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: Concentration required to produce 50% reduction in clonogenic survival of GC3/Cl cell line.
- Assay organism: Homo sapiens
- Assay cell type: GC3/Cl
- Target name: GC3/Cl
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: ClCCCN1c2ccccc2Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL323011
- Molecule type: Small molecule
- Molecular weight: 259.74
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: OCCN1CCN(CCCCN2c3ccccc3Oc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL327145
- Molecule type: Small molecule
- Molecular weight: 367.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 39.18
- LogP: 3.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum 106/1 harboring Ppcrt M74I, N75E, K76T, A220S, Q271E, N326S and I356T mutant gene, Pmdr1 N86Y mutant gene and Pfmrp H191Y and S437A mutant gene assessed as incorporation of [3]H hypoxanthine after 48 hrs by scintillation counter
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL303933
- Preferred name: PIPERAQUINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 535.52
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 38.74
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL307261
- Preferred name: ARTENIMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 284.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human HT-29 cell
- 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: Cc1cc2c(cc1C(=O)/C=C/c1ccc(C3N=NN=N3)cc1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL1289555
- Molecule type: Small molecule
- Molecular weight: 400.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.51
- LogP: 7.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23520; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CC(C)=CCOc1cccc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1289325
- Molecule type: Small molecule
- Molecular weight: 416.61
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 7.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to haematin assessed as inhibition of beta-haematin formation after 5 to 6 hrs by pyridine-ferrichrome-based method
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cn1c2ccccc2c2c(NCCCN)nc3ccc(Br)cc3c21
- Properties:
- ChEMBL ID: CHEMBL3233378
- Molecule type: Small molecule
- Molecular weight: 383.29
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.87
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.51

## 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 26600; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: O=C(NCCCNc1nc2ccc(F)cc2c2[nH]c3ccccc3c12)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3261971
- Molecule type: Small molecule
- Molecular weight: 427.48
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 81.84
- LogP: 5.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: C-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(S(C)(=O)=O)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL2207276
- Molecule type: Small molecule
- Molecular weight: 548.06
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 128.8
- LogP: 2.53
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2158827
- Molecule type: Small molecule
- Molecular weight: 477.43
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.01
- LogP: 5.38
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
- Assay organism: Hepatitis B virus
- Assay cell type: HBC
- Target name: Core antigen
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Fc1cccc(Sc2nc3ccccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL5559508
- Molecular weight: 244.29
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.68
- LogP: 3.85
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Oc2nc3ccccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5558343
- Molecular weight: 240.26
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.14
- LogP: 3.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of resting HMNC proliferation assessed as [3H]thymidine uptake at 10 ug/mL after 3 days by lymphoproliferation test relative to control
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@]1(O)C[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL517458
- Molecule type: Small molecule
- Molecular weight: 544.51
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 200.28
- LogP: 1.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL249447
- Molecule type: Small molecule
- Molecular weight: 516.46
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 211.28
- LogP: 1.03
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at rat alpha3beta4 nACHR expressed in HEK293 cells assessed as stimulation of 86Rb+ efflux after 2 hrs by liquid scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor; alpha3/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
- Properties:
- ChEMBL ID: CHEMBL2323568
- Molecule type: Small molecule
- Molecular weight: 272.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 3.06
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.66

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
- Properties:
- ChEMBL ID: CHEMBL2323572
- Molecule type: Small molecule
- Molecular weight: 292.81
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 2.89
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of jack bean alpha-mannosidase at 1 mM using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured after 20 mins by visible absorption spectroscopic method relative to control
- Assay organism: Canavalia ensiformis
- Target name: Alpha-mannosidase
- Target type: SINGLE PROTEIN
- Target organism: Canavalia ensiformis

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@H](O)CN[C@H]1c1cn(Cc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4214083
- Molecule type: Small molecule
- Molecular weight: 260.3
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.2
- LogP: -0.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.71

## 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@@H]1[C@H](O)CN[C@@H]1c1cn(Cc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4205305
- Molecule type: Small molecule
- Molecular weight: 260.3
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.2
- LogP: -0.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/CB-induced elastase release using MeO-Suc-Ala-Ala-Pro-Val-p-nitroanilide as substrate after 5 mins by spectrofluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL98350
- Preferred name: LY-294002
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5150; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](C)[C@H](C)C[C@@](C)(O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3814944
- Molecule type: Small molecule
- Molecular weight: 444.7
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.89
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@@]2(O)CN)cc1F
- Properties:
- ChEMBL ID: CHEMBL4550510
- Molecule type: Unknown
- Molecular weight: 426.86
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 129.54
- LogP: 0.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CN)cc1F
- Properties:
- ChEMBL ID: CHEMBL4517101
- Molecule type: Unknown
- Molecular weight: 460.31
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.65
- LogP: 2.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pseudomonas aeruginosa PqsR
- Assay organism: Pseudomonas aeruginosa
- Target name: Transcriptional regulator MvfR
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa PA14

## Reference Molecule A
- Canonical SMILES: CCCCCCS(=O)(=O)c1nccc(-n2ccnn2)n1
- Properties:
- ChEMBL ID: CHEMBL4453677
- Molecule type: Unknown
- Molecular weight: 295.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 90.63
- LogP: 1.41
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1nccc(-n2cnnn2)n1
- Properties:
- ChEMBL ID: CHEMBL4587386
- Molecule type: Unknown
- Molecular weight: 226.22
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 103.52
- LogP: -1.14
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HCV 1b con1 isolate recombinant NS5B Cdelta21 RNA dependent RNA polymerase overexpressed in Escherichia coli BL21(DE3) by surface plasmon resonance experiment
- Assay organism: Hepatitis C virus
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C([C@@H]2c2ccc(OCc4ccccc4)cc2F)S(=O)(=O)CC(C)(C)C3)n1
- Properties:
- ChEMBL ID: CHEMBL499826
- Molecule type: Small molecule
- Molecular weight: 613.71
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 108.83
- LogP: 6.68
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.79; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(OCc3ccccc3)cc2F)n1
- Properties:
- ChEMBL ID: CHEMBL507519
- Molecule type: Small molecule
- Molecular weight: 577.66
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.76
- LogP: 7.27
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
- Assay organism: Homo sapiens
- Target name: Lysosomal alpha-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/C(=O)O)=CC2=CC(=O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3593565
- Molecule type: Small molecule
- Molecular weight: 416.38
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 150.59
- LogP: 1.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: Cc1cc(O)c(O)cc1-c1cc(O)cc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3593568
- Molecule type: Small molecule
- Molecular weight: 232.23
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.48
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human AML cells
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## 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 EC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(C(=O)NO)cc1)NC1=CC(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4077645
- Molecule type: Small molecule
- Molecular weight: 350.33
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.57
- LogP: 1.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.43