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 cell growth in serum-starved human Ramos cells incubated for 1 hr followed by anti-human IgM F(ab)2 measured after 5 mins
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Ramos
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2nc(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)[nH]c2cc1C
- Properties:
- ChEMBL ID: CHEMBL5624499
- Molecular weight: 344.38
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.96
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47.7; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2ccc3[nH]c(-c4n[nH]cc4Nc4ncnc5[nH]ccc45)nc3c2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL5630115
- Molecular weight: 429.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 123.43
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1nc2cc(-c3nnc(O)c4ccccc34)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1530518
- Molecule type: Small molecule
- Molecular weight: 335.32
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.02
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## 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
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
- Properties:
- ChEMBL ID: CHEMBL3112972
- Molecule type: Small molecule
- Molecular weight: 429.32
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.47
- LogP: 6.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against multidrug resistant human CEM/ADR5000 cells
- Assay organism: Homo sapiens
- Assay cell type: ADR5000
- Target name: ADR5000 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c(-c3ccc4c(c3O)[C@@H](C)N[C@H](C)C4)c(C)c(-c3c(C)c(-c4ccc5c(c4O)[C@@H](C)N[C@H](C)C5)c4cccc(OC)c4c3O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL3827978
- Molecule type: Small molecule
- Molecular weight: 724.9
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 123.44
- LogP: 9.64
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16610; units nM; pChEMBL 4.78
- type IC50; relation =; value 7590; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: CDK6/cyclin D1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1(O)CCC[C@@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(N)(=O)=O)CC3)nc21
- Properties:
- ChEMBL ID: CHEMBL5786014
- Molecular weight: 472.52
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 143.44
- LogP: 1.28
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62; comment 732092
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62; comment 965673
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62; comment 1187457

## Query Molecule B
- Canonical SMILES: CNS(=O)(=O)N1CCC(Nc2ncc3cc(C)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL6005561
- Molecular weight: 450.57
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.45
- LogP: 0.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 9.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Noncompetitive inhibition of CcrA using cezafolin as substrate incubated for 30 mins prior to substrate addition by Lineweaver-burk plot analysis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: S=c1[nH]nc(-c2ccncc2)s1
- Properties:
- ChEMBL ID: CHEMBL596214
- Molecule type: Small molecule
- Molecular weight: 195.27
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: Sc1nnc(-c2ccccn2)s1
- Properties:
- ChEMBL ID: CHEMBL2064049
- Molecule type: Small molecule
- Molecular weight: 195.27
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 38.67
- LogP: 1.89
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rat L-type calcium channel (verapamil site) at 10 uM
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1ccc(CN2CCN([C@H]3CC[C@@](O)(c4cccc(C(F)(F)F)c4)CC3)CC2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL4777551
- Molecule type: Unknown
- Molecular weight: 435.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.57
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc([C@H]2CC[C@@H](N3CCN(c4cccnc4)CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4435596
- Molecule type: Unknown
- Molecular weight: 335.5
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
- Assay organism: Homo sapiens
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL581498
- Molecule type: Small molecule
- Molecular weight: 664.87
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 128.28
- LogP: 4.38
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL3264799
- Molecule type: Small molecule
- Molecular weight: 642.88
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 6.17
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 2,3 dioxygenase
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(F)cc1-c1cc[nH]n1
- Properties:
- ChEMBL ID: CHEMBL505230
- Molecule type: Small molecule
- Molecular weight: 178.17
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.91
- LogP: 1.92
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CCCCNC1C2=C(OC(C)(C)C1O)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL260961
- Molecule type: Small molecule
- Molecular weight: 329.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.63
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Angiogenic activity in mouse C2C12 cells assessed as accumulation PDGF-BB protein expression at 300 uM by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: C2C12
- Target name: C2C12
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5074637
- Molecule type: Unknown
- Molecular weight: 376.41
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.61
- LogP: 0.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## 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: COc1ccc(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5080765
- Molecule type: Unknown
- Molecular weight: 376.41
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.61
- LogP: 0.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human OSBP in human hTERT-RPE1 cells co-transfected with GFP-P4MSidM and TagBFP-betaGalT1 assessed as increase in PI4P at TGN by measuring GFP-P4M fluorescence and measured after 50 mins by immunofluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: hTERT-RPE1
- Target name: Oxysterol-binding protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCc2c(O)cc(/C=C/c3cc(O)c4c(c3)C[C@@H]3C(C)(C)[C@H](OC=O)CC[C@@]3(C)O4)cc2O1
- Properties:
- ChEMBL ID: CHEMBL5399392
- Molecular weight: 492.61
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 6.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## 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: CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc1O
- Properties:
- ChEMBL ID: CHEMBL223142
- Preferred name: SCHWEINFURTHIN G
- Molecule type: Small molecule
- Molecular weight: 464.6
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.15
- LogP: 5.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of apoptosis in Bad-deficient MEF assessed as appearance of fragmented nuclei and cell membrane blebbing after 24 hrs by DAPI staining
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: MEF
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C
- Properties:
- ChEMBL ID: CHEMBL3417395
- Molecule type: Small molecule
- Molecular weight: 405.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.18
- LogP: 4.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccc(N(C)C)cc3)c2)N=C1C
- Properties:
- ChEMBL ID: CHEMBL3417402
- Molecule type: Small molecule
- Molecular weight: 457.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.76
- LogP: 4.71
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Pichia kudriavzevii
- Target type: ORGANISM
- Target organism: Pichia kudriavzevii

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2252107
- Preferred name: ISOPROPYL CINNAMATE
- Molecule type: Small molecule
- Molecular weight: 190.24
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## 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: CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C(OCC)C(C)(O)CC1
- Properties:
- ChEMBL ID: CHEMBL4292373
- Molecule type: Small molecule
- Molecular weight: 374.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PXF 1752L cells by propidium iodide-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: PXF 1752L
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/[N+]([O-])=N/[C@@H](COC)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2152473
- Preferred name: ELAIOMYCIN H
- Molecule type: Small molecule
- Molecular weight: 259.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.75
- LogP: 1.81
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5990; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CCCCCC/C=C\[N+]([O-])=N\[C@@H](COC)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2152468
- Preferred name: ELAIOMYCIN
- Molecule type: Small molecule
- Molecular weight: 258.36
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.89
- LogP: 2.83
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11 cells harboring FLT3-ITD mutant assessed as reduction in cell viability
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2cc(-c3nn(CCCCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL4846560
- Molecule type: Unknown
- Molecular weight: 410.44
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 171
- LogP: 2.25
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4130; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Nc1nc2cc(-c3nn(CC4CCN(C(=O)c5ccc(C(=O)NO)s5)CC4)c4ncnc(N)c34)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL4879288
- Molecule type: Unknown
- Molecular weight: 533.57
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 191.31
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2cc(Br)ccc2/C1=N/NC(=O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL4455386
- Molecule type: Unknown
- Molecular weight: 360.17
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.79
- LogP: 2.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC(=O)N/N=C1\C(=O)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4465201
- Molecule type: Unknown
- Molecular weight: 343.47
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.56
- LogP: 4.38
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.66