jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for PFCDPK1(P.falciparum) kinase domain
- Target name: Calcium-dependent protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL574738
- Preferred name: AST-487
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 529.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 94.65
- LogP: 5.11
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 8.5; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL1908396
- Molecule type: Small molecule
- Molecular weight: 480.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 103.83
- LogP: 5.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Solvolysis reactivity of the compound in presence of Ni(acac)2 at 23 degC in MeoH solution by UV spectrophotometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)CC3CC123
- Properties:
- ChEMBL ID: CHEMBL105716
- Molecule type: Small molecule
- Molecular weight: 344.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.7
- LogP: 2.39
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## 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: COC(=O)c1nc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)CC3CC123
- Properties:
- ChEMBL ID: CHEMBL4571911
- Molecule type: Unknown
- Molecular weight: 345.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 101.59
- LogP: 1.78
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]ccc23)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4088971
- Molecule type: Small molecule
- Molecular weight: 336.37
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.59
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24.4; units nM; pChEMBL 7.61

## Query Molecule B
- Canonical SMILES: Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2179124
- Molecule type: Small molecule
- Molecular weight: 354.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.36
- LogP: 5.43
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TRPM8 (unknown origin) expressed in HEK293 cells assessed as inhibition of WS12-induced Ca2+ elevation by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily M member 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2441929
- Preferred name: ACOLTREMON
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 289.42
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC1CCC(C(C)C)C(O)C1
- Properties:
- ChEMBL ID: CHEMBL256087
- Preferred name: MENTHOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 156.27
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.44
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibitory diameter
- Label type: binary
- Binary semantics: toxic
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(=O)N(O)CCCCCNC(=O)c1cccc(C(=O)NCCCCCN(O)C(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL109924
- Molecule type: Small molecule
- Molecular weight: 451.52
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 152.17
- LogP: 1.36
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.19

## 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 Inhibitory diameter; comment Not toxic
- type Inhibitory diameter; comment Not toxic
- type Inhibitory diameter; comment Not toxic

## Query Molecule B
- Canonical SMILES: CC(=O)N(O)CCCNC(=O)CN(CC(=O)NCCCN(O)C(C)=O)CC(=O)NCCCN(O)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL111009
- Molecule type: Small molecule
- Molecular weight: 533.58
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 212.16
- LogP: -2.48
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: UMSCC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL70590
- Preferred name: BORRELIDIN
- Molecule type: Small molecule
- Molecular weight: 489.65
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 127.85
- LogP: 4.64
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.48

## 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]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(N)=O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL3754066
- Molecule type: Small molecule
- Molecular weight: 488.67
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.64
- LogP: 4.04
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of endothelial lipase (unknown origin) using D31-POPC-HDL as substrate after 2 hrs in presence of human serum by LC/MS analysis
- Assay organism: Homo sapiens
- Target name: Endothelial lipase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Cn1c(=O)[nH]c(C(=O)N[C@H]2CC[C@@H](c3ccccc3)CC2)c(O)c1=O
- Properties:
- ChEMBL ID: CHEMBL4555254
- Molecule type: Unknown
- Molecular weight: 385.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.19
- LogP: 2.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48000; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: Nc1c(C(=O)N[C@@H]2CC[C@H](c3ccccc3)c3ccccc32)[nH]c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4586520
- Molecule type: Unknown
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.84
- LogP: 2.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant VEGFR1 using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5cccnc5)cccc4c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3739732
- Molecule type: Small molecule
- Molecular weight: 525.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.17
- LogP: 5.36
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.9; units nM; pChEMBL 8.31

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3740721
- Molecule type: Small molecule
- Molecular weight: 524.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.28
- LogP: 5.96
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of quinone reductase activity in mouse Hepa1c1c7 cells assessed as maximum fold change at 3.1 to 100 uM incubated for 24 hrs by MTT based assay
- Assay organism: Mus musculus
- Assay cell type: Hepa1c1c7
- Target name: NAD(P)H dehydrogenase [quinone] 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]34CO[C@@H](OC)C3=C[C@@H](O)C[C@@H]42)C1
- Properties:
- ChEMBL ID: CHEMBL5089552
- Molecule type: Unknown
- Molecular weight: 332.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 4.08
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2C[C@@H](Cl)[C@H](O)[C@@]3(O)CO)C1
- Properties:
- ChEMBL ID: CHEMBL5075645
- Molecule type: Unknown
- Molecular weight: 340.89
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 3.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Thermal stabilization of recombinant glucocerebrosidase assessed as enzyme activity at 150 uM at 48 degC after 60 mins
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCC(c3ccccc3)c3ccccc3)nn2)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1766470
- Molecule type: Small molecule
- Molecular weight: 454.53
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 143.89
- LogP: -0.22
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.27

## 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: O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1766473
- Molecule type: Small molecule
- Molecular weight: 408.5
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 143.89
- LogP: -1.23
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Activin receptor type-2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL3991933
- Molecule type: Small molecule
- Molecular weight: 308.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.65
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 901; units nM; pChEMBL 6.04; comment Active

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1289926
- Preferred name: AXITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 386.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MGC-803 cells assessed as inhibition of cell growth incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5422540
- Molecular weight: 452.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.91
- LogP: 5.38
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.44

## 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 IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5428732
- Molecular weight: 448.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.91
- LogP: 5.55
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
- Assay organism: Homo sapiens
- Target name: Sentrin-specific protease 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5278967
- Molecular weight: 678.75
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 210.22
- LogP: 8.65
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8500; units nM; pChEMBL 5.07; comment 1055542

## Query Molecule B
- Canonical SMILES: Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cc1C
- Properties:
- ChEMBL ID: CHEMBL5315679
- Molecular weight: 680.77
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 210.22
- LogP: 8.77
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Efficacy
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human DOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by by liquid scintillation counting assay relative to 10 uM DPDPE
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
- Properties:
- ChEMBL ID: CHEMBL4453368
- Molecule type: Unknown
- Molecular weight: 432.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.58
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## 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 Efficacy; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOc1ccc(CN2CCOCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4557264
- Molecule type: Unknown
- Molecular weight: 555.59
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.35
- LogP: 3.06
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(C)nc2sc3c(N)ncnc3c2c1C
- Properties:
- ChEMBL ID: CHEMBL444981
- Molecule type: Small molecule
- Molecular weight: 258.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.69
- LogP: 3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- 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; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: O=c1nc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1958406
- Molecule type: Small molecule
- Molecular weight: 310.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.35
- LogP: 2.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 9.52