jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in 25% rat serum assessed as cleavage at Arg(5)-Asn(6) site at 1 mM at 37 degC by RP-HPLC method
- Assay organism: Rattus norvegicus
- Assay tissue: Serum
- Target name: Serum
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3315278
- Molecule type: Small molecule
- Molecular weight: 933.13
- Heavy atoms: 67
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 10
- TPSA: 375.79
- LogP: -1.79
- Rotatable bonds: 28
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)N[C@@H](CC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3425593
- Molecule type: Small molecule
- Molecular weight: 1016.17
- Heavy atoms: 72
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 11
- TPSA: 391.58
- LogP: -1.3
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
- Assay organism: Homo sapiens
- Target name: Monoglyceride lipase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N\NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5195403
- Molecular weight: 347.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.86
- LogP: 2.25
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5193719
- Molecular weight: 333.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.86
- LogP: 1.95
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at kappa-opioid receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL333357
- Preferred name: ENDOMORPHIN 2
- Molecule type: Protein
- Molecular weight: 571.68
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 1.19
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.22

## 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 Emax; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4442534
- Molecule type: Unknown
- Molecular weight: 1165.45
- Heavy atoms: 85
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 346.15
- LogP: 2.66
- Rotatable bonds: 30
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HMG CoA reductase (unknown origin) measured for 10 mins in presence of NADPH by microplate reader analysis
- Assay organism: Homo sapiens
- Target name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1ncc(-c2ncc(-c3ccc4ccccc4c3)n2CCCC(C)(C)C)n1CCCCCNC
- Properties:
- ChEMBL ID: CHEMBL5409584
- Molecular weight: 481.69
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.67
- LogP: 6.76
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.19

## 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: C#Cc1ncc(-c2ncc(-c3ccc4ccccc4c3)n2CC2CCCCC2)n1CCCCCNC
- Properties:
- ChEMBL ID: CHEMBL5434129
- Molecular weight: 479.67
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.67
- LogP: 6.52
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL369271
- Molecule type: Small molecule
- Molecular weight: 191.64
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: 0.99
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1202.26; units nM; pChEMBL 5.92
- type Ki; relation =; value 15.85; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: COc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL176402
- Molecule type: Small molecule
- Molecular weight: 187.22
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.39
- LogP: 0.34
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to decoding site rRNA of ribosome in TNT rabbit reticulocyte lysate assessed as inhibition of IDUA Q70X nonsense mutant gene translation after 90 mins by dual luciferase reporter gene assay
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](N)[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]2O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3809763
- Molecule type: Small molecule
- Molecular weight: 596.61
- Heavy atoms: 39
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 17
- TPSA: 357.21
- LogP: -7.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.12

## 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: NC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]2O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3808693
- Molecule type: Small molecule
- Molecular weight: 582.58
- Heavy atoms: 38
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 17
- TPSA: 357.21
- LogP: -7.94
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of human ApoA1 gene expression in stably transfected human HepG2 cells coexpressing luciferase reporter gene after 18 hrs by luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL1232461
- Preferred name: MOLIBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2153434
- Molecule type: Small molecule
- Molecular weight: 423.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to nACh alpha6beta2 receptor (unknown origin) assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor; alpha6/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [18F]CCCc1cncc(OC[C@@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL5430462
- Molecular weight: 223.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 1.72
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.67; units nM; pChEMBL 9.17

## Query Molecule B
- Canonical SMILES: CN1CC=C[C@H]1COc1cccnc1[18F]
- Properties:
- ChEMBL ID: CHEMBL5438932
- Molecular weight: 207.24
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.36
- LogP: 1.47
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mTORC1/mTORC2 in TLR9-activated human plasmacytoid dendritic cells at 1 uM assessed as decrease in CpG-A stimulated SLC7A11 expression
- Assay organism: Homo sapiens
- Assay cell type: Plasmacytoid dendritic cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL1231124
- Preferred name: AZD-1480
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 348.77
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.3
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL1256459
- Preferred name: TORIN1
- Molecule type: Small molecule
- Molecular weight: 607.64
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.33
- LogP: 6.83
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BGC823 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3nc(C)c(C)nc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H](C)N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4081626
- Molecule type: Small molecule
- Molecular weight: 661.97
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.4
- LogP: 8.36
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6160; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3nc(C)c(C)nc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H](C)NC(=O)CNC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4072162
- Molecule type: Small molecule
- Molecular weight: 733.05
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.51
- LogP: 7.74
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photodynamic inactivation of Escherichia coli ATCC 25922 assessed as reduction in genomic DNA level at 5 uM preincubated for 10 mins followed by visible light irradiation for 15 mins by agarose gel electrophoresis
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL2403178
- Molecule type: Unknown
- Molecular weight: 1133.48
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 69
- LogP: -0.5
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.08

## 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[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL2403179
- Molecule type: Unknown
- Molecular weight: 1186.46
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.88
- LogP: -5.36
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as reduction in cell viability at 5 uM measured after 48 hrs 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: C=C(C)[C@H]1CC[C@@](C)(O)[C@@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C2O)C1
- Properties:
- ChEMBL ID: CHEMBL4464354
- Molecule type: Unknown
- Molecular weight: 518.69
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 7.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.19

## 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)[C@@H]1CC[C@@](C)(O)[C@H]1CC1=C2O[C@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O
- Properties:
- ChEMBL ID: CHEMBL5414814
- Molecular weight: 500.68
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 5.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human BGC-823 cells assessed as upregulation of IL-2 protein expression at IC50 after 48 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(=O)OCCC[Se]C(F)(F)F)c1cccc(C(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4851159
- Molecule type: Unknown
- Molecular weight: 443.32
- Heavy atoms: 27
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.6
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.26

## 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(C(=O)OCCC[Se]C(F)(F)F)c1ccc(-c2ccccc2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4878200
- Molecule type: Unknown
- Molecular weight: 433.3
- Heavy atoms: 26
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 5.17
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- 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: Inhibition of PIM2 (unknown origin) using ARKRRRHPSGPPTA as peptide substrate by ADP Hunter Plus assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
- Properties:
- ChEMBL ID: CHEMBL4878958
- Molecule type: Unknown
- Molecular weight: 567.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 123.17
- LogP: 4.98
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.04; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
- Properties:
- ChEMBL ID: CHEMBL4860369
- Molecule type: Unknown
- Molecular weight: 549.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 123.17
- LogP: 4.84
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/EGFR del19 mutant in human HCC827 cells assessed as induction of EGFR degradation at 333 nM measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: Protein cereblon/Epidermal growth factor receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2Cc3c(NC(=O)CCCCCCCN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cccc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4744509
- Molecule type: Unknown
- Molecular weight: 838.03
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 169.72
- LogP: 7.29
- Rotatable bonds: 16
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.06

## 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=C1CCC(N2Cc3c(NC(=O)CCCCCCN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cccc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4751738
- Molecule type: Unknown
- Molecular weight: 824
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 169.72
- LogP: 6.9
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0