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: Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in Escherichia coli BL21 (DE3) luciferase based succinate-gloTM JmjC demethylase/hydroxylase assay
- Assay organism: Homo sapiens
- Target name: Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1
- Properties:
- ChEMBL ID: CHEMBL3982723
- Preferred name: DAROVASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 472.48
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.94
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50080; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: COc1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1081780
- Molecule type: Small molecule
- Molecular weight: 329.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.86
- LogP: 2.97
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: AHH-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc[nH]3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5437016
- Molecular weight: 357.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5426408
- Molecular weight: 295.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX1 by microplate reader
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O
- Properties:
- ChEMBL ID: CHEMBL1171255
- Preferred name: CLEMATOCHINENOSIDE F
- Molecule type: Small molecule
- Molecular weight: 1837.96
- Heavy atoms: 128
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 42
- TPSA: 645.34
- LogP: -5.43
- Rotatable bonds: 24
- Ring count: 14
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1O
- Properties:
- ChEMBL ID: CHEMBL1171258
- Preferred name: CLEMATERNOSIDE C
- Molecule type: Small molecule
- Molecular weight: 1837.96
- Heavy atoms: 128
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 42
- TPSA: 645.34
- LogP: -5.43
- Rotatable bonds: 24
- Ring count: 14
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for its inhibitory activity against bacterial neuraminidase
- Assay organism: Clostridium perfringens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(O)C1(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1
- Properties:
- ChEMBL ID: CHEMBL170748
- Molecule type: Small molecule
- Molecular weight: 421.49
- Heavy atoms: 29
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 176.78
- LogP: -1.1
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.19

## 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 Ki; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC(=O)NC1C(O)CC(C(=O)O)(C(C)(C)O)OC1C(O)C(O)CO
- Properties:
- ChEMBL ID: CHEMBL173362
- Molecule type: Small molecule
- Molecular weight: 351.35
- Heavy atoms: 24
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 176.78
- LogP: -3.05
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HuH7 cells infected with Plasmodium berghei assessed as cell proliferation at 1 to 10 uM by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCOc1c(NCCCCCNc2cc(OC)cc3cccnc23)c(=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL3770988
- Molecule type: Small molecule
- Molecular weight: 411.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.55
- LogP: 3.71
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: CCCCOc1c(Nc2cc(OC)cc3cccnc23)c(=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL3770013
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.52
- LogP: 2.76
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MAP4K2 (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
- Properties:
- ChEMBL ID: CHEMBL5279503
- Molecular weight: 539.57
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 150.28
- LogP: 3.38
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 242; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3ncccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
- Properties:
- ChEMBL ID: CHEMBL5284433
- Molecular weight: 539.57
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 150.28
- LogP: 3.38
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Herpes simplex virus-2 G infected in human HEL cells assessed as inhibition of virus-induced cytopathic effect after 4 days by microscopic analysis
- Assay organism: Human alphaherpesvirus 2
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1807156
- Molecule type: Small molecule
- Molecular weight: 278.21
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 39000; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1I
- Properties:
- ChEMBL ID: CHEMBL1807153
- Molecule type: Small molecule
- Molecular weight: 390.08
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -0.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum HB3
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(CO)cc3)OC3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL140497
- Molecule type: Small molecule
- Molecular weight: 404.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.2; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: CCNCCO[C@H]1OC2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL336226
- Molecule type: Small molecule
- Molecular weight: 355.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.18
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A375 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNC(=O)c1nccc2c3ccccc3n(CCCc3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL1278168
- Molecule type: Small molecule
- Molecular weight: 442.61
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 5.28
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33800; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: CCCCn1c2ccccc2c2ccnc(NCCN)c21
- Properties:
- ChEMBL ID: CHEMBL1276829
- Molecule type: Small molecule
- Molecular weight: 282.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.87
- LogP: 3.36
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: GABA transporter 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4859850
- Molecule type: Unknown
- Molecular weight: 488.08
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 5.23
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4897.79; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C2c3ccccc3C=Cc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4851621
- Molecule type: Unknown
- Molecular weight: 466.63
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 5.3
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibiofilm activity against Staphylococcus aureus ATCC 6538 after 24 hrs by crystal violet staining based assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COCCn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(F)ccc21
- Properties:
- ChEMBL ID: CHEMBL5415525
- Molecular weight: 406.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.87
- LogP: 5.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51600; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: COCCn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL5423183
- Molecular weight: 467.39
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.87
- LogP: 5.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264 cells at 3 to 30 uM by MTT assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCC/C=C/C=C/C1C/C(C)=C/[C@@H](OC)C[C@H]2CC(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]3OC)C[C@](O)(O2)[C@H](C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4637269
- Molecule type: Unknown
- Molecular weight: 594.74
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 122.14
- LogP: 3.76
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: C#CCCC/C=C/C=C/C1C/C(C)=C/[C@@H](OC)C[C@@H]2O[C@@](O)(CC(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC)[C@@H]2C)[C@H](C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4636082
- Molecule type: Unknown
- Molecular weight: 606.75
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 133.14
- LogP: 3.19
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP12
- Target name: Macrophage metalloelastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL602949
- Molecule type: Small molecule
- Molecular weight: 478.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.87
- LogP: 3.08
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL605764
- Molecule type: Small molecule
- Molecular weight: 437.95
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 93.11
- LogP: 1.13
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-parasitic activity against Trypanosoma brucei brucei Squib-427 after 72 hrs by resazurin dye based fluorescence assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: CC1(COCc2ccc(OC(F)(F)F)cc2)Cn2c([N+](=O)[O-])cnc2S1
- Properties:
- ChEMBL ID: CHEMBL4094735
- Molecule type: Small molecule
- Molecular weight: 389.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.42
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CC1(COc2ccc(OC(F)(F)F)cc2)Cn2nc([N+](=O)[O-])nc2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4076335
- Molecule type: Small molecule
- Molecular weight: 408.31
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 126.45
- LogP: 1.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293 cells assessed as activation of basal transcriptional activity by dual-glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4579711
- Molecule type: Unknown
- Molecular weight: 459.59
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2ccc(CN3C[C@H](C)OC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4522912
- Molecule type: Unknown
- Molecular weight: 475.59
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.16
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.66