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: Decrease in lanosterol levels in mouse Neuro2a cells by LC-MS analysis
- Assay organism: Mus musculus
- Assay cell type: N2a
- Target name: N2a
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.Cl.Clc1ccccc1CNC[C@H]1CC[C@H](CNCc2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL3775982
- Molecule type: Small molecule
- Molecular weight: 464.31
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 24.06
- LogP: 6.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.46

## 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: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human D2long receptor expressed in CHO10001 cells assessed as inhibition of agonist-stimulated [3H]thymidine incorporation into cells by mitogenesis assay
- Assay organism: Homo sapiens
- Assay cell type: CHO10001
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
- Properties:
- ChEMBL ID: CHEMBL1803024
- Molecule type: Small molecule
- Molecular weight: 985.29
- Heavy atoms: 72
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 129.76
- LogP: 8.61
- Rotatable bonds: 29
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.04

## 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: CCCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
- Properties:
- ChEMBL ID: CHEMBL1803049
- Molecule type: Small molecule
- Molecular weight: 493.65
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 64.88
- LogP: 4.43
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Receptor Binding Assay: Mu-Opioid Peptide (hMOP): The hMOP receptor binding assay was performed as homogeneous SPA-assay (scintillation proximity assay) using the assay buffer 50 mM TRIS-HCl (pH 7.4) supplemented with 0.05 mg/ml bovine serum albumin (Sigma-Aldrich Co. St. Louis. Mo.). The final assay volume (250 μl/well) included 1 nM of [N-allyl-2.3-3H]naloxone as ligand (PerkinElmer Life Sciences. Inc. Boston. Mass. USA). and either test compound in dilution series or 25 μM unlabelled naloxone for determination of unspecific binding. The test compound was diluted with 25% DMSO in H2O to yield a final 0.5% DMSO concentration. which also served as a respective vehicle control. The assay was started by adding wheat germ agglutinin coated SPA beads (GE Healthcare UK Ltd. Buckinghamshire. UK) which had been preloaded with hMOP receptor membranes (PerkinElmer Life Sciences. Inc. Boston. Mass. USA). After incubation for 90 minutes at RT and centrifugation for 20 minutes at 500 rpm the signal rate was measured by means of a 1450 Microbeta Trilux β-counter (PerkinElmer Life Sciences/Wallac. Turku. Finland). Half-maximal inhibitory concentration (IC50) values reflecting 50% displacement of [3H]naloxone-specific receptor binding were calculated by nonlinear regression analysis and Ki values were calculated by using the Cheng-Prusoff equation.
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)CN(Cc1cn(CC(N)=O)nn1)C(=O)N2CC1CCC1
- Properties:
- ChEMBL ID: CHEMBL5741282
- Molecular weight: 479.63
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.59
- LogP: 2.57
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.35; units nM; pChEMBL 8.63; comment 978835

## Query Molecule B
- Canonical SMILES: CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)CN(Cc1ccccc1)C(=O)N2CC1CCC1
- Properties:
- ChEMBL ID: CHEMBL5966783
- Molecular weight: 431.62
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.79
- LogP: 5.49
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in mouse S180 cells allografted mouse assessed as induction of death at 1 umol/kg, ip for 7 consecutive days
- Assay organism: Mus musculus
- Assay cell type: CCRF S-180
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1)c1cc2ccc(O)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL3337798
- Molecule type: Small molecule
- Molecular weight: 831.88
- Heavy atoms: 62
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 215.85
- LogP: 5.71
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.05

## 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: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)c1cc2ccc(O)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL3337800
- Molecule type: Small molecule
- Molecular weight: 854.92
- Heavy atoms: 64
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 211.41
- LogP: 6.48
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCc1cc(CCc2nc3c(F)cccc3o2)c(O)nc1C
- Properties:
- ChEMBL ID: CHEMBL176362
- Molecule type: Small molecule
- Molecular weight: 300.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.15
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc2c(c1)Cc1cc(N(O)C(C)=O)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL286926
- Molecule type: Small molecule
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 4.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human GM16216 cells at 2.5 uM after 24 to 48 hrs by live/dead staining-based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: GM16216
- Target name: GM16216
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
- Properties:
- ChEMBL ID: CHEMBL4129289
- Molecule type: Small molecule
- Molecular weight: 593.66
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.14
- LogP: 4.36
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.13

