jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Hypolipidemic activity in tyloxapol-induced Kunming mouse model of hyperlipidemia assessed as reduction in serum total cholesterol level at 100 mg/kg, po measured after 24 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL672
- Preferred name: FENOFIBRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 360.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## 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: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N
- Properties:
- ChEMBL ID: CHEMBL1551724
- Preferred name: ACADESINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 258.23
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 156.85
- LogP: -2.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cy3B-labeled ligand binding to recombinant human ERG expressed in HEK293 cells by fluorescence polarization method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1
- Properties:
- ChEMBL ID: CHEMBL4096468
- Molecule type: Small molecule
- Molecular weight: 313.28
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.16
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CC(C)(N)c1nc(-c2cccc(OC(F)(F)F)c2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL4066520
- Molecule type: Small molecule
- Molecular weight: 285.27
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.93
- LogP: 3.17
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells using DYRKtide peptide as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
- Properties:
- ChEMBL ID: CHEMBL1230165
- Preferred name: SILMITASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 349.78
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.6; units nM; pChEMBL 8.34

## Query Molecule B
- Canonical SMILES: CC(C)CN1CCC(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5289681
- Molecular weight: 391.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.05
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Transactivation of GAL4-fused human PPARalpha ligand binding domain transfected in african green monkey COS7 cells at 10 uM by luciferase reporter gene assay relative to GW7647
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cccn1Cc1ccc(CNC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1
- Properties:
- ChEMBL ID: CHEMBL2180624
- Molecule type: Small molecule
- Molecular weight: 435.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.36
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.63

## 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: CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2180619
- Molecule type: Small molecule
- Molecular weight: 383.49
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.36
- LogP: 3.85
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding assay (PTK2)
- Assay organism: Homo sapiens
- Target name: Focal adhesion kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4518706
- Preferred name: PF-00911705
- Molecule type: Unknown
- Molecular weight: 508.49
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 142.1
- LogP: 2.53
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 721; units nM; pChEMBL 6.14; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3137331
- Preferred name: DEFACTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 510.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 142.1
- LogP: 2.4
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT8 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: HCT-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## 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 = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1O)COCC2c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4288857
- Molecule type: Small molecule
- Molecular weight: 346.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 3.09
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for plaque inhibition in HSV-1 in cell culture, activity is determined by plaque reduction assay
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: NCCOCn1cnc2c(O)nc(N)nc21
- Properties:
- ChEMBL ID: CHEMBL38124
- Molecule type: Small molecule
- Molecular weight: 224.22
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.1
- LogP: -0.95
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS CoV 3C-like protease
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Replicase polyprotein 1a
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: CCCCN1C(=O)C(=O)c2cc(I)ccc21
- Properties:
- ChEMBL ID: CHEMBL209287
- Molecule type: Small molecule
- Molecular weight: 329.14
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 66000; units nM; pChEMBL 4.18
- type Ki; relation =; value 66069.34; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: CN1C(=O)C(=O)c2cc(C(N)=O)ccc21
- Properties:
- ChEMBL ID: CHEMBL148483
- Molecule type: Small molecule
- Molecular weight: 204.18
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 80.47
- LogP: -0.06
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity activity against human MCF7 cells by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL83
- Preferred name: TAMOXIFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CC1CCN(CCOc2ccc(Cc3c(O)ccc4ccccc34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1823997
- Molecule type: Small molecule
- Molecular weight: 375.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
- Assay cell type: CV-1
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-c1nc(COc2ccc(CC(OC(C)C)C(=O)O)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL433306
- Molecule type: Small molecule
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.68
- LogP: 4.04
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL80905
- Molecule type: Small molecule
- Molecular weight: 466.41
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.91
- LogP: 4.63
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: DNA-directed RNA polymerase subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli O127:H6 (strain E2348/69 / EPEC)

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6
- Properties:
- ChEMBL ID: CHEMBL2046885
- Molecule type: Small molecule
- Molecular weight: 900.04
- Heavy atoms: 65
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 216.42
- LogP: 6.67
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64000; units nM; pChEMBL 4.19
- type IC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(OCCCCN7CCN(CCn8ccnc8)CC7)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2046886
- Molecule type: Small molecule
- Molecular weight: 1035.2
- Heavy atoms: 75
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 237.48
- LogP: 6.62
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Stromal cell-derived factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(-c2nc(SCC(=O)O)nc(SCC(=O)O)n2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4874433
- Molecule type: Unknown
- Molecular weight: 379.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.27
- LogP: 2.82
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.7

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)CCCSc1nc(SCCCC(=O)O)nc(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4865245
- Molecule type: Unknown
- Molecular weight: 393.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.27
- LogP: 3.45
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against nevirapine-resistant SIV mac251 infected in human MT4 cells
- Assay organism: Simian immunodeficiency virus - mac251
- Assay cell type: MT4
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3747547
- Molecule type: Small molecule
- Molecular weight: 514.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 132.8
- LogP: -1.41
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.3

## 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 EC50; relation =; value 2210; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL163
- Preferred name: RITONAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell viability by tryptan blue staining method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL239211
- Molecule type: Small molecule
- Molecular weight: 258.23
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: C[C@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL392591
- Molecule type: Small molecule
- Molecular weight: 258.23
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of guinea pig protein-glutamine gamma-glutamyltransferase 2 assessed as fluorescent intensity of monodansyl cadaverine
- Assay organism: Cavia porcellus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCNCCSSCCNCCC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL1642331
- Molecule type: Small molecule
- Molecular weight: 574.4
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 58.2
- LogP: 5.62
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: COC(=O)C(CSSCC(NCCC(=O)c1cc2ccccc2s1)C(=O)OC)NCCC(=O)c1cc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL1642326
- Molecule type: Small molecule
- Molecular weight: 644.86
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 110.8
- LogP: 5.61
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.05