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 GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
- Assay organism: Homo sapiens
- Target name: Sphingosine kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cccc(OCc2ccccc2Cl)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3815035
- Molecule type: Small molecule
- Molecular weight: 412.83
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.38
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36800; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1cccc(OCc2ccccc2C(F)(F)F)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3814886
- Molecule type: Small molecule
- Molecular weight: 446.38
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.38
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP1A2 (unknown origin) expressed in baculovirus infected insect cells using luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by luminescence based analysis
- Assay organism: Homo sapiens
- Assay cell type: Insect cell
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c(C(C[N+](=O)[O-])c2csc3ccccc23)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL5575694
- Molecular weight: 330.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.98
- LogP: 1.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2OCc2ccc(Cl)c(Cl)c2)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL5569148
- Molecular weight: 449.3
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 156.21
- LogP: 3.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(C2[Se][C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3298122
- Molecule type: Small molecule
- Molecular weight: 323.18
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.32
- LogP: -1.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85200; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: Nc1ccn(C2[Se][C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL3298180
- Molecule type: Small molecule
- Molecular weight: 306.18
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.6
- LogP: -2.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T47D cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL254328
- Preferred name: ABIRATERONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 349.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 5.4
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34700; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(NC(=O)C[Se]C#N)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5203863
- Molecular weight: 431.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.12
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human protein-tyrosine phosphatase beta
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein phosphatase beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL235595
- Molecule type: Small molecule
- Molecular weight: 445.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.91
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.5

## 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

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL393606
- Molecule type: Small molecule
- Molecular weight: 431.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.91
- LogP: 5.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: HMG-CoA Reductase enzyme inhibition (substrate: [14C]HMG-CoA)
- Assay organism: Escherichia coli
- Target name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL871
- Preferred name: ETIDRONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 206.03
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 135.29
- LogP: -0.99
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.37

## 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: O=C(O)CCCC[C@@H]1CCSS1
- Properties:
- ChEMBL ID: CHEMBL134342
- Preferred name: THIOCTIC ACID
- Molecule type: Small molecule
- Molecular weight: 206.33
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of carrageenan-induced edema in Wistar rat paw at 20 mg/kg, po after 3 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL168
- Preferred name: OLEANOLIC_ACID
- Molecule type: Small molecule
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.23
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## 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: C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL517004
- Molecule type: Small molecule
- Molecular weight: 488.71
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 5.18
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 3T3-L1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(-c2ncc(C)c(NCCN3CCCC3)n2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5641669
- Molecular weight: 363.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.91
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23450; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@@H]2c3cc(Oc4cc(/C=C5\CN(C)CCc6cc(OC)c(OC)cc65)ccc4O)c(OC)cc3CCN2C)cc1
- Properties:
- ChEMBL ID: CHEMBL5438298
- Molecular weight: 636.79
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 72.86
- LogP: 7.02
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(CCNC(C)=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL218773
- Molecule type: Small molecule
- Molecular weight: 283.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 3.35
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2187; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1cccc(N(CCNC(C)=O)c2cccc(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL394273
- Molecule type: Small molecule
- Molecular weight: 314.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 2.98
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 10.44
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3671266
- Molecule type: Small molecule
- Molecular weight: 356.74
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.57
- LogP: 3.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4636079
- Molecule type: Unknown
- Molecular weight: 356.74
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.57
- LogP: 3.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA1535 after 96 hrs in presence of rat liver S9 fraction by spectrophotometric method
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(NO)C(c1ccc(-c2ncc(C(F)(F)F)cn2)cc1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL4456445
- Molecule type: Unknown
- Molecular weight: 391.32
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 3.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.4

## 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: Cc1ncc(-c2ccc(C(C(=O)NO)c3ccccc3F)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4437833
- Molecule type: Unknown
- Molecular weight: 337.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: L5178Y
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=Cc1c(C)cc(O)c2c1[C@H](O)[C@@H](O)[C@H]1[C@]23C[C@H]3CC[C@@]1(C)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL1814149
- Preferred name: ARTHRININ D
- Molecule type: Small molecule
- Molecular weight: 358.43
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.6
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4472632
- Molecule type: Unknown
- Molecular weight: 421.58
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 65.48
- LogP: 4.63
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT29-AK cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT29-AK
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cccc(Nc2nc(-c3cccc(F)c3)nc3ccc(F)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL1818164
- Molecule type: Small molecule
- Molecular weight: 363.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.04
- LogP: 5.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40350; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2nc(-c3cccc(F)c3)nc3ccc(F)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1818163
- Molecule type: Small molecule
- Molecular weight: 363.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.04
- LogP: 5.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunomodulatory activity in OVA-sensitized asthmatic BALB/c mouse model assessed as reduction in IL-4 expression level in lung at 20 microg/g, ip administered after day 14 OVA sensitization by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNC(=O)[C@H](CS[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]2COC(=O)N21)NC(=O)CCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5408300
- Molecular weight: 657.96
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 148.43
- LogP: 5.41
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.08

## 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: CCCCCCCCCCCCNC(=O)[C@H](CO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21)NC(=O)CCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5396813
- Molecular weight: 641.89
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 157.66
- LogP: 4.69
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW 264.7 cells assessed as reduction in cell proliferation at 25 uM by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)Oc3cccc4oc(=O)n(Cc5ccccc5)c34)cccc12
- Properties:
- ChEMBL ID: CHEMBL4793589
- Molecule type: Unknown
- Molecular weight: 474.54
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.75
- LogP: 4.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- 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: Cn1cnc(S(=O)(=O)Oc2cccc3oc(=O)n(Cc4ccc([N+](=O)[O-])cc4)c23)c1
- Properties:
- ChEMBL ID: CHEMBL4783699
- Molecule type: Unknown
- Molecular weight: 430.4
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 139.47
- LogP: 2.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0