties:
- ChEMBL ID: CHEMBL493032
- Preferred name: ETHYL HEMATOMMATE
- Molecule type: Small molecule
- Molecular weight: 224.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 1.4
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.4