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 rat microsomal SOAT assessed as reduction in cholesteryl oleate formation from oleoyl co-enzyme A pretreated for 15 mins followed by oleoyl co-enzyme A addition after 10 mins by HPTLC method
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNC(=O)Nc1ccc(-c2sc(C)nc2-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4075315
- Molecule type: Small molecule
- Molecular weight: 495.71
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 8.97
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48630; units nM; pChEMBL 4.31
- type IC50; relation =; value 48640.72; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCNC(=O)Nc1ccc(-c2sc(C)nc2-c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4076220
- Molecule type: Small molecule
- Molecular weight: 491.75
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 9.14
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid beta (1-42) (unknown origin) fibril formation at 20 uM after 24 hrs by transmission electron microscopy
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3343708
- Molecule type: Small molecule
- Molecular weight: 448.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.01
- LogP: 5.23
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.49

## 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: CCCN(C)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3343713
- Molecule type: Small molecule
- Molecular weight: 448.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.01
- LogP: 5.23
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as substrate after 60 mins
- Assay organism: Homo sapiens
- Target name: Coagulation factor VII/tissue factor
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL75084
- Molecule type: Small molecule
- Molecular weight: 515.02
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 125.89
- LogP: 3.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL4202662
- Molecule type: Small molecule
- Molecular weight: 676.83
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 209.12
- LogP: 1.79
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibition of 5-lipoxygenase of human PMN stimulated by calcium ionophore A-23187 for the formation of 5-HETE
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\[C@@H]1CC(C)=C(C)C[C@H]1/C=C\C/C=C\CCCC(=O)[O-].[K+]
- Properties:
- ChEMBL ID: CHEMBL82171
- Molecule type: Small molecule
- Molecular weight: 436.72
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.13
- LogP: 3.86
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\[C@@H]1C[C@H]1/C=C\C/C=C\CCCC(=O)[O-].[K+]
- Properties:
- ChEMBL ID: CHEMBL84549
- Molecule type: Small molecule
- Molecular weight: 368.6
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.13
- LogP: 2.13
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)c5coc([N+](=O)[O-])c5)C4)c3c2)cc1C#N
- Properties:
- ChEMBL ID: CHEMBL4457318
- Molecule type: Unknown
- Molecular weight: 499.49
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 160.31
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2120; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibiofilm activity against Staphylococcus aureus ATCC 29213 after 24 hrs by safranin staining based assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCn1nc(C)cc1C(=O)/C(=N\Nc1cccc(Cl)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3959371
- Molecule type: Small molecule
- Molecular weight: 334.76
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.58
- LogP: 2.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C(=N/Nc1cccc(C)c1)C(=O)c1cc(C)nn1CC
- Properties:
- ChEMBL ID: CHEMBL3950663
- Molecule type: Small molecule
- Molecular weight: 342.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.58
- LogP: 2.73
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Recovery of growth in Escherichia coli BW25113 delta entA assessed as reversal of growth at 10 uM in presence of 0.1 uM iron(III) chloride hexahydrate by growth recovery assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C(NCc1cc(CNC(=O)c2cccc(O)c2O)c([N+](=O)[O-])c(CNC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL4848232
- Molecule type: Unknown
- Molecular weight: 618.56
- Heavy atoms: 45
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 251.82
- LogP: 2.62
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.07

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(OC(C)=O)c3OC(C)=O)c(CNC(=O)c3cccc(OC(C)=O)c3OC(C)=O)c([N+](=O)[O-])c2)c1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4852692
- Molecule type: Unknown
- Molecular weight: 870.78
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 17
- TPSA: 288.24
- LogP: 3.94
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MT4 cells at 1 to 100 uM after 6 days by colorimetric assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL501187
- Molecule type: Small molecule
- Molecular weight: 563.74
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 162.59
- LogP: 3.76
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## 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: CCCCCCCCCCCCCCCCCCNc1nc(=O)c2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL501188
- Molecule type: Small molecule
- Molecular weight: 547.74
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.36
- LogP: 4.79
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cIAP1 degradation in human SK-MEL-28 cells assessed as reduction in cIAP1 protein level at 1 uM incubated for 3 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-28
- Target name: Baculoviral IAP repeat-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
- Properties:
- ChEMBL ID: CHEMBL4437401
- Molecule type: Unknown
- Molecular weight: 578.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 133.91
- LogP: 1.85
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.37

## 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: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2431768
- Preferred name: LCL-161
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 500.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.4
- LogP: 3.85
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL1802329
- Molecule type: Small molecule
- Molecular weight: 562.57
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 108.4
- LogP: 3.44
- Rotatable bonds: 11
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL2204263
- Preferred name: JNJ-41443532
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 482.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.56
- LogP: 2.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LO2 cells after 24 to 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c3c2OC(C)(C)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2442210
- Molecule type: Small molecule
- Molecular weight: 531.67
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.91
- LogP: 6.69
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8200; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: C=CC(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(CC)CC)cc2)c2c1C=CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL2442147
- Molecule type: Small molecule
- Molecular weight: 431.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 5.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition incubated for 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2nc(N3CCCN(C)CC3)cc(NC3CCN(C)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL5177016
- Molecular weight: 383.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 43.87
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2450; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(N3CCCN(C)CC3)cc(NC3CCN(C)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5200051
- Molecular weight: 383.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 43.87
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Protein kinase C beta 1
- Assay organism: Homo sapiens
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1794808
- Molecule type: Small molecule
- Molecular weight: 1074.95
- Heavy atoms: 78
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 20
- TPSA: 421.84
- LogP: 3.83
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: NC[C@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL421866
- Molecule type: Small molecule
- Molecular weight: 550.52
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 216.71
- LogP: 2.13
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human proteasome subunit beta type-2i using fluorogenic substrate by UV-spectrometry
- Assay organism: Homo sapiens
- Target name: Proteasome subunit beta type-10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)/C=C(\C)c1cc2c(cn1)C(=O)c1c(cc(OC)c(O)c1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5205926
- Molecular weight: 367.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.72
- LogP: 3.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43000; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: CCC(C)/C=C(\C)c1cc2c(cn1)C(=O)C1=C(N)C(=O)C(OC)=CC1=C2
- Properties:
- ChEMBL ID: CHEMBL5180193
- Molecular weight: 350.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.28
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK1/JAK3 in human PBMC assessed as inhibition of IL2-stimulated STATs phosphorylation preincubated for 30 mins prior to IL2 challenge measured after 15 mins by intracellular phosflow staining
- Assay organism: Homo sapiens
- Target name: JAK3/JAK1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
- Properties:
- ChEMBL ID: CHEMBL1938654
- Molecule type: Small molecule
- Molecular weight: 418.54
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 114.18
- LogP: 2.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 625; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: COCCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
- Properties:
- ChEMBL ID: CHEMBL1938656
- Molecule type: Small molecule
- Molecular weight: 462.6
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 123.41
- LogP: 3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.35