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 human telomerase expressed in HEK293T cells treated before telomerase elongation by telomeric repeat amplification protocol assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Telomerase reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL336434
- Molecule type: Small molecule
- Molecular weight: 593.78
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 92.84
- LogP: 6.05
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: C[n+]1cc(NC(=O)c2ccc3ccc4ccc(C(=O)Nc5cc6ccccc6[n+](C)c5)nc4c3n2)cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL259739
- Molecule type: Small molecule
- Molecular weight: 550.62
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.74
- LogP: 5.24
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 2
- Fraction Csp3: 0.06
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in p21 level in human PC3 cell line with deleted p53
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C[C@@H]1N[C@H](C(=O)NCCN2CCOCC2)[C@@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL378638
- Molecule type: Small molecule
- Molecular weight: 577.53
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.7
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.48

## 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: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL379173
- Molecule type: Small molecule
- Molecular weight: 577.53
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.7
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Bacillus subtilis by broth microdilution method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-n2cc(/C=N/Nc3c(F)c(F)cc(F)c3F)c(-c3ccc(F)cc3F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4250075
- Molecule type: Small molecule
- Molecular weight: 490.36
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.51
- LogP: 5.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.16

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(F)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4239791
- Molecule type: Small molecule
- Molecular weight: 462.41
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.81
- LogP: 4.66
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 harboring RT Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathogenicity after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccco1
- Properties:
- ChEMBL ID: CHEMBL4858464
- Molecule type: Unknown
- Molecular weight: 557.68
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 121.35
- LogP: 5.5
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 26.4; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL4863197
- Molecule type: Unknown
- Molecular weight: 574.73
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 134.23
- LogP: 5.21
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human PPAR delta receptor
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL39894
- Molecule type: Small molecule
- Molecular weight: 435.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 6.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL36268
- Molecule type: Small molecule
- Molecular weight: 377.32
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 4.95
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SK-MEL-28 cells assessed as cell growth at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-28
- Target name: SK-MEL-28
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(=O)oc2c(C)c(OCc3nnc(S)o3)ccc12
- Properties:
- ChEMBL ID: CHEMBL1241997
- Molecule type: Small molecule
- Molecular weight: 332.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.36
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.57

## 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: Cc1c(OCc2nnc(S)o2)ccc2c(-c3ccccc3)cc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL1241995
- Molecule type: Small molecule
- Molecular weight: 366.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.36
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of mouse BA/F3 cells transfected with recombinant TEL-JAK2 kinase after 48 hrs by alamar blue assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(N2CCOCC2)n1)c1ncc(F)cn1
- Properties:
- ChEMBL ID: CHEMBL1087399
- Molecule type: Small molecule
- Molecular weight: 427.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 124.77
- LogP: 2.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(N2CCOCC2)n1)c1ccc(F)cn1
- Properties:
- ChEMBL ID: CHEMBL1087398
- Molecule type: Small molecule
- Molecular weight: 426.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 111.88
- LogP: 3.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)N1C1C=C(C#Cc2ccccn2)CCC1
- Properties:
- ChEMBL ID: CHEMBL2113099
- Molecule type: Small molecule
- Molecular weight: 328.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.27
- LogP: 3.21
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5249; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: C(#Cc1ccccn1)C1=CC(Sc2ccc3ccccc3c2)CCC1
- Properties:
- ChEMBL ID: CHEMBL196343
- Molecule type: Small molecule
- Molecular weight: 341.48
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.89
- LogP: 5.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse NIH/3T3 cells assessed as growth inhibition after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## 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: COc1cc(-c2nc(SC)[nH]c2-c2cccc(OC)c2OC)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2380500
- Molecule type: Small molecule
- Molecular weight: 416.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.83
- LogP: 4.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Toxoplasma gondii thymidylate synthase
- Assay organism: Toxoplasma gondii
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL522363
- Molecule type: Small molecule
- Molecular weight: 448.48
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 166.68
- LogP: 2.62
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL495124
- Molecule type: Small molecule
- Molecular weight: 339.45
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.77
- LogP: 4.18
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
- Assay organism: Hepatitis C virus subtype 1a
- Target name: Nonstructural protein 5A
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)cc2-3)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4519639
- Molecule type: Unknown
- Molecular weight: 804.95
- Heavy atoms: 59
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 183.87
- LogP: 7.14
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.01; units nM; pChEMBL 10.96

## Query Molecule B
- Canonical SMILES: COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
- Properties:
- ChEMBL ID: CHEMBL4583723
- Molecule type: Unknown
- Molecular weight: 849
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 193.1
- LogP: 7.01
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 10.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT29 cells
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O
- Properties:
- ChEMBL ID: CHEMBL228831
- Preferred name: ELAEODENDROSIDE T
- Molecule type: Small molecule
- Molecular weight: 588.69
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 129.98
- LogP: 2.94
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O
- Properties:
- ChEMBL ID: CHEMBL388773
- Preferred name: ELAEODENDROSIDE B
- Molecule type: Small molecule
- Molecular weight: 516.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 103.68
- LogP: 3.01
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human full-length N-terminal GDT-tagged MKNK1 T334D mutant expressed in baculovirus expression system using RS peptide as substrate incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of yawning and scratching was determined in Baboons at a dose 2 mg/kg; absent
- Assay organism: Cercopithecidae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CN(C)C)CC21
- Properties:
- ChEMBL ID: CHEMBL28722
- Molecule type: Small molecule
- Molecular weight: 359.55
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.36
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.69

## 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: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CNC)CC21
- Properties:
- ChEMBL ID: CHEMBL28077
- Molecule type: Small molecule
- Molecular weight: 345.53
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: The compound was tested in vivo for percent inhibition in ET-1 challenge in rats at 15 mg/kg; not active
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2)OCO3)c1Br
- Properties:
- ChEMBL ID: CHEMBL283136
- Molecule type: Small molecule
- Molecular weight: 486.33
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.76
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## 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: Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL278114
- Molecule type: Small molecule
- Molecular weight: 411.89
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.3
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0