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: Agonist activity at PPARgamma expressed in HEK293 cells assessed as induction of receptor interaction with retinoid X-receptor alpha by EYFP based reporter gene assay
- Assay cell type: HEK293
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## 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(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL434063
- Molecule type: Small molecule
- Molecular weight: 495.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.76
- LogP: 4.94
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccncc4)cc-3c2=O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL3360946
- Molecule type: Small molecule
- Molecular weight: 394.48
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.71
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1550; units nM; pChEMBL 5.81
- type EC50; relation =; value 1548.82; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(-c4cnn(C)c4)nc3)c3cc(F)cc(F)c23)no1
- Properties:
- ChEMBL ID: CHEMBL3360927
- Molecule type: Small molecule
- Molecular weight: 526.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 124.91
- LogP: 3.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells after 72 hrs by neutral red staining
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)Oc2cc3oc(-c4ccccc4)c(O)c(=O)c3c(O)c2CC1O
- Properties:
- ChEMBL ID: CHEMBL2165239
- Molecule type: Small molecule
- Molecular weight: 354.36
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.95
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL2165002
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SK-OV-3 cells assessed as reduction in cell growth incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1cc(-c2cccnc2)c(C#N)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL5429082
- Molecular weight: 468.65
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.82
- LogP: 6
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92200; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1cc(-c2ccccc2)c(C#N)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL5405901
- Molecular weight: 467.66
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.93
- LogP: 6.61
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MDH2 in human HCT116 cells assessed as increase in intracellular oxygen content at 10 uM after 6 hrs under hypoxic condition by mono azo rhodamine fluorescent probe based fluorescence method
- Assay organism: Homo sapiens
- Target name: Malate dehydrogenase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4091027
- Molecule type: Small molecule
- Molecular weight: 425.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 5.98
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.4

## 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: CCCCCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4085170
- Molecule type: Small molecule
- Molecular weight: 355.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 4.22
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV1 L2 infected in African green monkey Vero E6 cells assessed as reduction in virus-induced cytopathic effect
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: Vero C1008
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1730; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against ESBL negative Klebsiella pneumoniae C1950 assessed as inhibition of bacterial growth incubated for 24 to 48 hrs by microdilution broth method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CN(c1nc2ncn(Cc3ccc4ccccc4c3)c2c(=O)[nH]1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL5625092
- Molecular weight: 345.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.81
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## 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: CCNc1nc(N2CCOCC2)nc2ncn(Cc3ccc4ccccc4n3)c12
- Properties:
- ChEMBL ID: CHEMBL5630064
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.99
- LogP: 2.69
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RPMI8226 after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)=CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3775345
- Molecule type: Small molecule
- Molecular weight: 427.15
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 157.09
- LogP: -13.65
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3775876
- Molecule type: Small molecule
- Molecular weight: 495.27
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 157.09
- LogP: -11.93
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to BRG1 (unknown origin) assessed as change in melting temperature at 100 uM after 0.5 to 4 hrs by SYPRO orange protein staining-based thermal denaturation assay
- Assay organism: Homo sapiens
- Target name: Transcription activator BRG1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc(=O)n(Cc2cccc(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4241469
- Molecule type: Small molecule
- Molecular weight: 298.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.03
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.75

## 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: Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc(C3CO3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4246969
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.56
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780 cells after 72 hrs by luciferase based assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
- Properties:
- ChEMBL ID: CHEMBL526092
- Molecule type: Small molecule
- Molecular weight: 257.3
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.69
- LogP: 1.29
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4
- type IC50; relation =; value 400; units nM; pChEMBL 6.4
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1
- Properties:
- ChEMBL ID: CHEMBL402272
- Molecule type: Small molecule
- Molecular weight: 229.24
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.69
- LogP: 0.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CC(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccc(C(=N)N)c1
- Properties:
- ChEMBL ID: CHEMBL348038
- Molecule type: Small molecule
- Molecular weight: 465.58
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 122.34
- LogP: 4.05
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1750; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: COC(=O)CC(CCc1ccc(NC(=N)N)cc1)c1cccc(C(=N)N)c1
- Properties:
- ChEMBL ID: CHEMBL156161
- Molecule type: Small molecule
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 138.07
- LogP: 2.56
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human 697 cells after 72 hrs by CellTiter-Glo reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: 697
- Target name: 697
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ccc(/C=C2/C(C)=C(C(C)C(=O)N3CCN(c4ccncc4)CC3)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4129857
- Molecule type: Small molecule
- Molecular weight: 499.66
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.44
- LogP: 6.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: CSc1ccc(/C=C2/C(C)=C(C(C)C(=O)NCCN3CCCC3)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4129056
- Molecule type: Small molecule
- Molecular weight: 450.62
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.34
- LogP: 5.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenic activity in Salmonella Typhimurium by Ames assay
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2nc(N)nc3c2C(=O)c2ccccc2-3)c1
- Properties:
- ChEMBL ID: CHEMBL1086978
- Molecule type: Small molecule
- Molecular weight: 303.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.1
- LogP: 2.95
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## 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: CN(C)CCN(C)c1ccc(-c2nc(N)nc3c2C(=O)c2ccccc2-3)o1
- Properties:
- ChEMBL ID: CHEMBL1097495
- Molecule type: Small molecule
- Molecular weight: 363.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.49
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against influenza A virus A/Udorn/72 (H3N2) harboring wild type M2 ion channel infected in MDCK cells assessed as reduction in plaque formation pre-infected with virus for 2 hrs followed by compound addition and measured after 2 days by crystal violet staining based assay
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: Cl.NC1CSC2(SC1)C1CC3CC(C1)CC2C3
- Properties:
- ChEMBL ID: CHEMBL5561965
- Molecular weight: 291.91
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.02
- LogP: 3.37
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: N=C(N)NC1CCC2(CC1)C1CC3CC(C1)CC2C3.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5556143
- Molecular weight: 375.44
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 2
- TPSA: 99.2
- LogP: 3.49
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 L100I mutant
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCCCCC12CC1(C(=O)OCC)C(=O)Nc1ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL209487
- Molecule type: Small molecule
- Molecular weight: 349.86
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CCCCC12CC1(C(N)=O)C(=O)Nc1ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL211780
- Molecule type: Small molecule
- Molecular weight: 292.77
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.19
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.89