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: Effect on human Gal4-fused GR at 10 uM by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCCC1=C[C@@H](C/C(C)=C/CC/C(C)=C/CC2=CC(=O)C=C(C)C2=O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL1668776
- Preferred name: YEZOQUINOLIDE
- Molecule type: Small molecule
- Molecular weight: 422.57
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 6.06
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## 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: CC(C)=CCC/C(=C/CC/C(C)=C/CC[C@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1668777
- Preferred name: (R)-SARGACHROMENOL
- Molecule type: Small molecule
- Molecular weight: 424.58
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 7.13
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Electrophorus electricus AChE
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: Cc1c(OCc2ccccc2)c(=O)ccn1CCCC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5290572
- Molecular weight: 523.66
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.22
- LogP: 6.36
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14700; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: Cc1c(OC(=O)N(C)C)c(=O)ccn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3781198
- Molecule type: Small molecule
- Molecular weight: 272.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.54
- LogP: 2.21
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus 1 NL4-3 infected in human TZM-bl cells assessed as inhibition of viral replication after 48 hrs by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: TZM-bl
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)S3
- Properties:
- ChEMBL ID: CHEMBL1834022
- Molecule type: Small molecule
- Molecular weight: 666.79
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 135.41
- LogP: 5.98
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3
- Properties:
- ChEMBL ID: CHEMBL435294
- Molecule type: Small molecule
- Molecular weight: 650.72
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 144.64
- LogP: 5.27
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against DNA damage check point deffective Saccharomyces cerevisiae mutants
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)CC[C@](C)(CC[C@]2(C)C(/C=C\c3ccc4c(c3C)O[C@]3(O)C(=O)C=C5C(=CC=C6[C@@]5(C)CC[C@@]5(C)C7C[C@@H](C)C(=O)C[C@]7(C)CC[C@]65C)[C@]3(C)O4)[C@@H](C)CC[C@@H]2C)CC1
- Properties:
- ChEMBL ID: CHEMBL375687
- Preferred name: MILICIFOLINE D
- Molecule type: Small molecule
- Molecular weight: 889.27
- Heavy atoms: 65
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 13.06
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.28

## 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: COc1cc(C(=O)Oc2c(O)cc3c(c2C)C(O)CC2[C@@]3(C)CC[C@@]3(C)C4C[C@@H](C)C(=O)C[C@]4(C)CC[C@]23C)ccc1O
- Properties:
- ChEMBL ID: CHEMBL228518
- Preferred name: MILICIFOLINE A
- Molecule type: Small molecule
- Molecular weight: 590.76
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 7.17
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Kinesin-like protein KIFC3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3CCc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3633366
- Molecule type: Small molecule
- Molecular weight: 419.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.55
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## 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: N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3633365
- Molecule type: Small molecule
- Molecular weight: 457.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells after 30 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL1169970
- Molecule type: Small molecule
- Molecular weight: 418.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 108.98
- LogP: 3.11
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## 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 Ki; relation =; value 1047.13; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: COc1cc(OCc2nc(-c3ccc(Br)cc3)no2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL1171379
- Molecule type: Small molecule
- Molecular weight: 538.36
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 117.17
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-T0903017 from GST-tagged ROR-gamma (unknown origin) after 20 hrs
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(CC(=O)N2CCOCC2)c2c(O)cc(OC)cc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL1302193
- Molecule type: Small molecule
- Molecular weight: 401.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.46
- LogP: 2.8
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.77

## 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: COc1ccc(C(CC(=O)N2CCCC2)c2c(O)cc(OC)cc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL2312125
- Molecule type: Small molecule
- Molecular weight: 385.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.23
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of delta-6 desaturase
- Target name: Acyl-CoA 6-desaturase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(Br)c(OC2CCN(c3ncc4nc[nH]c4n3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1834452
- Molecule type: Small molecule
- Molecular weight: 392.23
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.93
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## 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: Cc1nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1834442
- Molecule type: Small molecule
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.11
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H3122 cells assessed as reduction in cell viability at 0.1 to 40 uM incubated for 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H3122
- Target name: NCI-H3122
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4cccnc4)cc3)ncc2F)c1
- Properties:
- ChEMBL ID: CHEMBL4461112
- Molecule type: Unknown
- Molecular weight: 575.7
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 113.09
- LogP: 5.81
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33400; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
- Properties:
- ChEMBL ID: CHEMBL3301625
- Preferred name: SPEBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.4
- LogP: 4.25
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)ccnc3[nH]2)cn1
- Properties:
- ChEMBL ID: CHEMBL4871425
- Molecule type: Unknown
- Molecular weight: 486.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.49
- LogP: 5.03
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2nc3c(-c4ccc(CN5CCc6cc(C(C)(C)C)ccc6C5=O)c(F)c4)ccnc3[nH]2)cn1
- Properties:
- ChEMBL ID: CHEMBL4855455
- Molecule type: Unknown
- Molecular weight: 508.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.7
- LogP: 5.66
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2180215
- Molecule type: Small molecule
- Molecular weight: 543.46
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.93
- LogP: 5.81
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5507; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2180219
- Molecule type: Small molecule
- Molecular weight: 614.58
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.97
- LogP: 7.38
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PI3K-mediated AKT inhibition in BALB/c mouse lymph node cells assessed as reduction in ConA-induced IL6 production at 5 uM incubated for 2 hrs prior to ConA-indution measured after 22 hrs by ELISA
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nnc(SCc3ccccc3F)o2)ccc1OCc1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL2058576
- Molecule type: Small molecule
- Molecular weight: 440.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.38
- LogP: 5.89
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nnc(SCc3ccccc3)o2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2058568
- Molecule type: Small molecule
- Molecular weight: 314.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.38
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immuno-adjuvant activity in C57BL/6NCrl mouse assessed as increase in anti-ova total IgG level in serum at 0.3 to 1 mg administered on day 0 and as booster dose on day 21 in presence of 10 ug ovalbumin measured on day 28 by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5173995
- Molecular weight: 1079.5
- Heavy atoms: 73
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 243.19
- LogP: 5.45
- Rotatable bonds: 42
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 1
- 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: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5171475
- Molecular weight: 1079.5
- Heavy atoms: 73
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 243.19
- LogP: 5.45
- Rotatable bonds: 42
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Toxoplasma gondii RH infected in human foreskin fibroblasts monolayer after 72 hrs by bacterial beta-galactosidase reporter gene assay
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](N2CCN(c3ncccn3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL1650017
- Molecule type: Small molecule
- Molecular weight: 430.55
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 69.18
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 156; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL516268
- Preferred name: ARTEMIFONE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 401.53
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 74.3
- LogP: 1.92
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Protein kinase C iota type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4795065
- Preferred name: Borussertib
- Molecule type: Unknown
- Molecular weight: 596.69
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.88
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## 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; relation =; value 6; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4521353
- Molecule type: Unknown
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 2.99
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1