jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro for the ability to inhibit HIV-1 protease at pH 7.4
- 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)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL90768
- Molecule type: Small molecule
- Molecular weight: 620.86
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 128.28
- LogP: 2.74
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18.5; units nM; pChEMBL 7.73

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL314752
- Molecule type: Small molecule
- Molecular weight: 606.83
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 128.28
- LogP: 2.35
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 7.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase of apoptosis in human medulloblastoma cells xenografted in CB17/SCID mouse assessed as cleaved caspase-3 expression at 50 mg/kg po, administered once a day by immunocytochemistry analysis
- Assay organism: Homo sapiens
- Assay cell type: Medulloblastoma cell
- Target name: Medulloblastoma cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3414621
- Preferred name: TAZEMETOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 572.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.9
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.39

## 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: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL3414619
- Molecule type: Small molecule
- Molecular weight: 569.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.15
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PKC in human JY cells
- Assay organism: Homo sapiens
- Assay cell type: JY
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL387737
- Preferred name: CUCURBITACIN I
- Molecule type: Small molecule
- Molecular weight: 514.66
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 132.13
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.33

## 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)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL455056
- Preferred name: CUCURBITACIN E
- Molecule type: Small molecule
- Molecular weight: 556.7
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 138.2
- LogP: 4.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(I)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4467561
- Molecule type: Unknown
- Molecular weight: 694.6
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 132.03
- LogP: 3.95
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19; units nM; pChEMBL 7.72
- type EC50; relation =; value 24; units nM; pChEMBL 7.62
- type EC50; relation =; value 17; units nM; pChEMBL 7.77
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(=O)CN(C)C)CC5)c4)cnc3N)nc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL3814756
- Molecule type: Small molecule
- Molecular weight: 590.69
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 140.09
- LogP: 3.78
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of monocytic differentiation in human NB4 cells assessed as increase in CD14 positive cells at 30 uM after 6 days by FITC staining based flow cytometry analysis
- 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=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4568120
- Molecule type: Unknown
- Molecular weight: 388.83
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.57
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## 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: c1ccc(-c2noc(CSc3nnc(-c4ccncc4)o3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4545000
- Molecule type: Unknown
- Molecular weight: 337.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 90.73
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SNU-387 cells incubated for 6 days by CellTiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: SNU-387
- Target name: SNU-387
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
- Properties:
- ChEMBL ID: CHEMBL4778548
- Molecule type: Unknown
- Molecular weight: 1061.15
- Heavy atoms: 75
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 241.76
- LogP: 6.19
- Rotatable bonds: 23
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## 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 5011.87; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
- Properties:
- ChEMBL ID: CHEMBL3657265
- Molecule type: Small molecule
- Molecular weight: 555.56
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.68
- LogP: 4.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human EKVX cells at 1 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: EKVX
- Target name: EKVX
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccc(F)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL1171336
- Molecule type: Small molecule
- Molecular weight: 359.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.19
- LogP: 4.05
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.69

## 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: Nc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccc(Cl)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL1170306
- Molecule type: Small molecule
- Molecular weight: 375.86
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.19
- LogP: 4.56
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human DG75 cells at 10 uM after 72 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: DG-75
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## 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: CCOC(=O)N1CCN(C(=O)/C=C/c2c3ccccc3cc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3102883
- Molecule type: Small molecule
- Molecular weight: 388.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.85
- LogP: 4.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EHMT1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCOCC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4072569
- Molecule type: Small molecule
- Molecular weight: 415.54
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 71.98
- LogP: 2.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.77

## 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; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCC(F)(F)CC3)nc(NC3CCN(C)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4079262
- Molecule type: Small molecule
- Molecular weight: 421.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 62.75
- LogP: 3.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human H460 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL2392823
- Molecule type: Small molecule
- Molecular weight: 695.17
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.81
- LogP: 9.3
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2392950
- Molecule type: Small molecule
- Molecular weight: 688.77
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.81
- LogP: 9.34
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay
- Assay organism: Helicobacter pylori
- Assay cell type: BL21-DE3
- Target name: Shikimate kinase
- Target type: SINGLE PROTEIN
- Target organism: Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)

## Reference Molecule A
- Canonical SMILES: COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL223867
- Molecule type: Small molecule
- Molecular weight: 521.62
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 83.09
- LogP: 5.16
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9480; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
- Properties:
- ChEMBL ID: CHEMBL376902
- Molecule type: Small molecule
- Molecular weight: 522.14
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.85
- LogP: 5.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccccc1-c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2381898
- Molecule type: Small molecule
- Molecular weight: 512.63
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 7.68
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL783
- Preferred name: NATEGLINIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 317.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 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: Cc1cc(Nc2nc(Cc3ccccc3)nc3ccccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4280722
- Molecule type: Small molecule
- Molecular weight: 315.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13300; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nc(-c3ccccc3)nc3cc(N4CCC(C(=O)O)CC4)ccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4287422
- Molecule type: Small molecule
- Molecular weight: 428.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.03
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human SXR transfected in human HepG2 cells coexpressing GAL4 assessed as activation of receptor-mediated CYP3A4 gene transcription at 1 X 10'-6 M after 48 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2ccccc2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1801747
- Molecule type: Small molecule
- Molecular weight: 452.64
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 8.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.34

## 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=C(C/C=C(\C)CC/C=C(\C)CO)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL230390
- Molecule type: Small molecule
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus A/New Caledonia/20/99 (H1N1)) harboring neuraminidase I222M and H274Y mutant infected in MDCK cells assessed as inhibition of viral-induced cytopathogenicity after 4 days post dose to IC50 for Influenza A virus A/New Caledonia/20/99 (H1N1)) harboring wild type neuraminidase
- Assay organism: Influenza A virus (A/New Caledonia/20/1999(H1N1))
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL139367
- Preferred name: PERAMIVIR ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 328.41
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 148.53
- LogP: -0.14
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95.5; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL1229
- Preferred name: OSELTAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.52