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 A549 cells 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: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCC1
- Properties:
- ChEMBL ID: CHEMBL565243
- Molecule type: Small molecule
- Molecular weight: 433.61
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 6.21
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53200; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(CCC)CCC
- Properties:
- ChEMBL ID: CHEMBL570363
- Molecule type: Small molecule
- Molecular weight: 463.68
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 7.24
- Rotatable bonds: 24
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of NET-mediated norepinephrine release in rat synaptosomes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC(N)Cc1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL545515
- Molecule type: Small molecule
- Molecular weight: 199.73
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.78
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.79

## 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: CC(N)Cc1cccc(Cl)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3298872
- Molecule type: Small molecule
- Molecular weight: 206.12
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.65
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production pre-incubated for 30 mins before LPS challenge measured after 18 hrs by ELISA
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)OC(=O)CCCCC
- Properties:
- ChEMBL ID: CHEMBL505526
- Molecule type: Small molecule
- Molecular weight: 1319.74
- Heavy atoms: 91
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 306.15
- LogP: 14.57
- Rotatable bonds: 61
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)OCCCCCC
- Properties:
- ChEMBL ID: CHEMBL501231
- Molecule type: Small molecule
- Molecular weight: 1277.8
- Heavy atoms: 88
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 254.94
- LogP: 15.99
- Rotatable bonds: 64
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induced NO production pretreated for 30 mins followed by LPS stimulation and measured after 24 hrs by Griess assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(O)c(/C=C(/C(=O)N2CCN(c3ncccn3)CC2)c2ccc(F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4203687
- Molecule type: Small molecule
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.79
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46800; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C(/C(=O)N2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4213384
- Molecule type: Small molecule
- Molecular weight: 418.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.56
- LogP: 3.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human K562 cells under hypoxic condition assessed as decrease in procaspase-3 level at 10 uM for 48 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [O-][n+]1nc(NCOCc2ccc(C(F)(F)F)cc2)[n+]([O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1689496
- Molecule type: Small molecule
- Molecular weight: 366.3
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.03
- LogP: 2.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## 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: CCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL1689485
- Molecule type: Small molecule
- Molecular weight: 236.23
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.03
- LogP: -0.09
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human matrix metalloprotease-3
- Assay organism: Homo sapiens
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)P(C)(C)=O
- Properties:
- ChEMBL ID: CHEMBL367420
- Molecule type: Small molecule
- Molecular weight: 312.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 2.95
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1040; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL514138
- Preferred name: CGS-27023A
- Molecule type: Small molecule
- Molecular weight: 429.93
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.83
- LogP: 2.23
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Various concentrations of the substances to be tested are dissolved in dimethyl sulphoxide and diluted with water. In white 96-well plates having a flat bottom, 20 μl of substance dilution are mixed with 20 μl of ecarin solution (ecarin reagent, from Sigma E-0504, final concentration 20 mU per batch) in Ca buffer (200 mM Hepes+560 mM sodium chloride+10 mM calcium chloride+0.4% PEG) or with 20 μl of Ca buffer (as unstimulated control). Furthermore, 20 μl of fluorogenic thrombin substrate (from Bachem I-1120, final concentration 50 μmol/l) and 20 μl of citrate plasma (from Octapharma) are added and homogenized thoroughly. The plate is measured in a SpectraFluorplus Reader using an excitation filter of 360 nm and an emission filter of 465 nm each minute over a period of 20 minutes.
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CCO)c1=O
- Properties:
- ChEMBL ID: CHEMBL3659626
- Molecule type: Small molecule
- Molecular weight: 487.97
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.87
- LogP: 3.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## 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; comment 214277

## Query Molecule B
- Canonical SMILES: Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1-n1cccc(CO)c1=O
- Properties:
- ChEMBL ID: CHEMBL3659625
- Molecule type: Small molecule
- Molecular weight: 473.94
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.87
- LogP: 3.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against Plasmodium berghei liver-stage forms at 1 to 10 uM
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4521846
- Molecule type: Unknown
- Molecular weight: 1662
- Heavy atoms: 117
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 23
- TPSA: 875.46
- LogP: -10.89
- Rotatable bonds: 59
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## 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(NC(C)CCCN)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL506
- Preferred name: PRIMAQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.17
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
- Assay organism: Homo sapiens
- Target name: Myosin light chain kinase, smooth muscle
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(OC)cc2)C1c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL551014
- Molecule type: Small molecule
- Molecular weight: 454.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 86.33
- LogP: 3.3
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(OC)cc2)C1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL550811
- Molecule type: Small molecule
- Molecular weight: 440.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 97.33
- LogP: 3
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SF295 cells
- Assay organism: Homo sapiens
- Assay cell type: SF-295
- Target name: SF-295
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCOc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc(OC)c1C/C=C(\C)C/C=C/C(C)COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1269453
- Molecule type: Small molecule
- Molecular weight: 847.13
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 133.81
- LogP: 8.69
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: COCOc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc(OC)c1C/C=C(\C)C/C=C/C(C)CNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1269454
- Molecule type: Small molecule
- Molecular weight: 846.14
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 136.61
- LogP: 8.26
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- 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: Inosine-5'-monophosphate dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
- Properties:
- ChEMBL ID: CHEMBL2386889
- Preferred name: SCH-900776
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 376.26
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.06
- LogP: 1.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.71

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
- Properties:
- ChEMBL ID: CHEMBL259084
- Preferred name: MLN-8054
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 476.87
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.47
- LogP: 5.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of p-glycoprotein in docetaxel-resistant human PC-3 cells assessed as inhibition of calcein excretion at 0.39 to 50 uM incubated for 30 mins by fluorescence based plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]12C(=O)C(=O)O[C@@]3(C=C1C)[C@]2(C)C[C@@H]1OC(=O)[C@]32CC[C@H](OC(C)=O)C(C)(C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5221066
- Molecular weight: 460.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 122.27
- LogP: 1.66
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.2

## 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: C=C1C=C2[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@H]3[C@H](C[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]12C)OC4=O
- Properties:
- ChEMBL ID: CHEMBL5219093
- Molecular weight: 514.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 133.27
- LogP: 2.24
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human THP1 cells assessed as decrease in cell viability after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H](OC(N)=O)C=C[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](Cl)C[C@]4(O)C3=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4282477
- Molecule type: Small molecule
- Molecular weight: 502.01
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119.83
- LogP: 4.07
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.3; units nM; pChEMBL 8.37

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H](OC(N)=O)[C@H]2O[C@H]2[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](Cl)C[C@]4(O)C3=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4293082
- Molecule type: Small molecule
- Molecular weight: 518.01
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 132.36
- LogP: 3.28
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid at 5 mM using acetoxymethyl-4-methylumbelliferone as substrate measured at 5 min intervals over 60 mins in presence of CoCl2 by fluorescence assay
- Assay organism: Streptococcus pneumoniae
- Target name: Peptidoglycan-N-acetylglucosamine deacetylase
- Target type: SINGLE PROTEIN
- Target organism: Streptococcus pneumoniae (strain ATCC BAA-255 / R6)

## Reference Molecule A
- Canonical SMILES: COP(=O)(O)C[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4289694
- Molecule type: Small molecule
- Molecular weight: 452.44
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.68
- LogP: 2.31
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.47

## 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: COP(=O)(O)C[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4279006
- Molecule type: Small molecule
- Molecular weight: 452.44
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.68
- LogP: 2.31
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0