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: Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL5286008
- Molecular weight: 816.98
- Heavy atoms: 58
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 182.58
- LogP: 6.03
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16.1; units nM; pChEMBL 7.79

## Query Molecule B
- Canonical SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O[C@H](CCC)CCCCC)O[C@H](C)[C@H](OC(C)=O)[C@@H]2O)O[C@H](COC(=O)CCC(=O)CCC)[C@H]1OC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5291443
- Molecular weight: 832.98
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 15
- TPSA: 199.65
- LogP: 5.46
- Rotatable bonds: 23
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MPO peroxidase activity incubated in presence of H2O2 by amplex red assay
- Assay organism: Homo sapiens
- Target name: Myeloperoxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(=S)[nH]c2ccccc21)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5421511
- Molecular weight: 297.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.82
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97290; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: NNC(=O)Cn1c(=S)[nH]c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5434237
- Molecular weight: 222.27
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.84
- LogP: 0.69
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro evaluation for the growth inhibition of Subline (P388/AMSA) Leukemia cell lines
- Assay organism: Mus musculus
- Assay cell type: P338
- Target name: P338
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.NCCNCCCNC(=O)c1cccc2c(N)c3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL543630
- Molecule type: Small molecule
- Molecular weight: 373.89
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 106.06
- LogP: 2.06
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.37

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

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

## Query Molecule B
- Canonical SMILES: Cl.NCCNCCCCCCNC(=O)c1cccc2cc3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL542194
- Molecule type: Small molecule
- Molecular weight: 400.95
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 3.65
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Polyphenol oxidase 1
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: COc1ccc(O)c(C(O)CCc2ccc(OC)c(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5857738
- Molecular weight: 318.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 3.08
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52; comment 982726

## Query Molecule B
- Canonical SMILES: COc1ccc(C(O)CCc2cc(OC)c(OC)c(OC)c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5895913
- Molecular weight: 348.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 3.09
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EZH2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EZH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4597193
- Preferred name: VALEMETOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 488.03
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.66
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL1895209
- Molecule type: Small molecule
- Molecular weight: 476.63
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 65.99
- LogP: 3.48
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Streptococcus agalactiae 4755 hyaluronidase at pH 7.4 after 3 hrs by turbidimetric analysis
- Assay organism: Streptococcus agalactiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCn1c(-c2ccc(OS(N)(=O)=O)cc2)cc2ccc(OS(N)(=O)=O)cc21
- Properties:
- ChEMBL ID: CHEMBL1235943
- Molecule type: Small molecule
- Molecular weight: 523.68
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 143.71
- LogP: 4.61
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC(=O)n1c(=S)oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1817717
- Molecule type: Small molecule
- Molecular weight: 193.23
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.14
- LogP: 2.62
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 16S rRNA G1494(N7) position in wild type Escherichia coli JM109 30S sunit at 1000 uM by footprint assay
- Assay organism: Escherichia coli
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL184618
- Preferred name: FRAMYCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 614.65
- Heavy atoms: 42
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 19
- TPSA: 353.11
- LogP: -8.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL221572
- Preferred name: RIBOSTAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 454.48
- Heavy atoms: 31
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 262.38
- LogP: -6.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human A549 cells assessed as inhibition of cell growth after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1C[Se]C(=N)N.Cl
- Properties:
- ChEMBL ID: CHEMBL3780217
- Molecule type: Small molecule
- Molecular weight: 268.61
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.9
- LogP: 0.81
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)[Se]Cc1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL3780185
- Molecule type: Small molecule
- Molecular weight: 300.65
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.76
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)nn1
- Properties:
- ChEMBL ID: CHEMBL5394157
- Molecular weight: 620.7
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 149.58
- LogP: 2.77
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 354.9; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: COc1ccc(CNCc2cn([C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@H](O)[C@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5414674
- Molecular weight: 664.76
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 129.35
- LogP: 4.86
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Moloney sarcoma virus replication infected in mouse CH3/3T3 cells assessed as virus-induced transformation of cells at <=100 uM measured on day 6 postinfection
- Assay organism: Moloney murine sarcoma virus
- Target name: Moloney murine sarcoma virus
- Target type: ORGANISM
- Target organism: Moloney murine sarcoma virus

## Reference Molecule A
- Canonical SMILES: O=C1N([C@H]2C[C@H](O)[C@@H](CO)O2)C=CC(O)(c2ccccc2)C1(F)F
- Properties:
- ChEMBL ID: CHEMBL491295
- Molecule type: Small molecule
- Molecular weight: 341.31
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.23
- LogP: 0.33
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- 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: NC(=O)Cc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)c1F
- Properties:
- ChEMBL ID: CHEMBL522643
- Molecule type: Small molecule
- Molecular weight: 302.26
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 135.01
- LogP: -2.37
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against rat Na+ channel site 2 at 10 uM
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL172806
- Molecule type: Small molecule
- Molecular weight: 620.81
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.06
- LogP: 6.04
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
- Properties:
- ChEMBL ID: CHEMBL440554
- Molecule type: Small molecule
- Molecular weight: 644.75
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.83
- LogP: 6.93
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania infantum MCAN/ES/89/IPZ229/1/89 amastigotes after 24 hrs by microscopy
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
- Properties:
- ChEMBL ID: CHEMBL28509
- Preferred name: EDELFOSINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 523.74
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.05
- LogP: 6.49
- Rotatable bonds: 27
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 820; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: N#C[Se]Cc1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL1806718
- Molecule type: Small molecule
- Molecular weight: 221.12
- Heavy atoms: 12
- Hydrogen bond acceptors: 2
- TPSA: 47.58
- LogP: 1.24
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus subtilis MraY
- Assay organism: Bacillus subtilis
- Target name: Phospho-N-acetylmuramoyl-pentapeptide-transferase
- Target type: SINGLE PROTEIN
- Target organism: Bacillus subtilis (strain 168)

## Reference Molecule A
- Canonical SMILES: C#C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4556639
- Molecule type: Unknown
- Molecular weight: 399.36
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 189.49
- LogP: -4.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: NC[C@H]1O[C@@H](O[C@@H](c2cn(Cc3ccc(Cc4ccc(C(=O)c5ccccc5)cc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5288357
- Molecular weight: 726.74
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 237.27
- LogP: -0.22
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glucose-dependent insulinotropic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(c(Oc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3Cl)n1)C(=O)N(C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL3104880
- Molecule type: Small molecule
- Molecular weight: 520.39
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.67
- LogP: 5.29
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3F)n1)C(=O)N(C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL3104862
- Molecule type: Small molecule
- Molecular weight: 503.94
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.67
- LogP: 4.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug release
- Label type: binary
- Binary semantics: stable
- Assay description: Lysozyme-conjugated prodrugs: in vitro stability in rat cortical homogenate at pH 7.4
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
- Properties:
- ChEMBL ID: CHEMBL585
- Preferred name: TRIAMTERENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.27
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.62
- LogP: 0.83
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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 Drug release; comment Stable

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1