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 Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Melanoma-associated antigen 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5208958
- Molecular weight: 1355.54
- Heavy atoms: 96
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 18
- TPSA: 522.66
- LogP: -2.27
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.6; units nM; pChEMBL 7.97

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5175748
- Molecular weight: 1204.38
- Heavy atoms: 85
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 16
- TPSA: 464.88
- LogP: -2.11
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)C1OC(SC2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL363976
- Molecule type: Small molecule
- Molecular weight: 617.67
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 147.13
- LogP: 1.63
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL1330
- Preferred name: MORPHINE GLUCURONIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 461.47
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 149.15
- LogP: -0.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to rat recombinant L-FABP high affinity site expressed in Escherichia coli BL21(DE3) at 15 deg C by fluorimetric assay
- Assay organism: Rattus norvegicus
- Target name: Fatty acid-binding protein, liver
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL981
- Preferred name: FENOFIBRIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.76
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL672
- Preferred name: FENOFIBRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 360.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Decrease in cyclin B1 expression in human LNCAP cells at 5 uM after 48 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2/C(=N/Cc3ccccc3)[Se]/C(=C/I)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1254183
- Molecule type: Small molecule
- Molecular weight: 589.45
- Heavy atoms: 29
- Hydrogen bond acceptors: 3
- TPSA: 41.9
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.27

## 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: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2/C(=N/C3CCCCC3)[Se]/C(=C/I)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1254268
- Molecule type: Small molecule
- Molecular weight: 581.47
- Heavy atoms: 28
- Hydrogen bond acceptors: 3
- TPSA: 41.9
- LogP: 5.3
- Rotatable bonds: 4
- Ring count: 3
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCC(c4ccccc4)CC3)CC2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4542899
- Molecule type: Unknown
- Molecular weight: 426.63
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 4.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 865; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CC1CCN(C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4444831
- Molecule type: Unknown
- Molecular weight: 323.46
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.51
- LogP: 1.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to relax the electrically stimulated rabbit ear artery was determined
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL588
- Preferred name: FENOLDOPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.76
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 2.73
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: NCCc1ccc(O)c2c1CC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL278188
- Molecule type: Small molecule
- Molecular weight: 192.22
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 0.39
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PRMT1 (unknown origin) incubated for 30 mins by AlphaLISA assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCN(C)Cc1ccc(-c2ccc(C(=N)N)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL5612606
- Molecular weight: 286.38
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.28
- LogP: 1.88
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2060; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: CN(CCN)Cc1csc(-c2ccc(C(=N)N)nc2)n1
- Properties:
- ChEMBL ID: CHEMBL5612079
- Molecular weight: 290.4
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.91
- LogP: 0.88
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human IL-15Ralpha-sushi domain/human IL-15-induced mouse 32D-beta cell proliferation preincubated for 30 mins with protein followed by cell addition measured after 2.5 days by Alamar blue reduction assay
- Assay organism: Mus musculus
- Target name: IL15-IL15 receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4078041
- Molecule type: Small molecule
- Molecular weight: 581.19
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.7
- LogP: 6.55
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4074888
- Molecule type: Small molecule
- Molecular weight: 540.64
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.7
- LogP: 5
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Matrix metalloprotease-13
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)CC(NC(=O)OC(C)(C)C)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL327901
- Molecule type: Small molecule
- Molecular weight: 374.42
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 131.03
- LogP: 0.87
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.5

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL93058
- Molecule type: Small molecule
- Molecular weight: 394.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.57
- LogP: 1.62
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of T4 DNA polymerase at 100 uM
- Assay organism: Tequatrovirus T4
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1)C1(OC2=O)C(C)=CC(=O)C1O
- Properties:
- ChEMBL ID: CHEMBL408995
- Preferred name: TALAROFLAVONE
- Molecule type: Small molecule
- Molecular weight: 276.24
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 0.66
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## 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(O)c2c(=O)oc3c(c2c1)C(C)CC3=O
- Properties:
- ChEMBL ID: CHEMBL260980
- Molecule type: Small molecule
- Molecular weight: 260.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.74
- LogP: 2.2
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HEK293 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(O)c(-c2cc(CC=C)cc(C(c3ccccc3OC)N3CCOCC3)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL4784486
- Molecule type: Unknown
- Molecular weight: 471.6
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 5.65
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30730; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(O)c(-c2cc(CC=C)cc(C(c3ccc(OC)cc3)N3CCOCC3)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL4794553
- Molecule type: Unknown
- Molecular weight: 471.6
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 5.65
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of compound in mouse liver microsomes at 1 uM measured at 5 to 60 mins in presence of NADPH by LC-MS/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CONC(=N)NCCC[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccn1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3775170
- Molecule type: Small molecule
- Molecular weight: 614.77
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 168.85
- LogP: 1.27
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)N[C@@H](CCCONC(=N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccn2)CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3775854
- Molecule type: Small molecule
- Molecular weight: 600.75
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 182.84
- LogP: 1.01
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Agonist activity
- Label type: binary
- Binary semantics: activity
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCOC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL166089
- Molecule type: Small molecule
- Molecular weight: 693.8
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 205.02
- LogP: 3.49
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.07

## 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 Agonist activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL316561
- Preferred name: PROGLUMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 334.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.71
- LogP: 2.3
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
- Target name: Serine/threonine-protein phosphatase
- Target type: SINGLE PROTEIN
- Target organism: Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)

## Reference Molecule A
- Canonical SMILES: COC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1906246
- Molecule type: Small molecule
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 103.3; units nM; pChEMBL 6.99; comment active

## Query Molecule B
- Canonical SMILES: COC(=O)Cn1nc(-c2ccccc2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL1455662
- Molecule type: Small molecule
- Molecular weight: 300.75
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Residual contractile activity
- Label type: binary
- Binary semantics: activity
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
- Properties:
- ChEMBL ID: CHEMBL181
- Preferred name: DIAZOXIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 230.68
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.53
- LogP: 1.68
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 Residual contractile activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)C(C)NC1=NS(=O)(=O)c2cnccc2N1
- Properties:
- ChEMBL ID: CHEMBL32111
- Molecule type: Small molecule
- Molecular weight: 268.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.45
- LogP: 1.19
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1