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

## Query Molecule B
- Canonical SMILES: CCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
- Properties:
- ChEMBL ID: CHEMBL4128048
- Molecule type: Small molecule
- Molecular weight: 481.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.14
- LogP: 1.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Steroid 5-alpha-reductase
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)N(C(=O)[C@H]1CCC2C3CCC4C=C([N+](=O)[O-])CC[C@]4(C)C3CC[C@@]21C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL25592
- Molecule type: Small molecule
- Molecular weight: 430.63
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 63.45
- LogP: 6.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.4

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)N(C(=O)[C@H]1CCC2C3CC=C4C=C([N+](=O)[O-])CC[C@]4(C)C3CC[C@@]21C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL283546
- Molecule type: Small molecule
- Molecular weight: 428.62
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 63.45
- LogP: 5.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at 5HT7 receptor (unknown origin) assessed as adenylate cyclase activity
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(Cc2cn(-c3cccc(C)c3C)c3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3121422
- Molecule type: Small molecule
- Molecular weight: 425.58
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 20.64
- LogP: 5.58
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## 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: COc1ccccc1N1CCN(Cc2cn(-c3cccc4ccccc34)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3121424
- Molecule type: Small molecule
- Molecular weight: 563.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.24
- LogP: 5.83
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Assay description: Time-dependent inhibition of CYP3A4 in human microsomes at 10 uM using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured 20 mins relative to control
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(-c2cnn(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4069039
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 73.89
- LogP: 2.42
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## 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 TDI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc(CNc3c(C)nc4c(N5CCOCC5)nccn34)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4093877
- Molecule type: Small molecule
- Molecular weight: 459.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 73.15
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against VSV-S pseudotyped SARS-CoV-2 Wuhan-Hu-1 infected in African green monkey Vero E6 cells expressing GFP and firefly luciferase assessed as reduction in viral infection preincubated with virus for 1 hrs followed by cell addition and measured after 16 hrs by fluorescence based live-cell microscopic analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero E6
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: NCC(=O)NC(CCC(=O)NC(Cc1c(Sc2ccc(F)cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(Sc2ccc(F)cc2)[nH]c2ccccc12)C(=O)O)CCC(=O)NC(Cc1c(Sc2ccc(F)cc2)[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5429326
- Molecular weight: 1241.41
- Heavy atoms: 87
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 301.69
- LogP: 9.89
- Rotatable bonds: 29
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.02

## 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 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: O=C(CCOCC(COCCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O)NC(Cc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5395600
- Molecular weight: 1781.9
- Heavy atoms: 125
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 24
- TPSA: 538.24
- LogP: 13.01
- Rotatable bonds: 48
- Ring count: 12
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimigratory activity in human THP1 cells assessed as inhibition of MCP-1 mediated cell migration after 1 hr by ATP luciferase based luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)S(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL4240458
- Molecule type: Small molecule
- Molecular weight: 441.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.05
- LogP: 3.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL4237255
- Molecule type: Small molecule
- Molecular weight: 412.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.81
- LogP: 3.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans by standard broth dilution technique
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCO)C[C@@H](O)[C@H]2O)CC=C1C
- Properties:
- ChEMBL ID: CHEMBL3246077
- Molecule type: Small molecule
- Molecular weight: 460.66
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 4.34
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.45

## 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@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H](O)[C@H]2O)CC=C1C
- Properties:
- ChEMBL ID: CHEMBL3245598
- Molecule type: Small molecule
- Molecular weight: 488.67
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 4.52
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Glucose-dependent insulinotropic receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1771067
- Molecule type: Small molecule
- Molecular weight: 358.53
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CSc1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1771072
- Molecule type: Small molecule
- Molecular weight: 390.59
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 5.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
- Assay organism: Homo sapiens
- Assay cell type: Tcf22C11
- Target name: TCF4/beta-catenin
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(N3CCN[C@H](C)C3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3972069
- Molecule type: Small molecule
- Molecular weight: 563.75
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 85.42
- LogP: 5.2
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 771; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCCC3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL569077
- Molecule type: Small molecule
- Molecular weight: 455.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 5.54
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.18