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: Inhibition of Staphylococcus aureus sortase A at 0.8 mM after 2 hrs in absence of a-LPETD-d substrate
- Assay organism: Staphylococcus aureus
- Target name: Sortase A
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN(C)CCC(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL407492
- Molecule type: Small molecule
- Molecular weight: 183.28
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 20.31
- LogP: 1.88
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.66

## 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: CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL264166
- Molecule type: Small molecule
- Molecular weight: 246.14
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 3.13
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## 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
- 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: CCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
- Properties:
- ChEMBL ID: CHEMBL1819594
- Molecule type: Small molecule
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 45.39
- LogP: 6
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human RD cells assessed as accumulation at G2/M phase at 500 nM after 24 hrs by propidium iodide staining-based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: RD
- Target name: RD
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[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: CHEMBL90555
- Preferred name: VINCRISTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 824.97
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 171.17
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.13

## 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: COc1cc(C(=O)c2ccn(-c3cccc(NC(=N)N)c3)c2)cc(OC)c1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL3318105
- Molecule type: Small molecule
- Molecular weight: 430.89
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.59
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4447524
- Molecule type: Unknown
- Molecular weight: 480.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.55
- LogP: 3.94
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@H]2CCCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL1790585
- Molecule type: Small molecule
- Molecular weight: 587.72
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 157.38
- LogP: 1.54
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell growth after irradiation at UVA dose of 6.5 J/cmE-2 in HT1080 human fibrosarcoma cell line
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(n1Cc1ccccc1)CCc1cc(C(=O)c3ccccc3)c(O)nc1-2
- Properties:
- ChEMBL ID: CHEMBL96787
- Molecule type: Small molecule
- Molecular weight: 394.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: COc1c2occc2cc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL416
- Preferred name: METHOXSALEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 216.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 2.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 72 hrs by crystal violet staining
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(N/C(=N/C#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2086826
- Molecule type: Small molecule
- Molecular weight: 482.03
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.31
- LogP: 5.92
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL998
- Preferred name: LORATADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 382.89
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.43
- LogP: 4.89
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Entamoeba histolytica chitinase using 4-methylumbelliferyl-N-N'-N''-beta-chitotrioside as substrate assessed as release of 4-methylumbelliferone at 10 uM measured for 10 mins by fluorescence assay
- Assay organism: Entamoeba histolytica
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)[nH]c1c(C)[n+](CC3CC3)ccc12.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3577753
- Molecule type: Small molecule
- Molecular weight: 347.26
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.9
- LogP: 0.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## 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: Cc1nccc2c3ccc(OCc4ccc(Cl)cc4)cc3n(Cc3ccc(Cl)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL3577758
- Molecule type: Small molecule
- Molecular weight: 447.37
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 7.43
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C/N=C(\NCC12CC3CC(CC(C3)C1)C2)Nc1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4071403
- Molecule type: Small molecule
- Molecular weight: 326.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 60.21
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 186; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: C[C@H](N/C(=N/C#N)Nc1cccc2ncccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1628690
- Molecule type: Small molecule
- Molecular weight: 315.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 73.1
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV-2 G strain infected in African green monkey Vero cells assessed as reduction in viral replication incubated for 72 hrs by qRT-PCR analysis
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: CC(C(=O)Nc1ccc(C[C@H]2COC(=O)N2)cc1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5590562
- Molecular weight: 358.83
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 3.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.86

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C(=O)Cc1ccc(Cl)cc1Cl)c1ccc(C[C@H]2COC(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL5594338
- Molecular weight: 393.27
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mixed-type inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C by Dixon plot analysis
- Assay organism: Bacillus cereus
- Target name: Phospholipase C
- Target type: SINGLE PROTEIN
- Target organism: Bacillus cereus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL1287946
- Molecule type: Small molecule
- Molecular weight: 647.68
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 3.47
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCC(N)C(=O)N(O)CCC[N+](C)(C)C.Cl.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1287977
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.56
- LogP: 0.58
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Confirmatory Assay for Inhibitors of Human Galactosidase (GALK): CDP-Me assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
- Assay organism: Arabidopsis thaliana
- Target name: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic
- Target type: SINGLE PROTEIN
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: C[n+]1cccc2cccc([O-])c21.O
- Properties:
- ChEMBL ID: CHEMBL1430005
- Molecule type: Small molecule
- Molecular weight: 177.2
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 58.44
- LogP: -0.09
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 84057.5; units nM; pChEMBL 4.08; comment Inconclusive

## Query Molecule B
- Canonical SMILES: O=C1C(=O)c2ccccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL51931
- Preferred name: 9,10-PHENANTHRENEQUINONE
- Molecule type: Small molecule
- Molecular weight: 208.22
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.73
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against human microsomal thromboxane synthase.
- Target name: Thromboxane-A synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(COc3cccc(/C(=C\CCCCC(=O)O)c4cccnc4)c3)cc2)O[C@@H]1c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL42677
- Molecule type: Small molecule
- Molecular weight: 677.79
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 135.41
- LogP: 8.66
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cccc(COc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)c2)O[C@@H]1c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL43468
- Molecule type: Small molecule
- Molecular weight: 677.79
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 135.41
- LogP: 8.66
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against MurD from Escherichia coli
- Assay organism: Escherichia coli
- Target name: UDP-N-acetylmuramoylalanine--D-glutamate ligase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: CC(NC(=O)[C@@H](C)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)P(=O)(O)CC(CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL199290
- Molecule type: Small molecule
- Molecular weight: 523.46
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 230.31
- LogP: 0.7
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78000; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: CC(NC(=O)/C=C/c1ccc2c(c1)OCO2)P(=O)(O)CC(CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL198026
- Molecule type: Small molecule
- Molecular weight: 427.35
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 159.46
- LogP: 1.73
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: C[C@@]1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)cccc46)C(=O)C[C@@](C)(O)C5)c(O)c3c2O)C1
- Properties:
- ChEMBL ID: CHEMBL3355662
- Molecule type: Small molecule
- Molecular weight: 514.53
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 155.52
- LogP: 4.24
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Haemophilus influenzae DXS
- Assay organism: Haemophilus influenzae
- Target name: 1-deoxy-D-xylulose-5-phosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Haemophilus influenzae (strain 86-028NP)

## Reference Molecule A
- Canonical SMILES: CC(C)(CO)C(=O)N(O)Cc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3359032
- Molecule type: Small molecule
- Molecular weight: 257.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 2.08
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CC(C)(C(=O)O)C(=O)N(O)Cc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3359031
- Molecule type: Small molecule
- Molecular weight: 271.7
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.84
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6