jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@@H](C2)N(C)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL607016
- Molecule type: Small molecule
- Molecular weight: 478.98
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL611400
- Molecule type: Small molecule
- Molecular weight: 498.62
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 3.97
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: delta Tm
- Label type: binary
- Binary semantics: activity
- Target name: SRSF protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL5306577
- Molecular weight: 326.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.92
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.9

## 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 delta Tm; relation =; value -0.27; comment Not Active

## Query Molecule B
- Canonical SMILES: COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
- Properties:
- ChEMBL ID: CHEMBL5308262
- Molecular weight: 528.62
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.21
- LogP: 2.2
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus NCIM 5021 after 24 hrs by disk diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL578777
- Molecule type: Small molecule
- Molecular weight: 461.43
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 142.19
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.17

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL568461
- Molecule type: Small molecule
- Molecular weight: 461.43
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 142.19
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant NAT10 acetyltransferase domain (494 to 753 residues) (unknown origin) by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: RNA cytidine acetyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1230809
- Molecule type: Small molecule
- Molecular weight: 809.58
- Heavy atoms: 51
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 18
- TPSA: 363.63
- LogP: -1.32
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.06

## 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: N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL399572
- Molecule type: Small molecule
- Molecular weight: 282.37
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.07
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Hs 766
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)c(N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4462238
- Molecule type: Unknown
- Molecular weight: 646.83
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.21
- LogP: 5.42
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.38

## 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: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)c(C(=O)N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4798881
- Molecule type: Unknown
- Molecular weight: 674.84
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.28
- LogP: 5.05
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans DAY185 assessed as inhibition of hyphae formation at 50 uM after 6 hrs by phase contrast microscopic analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C=C/[C@H]1C[C@@H](O)CC(=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2042027
- Preferred name: WAIKIALIDE A
- Molecule type: Small molecule
- Molecular weight: 220.31
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## 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: CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@]4(NC6=O)[C@H]4N5C(=O)[C@@]67CCCN6C(=O)[C@@]56[C@H](c5c([nH]c8c9c(ccc58)OC(C)(C)C=C9)C(C)(C)[C@@H]6C7)[C@]234)O1
- Properties:
- ChEMBL ID: CHEMBL2042021
- Preferred name: WAIKIALOID A
- Molecule type: Small molecule
- Molecular weight: 875.04
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 150.35
- LogP: 6.08
- Rotatable bonds: 0
- Ring count: 17
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human L02 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c(n(CCCOC(=O)CCC(=O)OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ccccc34)C21
- Properties:
- ChEMBL ID: CHEMBL3809919
- Molecule type: Small molecule
- Molecular weight: 729.77
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 177.42
- LogP: 3.58
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6380; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c(n(CCOC(=O)CCC(=O)OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ccccc34)C21
- Properties:
- ChEMBL ID: CHEMBL3808599
- Molecule type: Small molecule
- Molecular weight: 715.74
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 177.42
- LogP: 3.19
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine brain tubulin polymerization after 1 hr by fluorescence assay relative to control
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1cc(-c2nc3cc(C)c(C)cc3[nH]2)c2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4291664
- Molecule type: Small molecule
- Molecular weight: 483.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.37
- LogP: 6.08
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1450; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2ccc3c(c2)c(-c2nc4cc(Cl)c(Cl)cc4[nH]2)cn3C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4277978
- Molecule type: Small molecule
- Molecular weight: 510.38
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.37
- LogP: 6.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Bovine viral diarrhea virus 1 infected in MDBK cells assessed as reduction in viral replication
- Assay organism: Bovine viral diarrhea virus 1
- Assay cell type: MDBK
- Target name: Bovine viral diarrhea virus 1
- Target type: ORGANISM
- Target organism: Bovine viral diarrhea virus 1

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: Cc1nn(-c2ccc(Cl)cc2)c2c1C(=O)N(c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL5433563
- Molecular weight: 323.78
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 3.99
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of free radical species generation in microsomes of Trypanosoma cruzi Dm28c epimastigotes spin adduct formation at 5 mM measured after 10 mins using DMPO spin trap by ESR spectroscopic method
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=c1oc2cc(O)cc(O)c2cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3913244
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## 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=c1oc2c(O)c(O)ccc2cc1-c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL3957454
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HUVEC cells assessed as inhibition of cell growth
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCc1ccccc1)N1CCN(c2ccc(O)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5281297
- Molecular weight: 311.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.67
- LogP: 2.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.94

## 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: CC(C)(CC(=O)N1CCN(c2ccc(O)cc2)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5277536
- Molecular weight: 338.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 3.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Growth factor receptor bound protein 2 SH2 domain in extracellular binding assay
- Target name: Growth factor receptor-bound protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C[C@H](NC(=O)C1(NC(=O)CCc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL88739
- Molecule type: Small molecule
- Molecular weight: 482.47
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 201.91
- LogP: -0.04
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52500; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)NC(=O)CCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL422957
- Molecule type: Small molecule
- Molecular weight: 565.56
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 217.02
- LogP: 0
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Trichophyton mentagrophytes
- Assay organism: Trichophyton mentagrophytes
- Target name: Trichophyton mentagrophytes
- Target type: ORGANISM
- Target organism: Trichophyton mentagrophytes

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(O)CC1
- Properties:
- ChEMBL ID: CHEMBL225131
- Preferred name: PSEUDOLARIC ACID C
- Molecule type: Small molecule
- Molecular weight: 390.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.13
- LogP: 2.3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.43

## 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]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prelamin-A/C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL710
- Preferred name: FINASTERIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 5623.4; units nM; pChEMBL 5.25; comment Inconclusive

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: The cyclohexane derivatives of the general formula I were investigated in a receptor binding assay with 3H-nociceptin/orphanin FQ with membranes from recombinant CHO-ORL1 cells. This test system was conducted in accordance with the method described by Ardati et al. (Mol. Pharmacol., 51, 1997, p. 816-824). The concentration of 3H-nociceptin/orphanin FQ in these experiments was 0.5 nM. The binding assays were carried out with in each case 20 μg of membrane protein per 200 μl batch in 50 mM hepes, pH 7.4, 10 mM MgCl2 and 1 mM EDTA. The binding to the ORL1 receptor was determined using in each case 1 mg WGA-SPA beads (Amersham-Pharmacia, Freiburg) by incubation of the batch for one hour at room temperature and subsequent measurement in a Trilux scintillation counter (Wallac, Finland).
- Assay organism: Homo sapiens
- Target name: Opioid growth factor receptor-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCc2c([nH]c3cc(F)ccc23)C12CCC(c1ccccc1)(N(C)C)CC2
- Properties:
- ChEMBL ID: CHEMBL3890825
- Molecule type: Small molecule
- Molecular weight: 419.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.34
- LogP: 4.94
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.1; units nM; pChEMBL 8.96; comment 323710

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCc2c([nH]c3ccccc23)C12CCC(c1ccccc1)(N(C)C)CC2
- Properties:
- ChEMBL ID: CHEMBL3919062
- Molecule type: Small molecule
- Molecular weight: 401.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.34
- LogP: 4.8
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.58