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: Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 infected in rat L6 cells after 3 days
- Assay organism: Leishmania donovani
- Assay cell type: L6
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CC(=O)/C=C/[C@]1(O)[C@H](C)C[C@H](O)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL479904
- Preferred name: EPIBOSCIALIN
- Molecule type: Small molecule
- Molecular weight: 226.32
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 1.68
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.7

## 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)/C=C/[C@@]1(O)[C@H](C)C[C@H](O)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL517695
- Preferred name: BOSCIALIN
- Molecule type: Small molecule
- Molecular weight: 226.32
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 1.68
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Hs683 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Hs 683
- Target name: Hs 683
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c3c(ccc2c2ccccc21)C(=O)C=CC3=O
- Properties:
- ChEMBL ID: CHEMBL4087165
- Molecule type: Small molecule
- Molecular weight: 289.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 56.14
- LogP: 2.63
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4098262
- Molecule type: Small molecule
- Molecular weight: 276.25
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 2.88
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
- Properties:
- ChEMBL ID: CHEMBL1201131
- Preferred name: PIPERONYL BUTOXIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 338.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 3.72
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.51

## 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 IC50; relation =; value 3000; units nM; pChEMBL 5.52; comment 328815

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pEC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-293
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc([C@]2(F)C[C@H]2CN)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL4443782
- Molecule type: Unknown
- Molecular weight: 215.7
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- 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 pEC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.NC[C@@H]1C[C@@]1(F)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4544700
- Molecule type: Unknown
- Molecular weight: 236.12
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.91
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of P-gp-mediated doxorubicin efflux in human K562/4 cells assessed as increase in intracellular doxorubicin accumulation at 2.5 uM incubated for 1 hr in presence of 3 uM doxorubicin by flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: K562/4
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C(=O)OC/C=C(\C)CCC=C(C)C)cc3)n2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4784723
- Molecule type: Unknown
- Molecular weight: 620.75
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.04
- LogP: 8.49
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.11

## 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: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RXF 1781L cells by propidium iodide staining
- Assay organism: Homo sapiens
- Assay cell type: RXF 1781L
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCC/C=C\CCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1834208
- Preferred name: HYDRAZIDOMYCIN B
- Molecule type: Small molecule
- Molecular weight: 478.76
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 8.01
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1834207
- Preferred name: HYDRAZIDOMYCIN A
- Molecule type: Small molecule
- Molecular weight: 452.72
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 7.46
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus sortase A using Abz-LPATG-Dap(DNP)-NH2 as substrate preincubated for 1 hr followed by substrate addition by FRET assay
- Assay organism: Staphylococcus aureus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)CNC(=O)c1cccc2nc(-c3ccc(COC(=O)c4ccc(O)c(O)c4O)cc3)oc12
- Properties:
- ChEMBL ID: CHEMBL3827206
- Molecule type: Small molecule
- Molecular weight: 476.49
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.12
- LogP: 4.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19800; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)c1cccc2nc(-c3ccc(COC(=O)Cc4ccc(O)c(O)c4)cc3)oc12
- Properties:
- ChEMBL ID: CHEMBL3827542
- Molecule type: Small molecule
- Molecular weight: 460.49
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.89
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TrkB (unknown origin)
- Assay organism: Homo sapiens
- Target name: BDNF/NT-3 growth factors receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C
- Properties:
- ChEMBL ID: CHEMBL322153
- Molecule type: Small molecule
- Molecular weight: 411.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.64
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.67

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.25; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(O)cc13)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4798255
- Molecule type: Unknown
- Molecular weight: 397.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.64
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
- Properties:
- ChEMBL ID: CHEMBL3544932
- Preferred name: TAK-901
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 504.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.16
- LogP: 4.62
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 843; units nM; pChEMBL 6.07; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1230609
- Preferred name: FORETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 632.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 5.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 by [3H]hypoxanthine uptake
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL144037
- Molecule type: Small molecule
- Molecular weight: 291.83
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCNCCCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL485881
- Molecule type: Small molecule
- Molecular weight: 263.77
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.95
- LogP: 3.3
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL226933
- Molecule type: Small molecule
- Molecular weight: 404.58
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 25.36
- LogP: 5.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3630; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL388832
- Molecule type: Small molecule
- Molecular weight: 455.02
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.59
- LogP: 6.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Micrococcus luteus IFO 12708
- Assay organism: Micrococcus luteus
- Target name: Micrococcus luteus
- Target type: ORGANISM
- Target organism: Micrococcus luteus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2047351
- Preferred name: BAHAMAOLIDE A
- Molecule type: Small molecule
- Molecular weight: 708.93
- Heavy atoms: 50
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 208.37
- LogP: 3.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.18

## 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(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C\C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2047352
- Preferred name: BAHAMAOLIDE B
- Molecule type: Small molecule
- Molecular weight: 708.93
- Heavy atoms: 50
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 208.37
- LogP: 3.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCn1cc(/C(O)=C/C(=O)C(=O)O)c2cc3c(cc21)OCO3
- Properties:
- ChEMBL ID: CHEMBL361659
- Molecule type: Small molecule
- Molecular weight: 303.27
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 1.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45000; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: Cn1c(/C(O)=C/C(=O)C(=O)O)cc2cc3c(cc21)OCO3
- Properties:
- ChEMBL ID: CHEMBL189718
- Molecule type: Small molecule
- Molecular weight: 289.24
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 1.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Sialidase-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## 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]1O
- Properties:
- ChEMBL ID: CHEMBL96712
- Preferred name: NEU5AC2EN
- Molecule type: Small molecule
- Molecular weight: 291.26
- Heavy atoms: 20
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 156.55
- LogP: -3.07
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37000; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: O=C(Cn1cc(-c2ccc(F)cc2)nn1)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4277391
- Molecule type: Small molecule
- Molecular weight: 452.4
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 187.26
- LogP: -1.99
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.35