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: Induction of singlet oxygen production in human A549 cells at 10 uM preincubated for 65 mins followed by light irradiation with 808nm laser 1.5 W/cm2 for 10 mins by DCF-DA staining based confocal microscopy analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[N+]1=C(/C=C/C2=C3Oc4cc(OP(=O)(O)O)c(Br)cc4C=C3CCC2)C(C)(C)c2cc(Br)ccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5569700
- Molecular weight: 763.2
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC[N+]1=C(/C=C/C2=C3Oc4cc(O)c(Br)cc4C=C3CCC2)C(C)(C)c2cc(Br)ccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5563805
- Molecular weight: 683.22
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.47
- LogP: 4.79
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(F)c2F)c1
- Properties:
- ChEMBL ID: CHEMBL4174266
- Molecule type: Small molecule
- Molecular weight: 371.34
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.68

## 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: COc1cccc(C(=O)Nc2cc(Cl)c(Oc3ccc(O)cc3)c(Cl)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4166357
- Molecule type: Small molecule
- Molecular weight: 404.25
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
- 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: Cl.Fc1ccncc1-c1ccccc1O[C@H]1C[C@@H]2CNC[C@H]1C2
- Properties:
- ChEMBL ID: CHEMBL1209126
- Molecule type: Small molecule
- Molecular weight: 334.82
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1780; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: Cl.c1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
- Properties:
- ChEMBL ID: CHEMBL1209070
- Molecule type: Small molecule
- Molecular weight: 316.83
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 3.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis ATCC 6633 measured after overnight incubation
- Assay organism: Bacillus spizizenii
- Target name: Bacillus spizizenii
- Target type: ORGANISM
- Target organism: Bacillus spizizenii

## Reference Molecule A
- Canonical SMILES: O=C(NNCN1CCNCC1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4568923
- Molecule type: Unknown
- Molecular weight: 235.29
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 69.29
- LogP: -0.82
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.59

## 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: NNC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL64
- Preferred name: ISONIAZID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 137.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: -0.31
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase
- Assay organism: Hepatitis C virus subtype 1b
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1ccc2c(N)ncnn12
- Properties:
- ChEMBL ID: CHEMBL3287609
- Molecule type: Small molecule
- Molecular weight: 520.22
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 265.72
- LogP: -0.79
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1ccc2c(N)ncnn12
- Properties:
- ChEMBL ID: CHEMBL4103669
- Molecule type: Small molecule
- Molecular weight: 522.21
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 245.49
- LogP: 0.18
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on intracellular NADP+ level in human U-87 MG cells harboring IDH1 R132H mutant at 0.5 uM incubated for 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL566757
- Preferred name: DAPORINAD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 391.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 3.93
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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: Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3947537
- Molecule type: Small molecule
- Molecular weight: 490.46
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.13
- LogP: 5.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus megaterium at 50 ug by agar diffusion assay
- Assay organism: Priestia megaterium
- Target name: Priestia megaterium
- Target type: ORGANISM
- Target organism: Priestia megaterium

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@@]2(CC1)C(C)=CC[C@@H](Br)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL458128
- Molecule type: Small molecule
- Molecular weight: 283.25
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 5.24
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.42

## 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: C=C1CC[C@H](Br)C(C)(C)[C@]12CC=C(C)CC2
- Properties:
- ChEMBL ID: CHEMBL500587
- Molecule type: Small molecule
- Molecular weight: 283.25
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 5.24
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant infected in HEK293T cells transfected with plasmid VSV-G/pNL4-3.luc.R-E- assessed as inhibition of viral replication after 48 hrs by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HEK-293T
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58.8; units nM; pChEMBL 7.23

## Query Molecule B
- Canonical SMILES: COc1ccc(CNc2nc(-c3ccc(F)cc3F)c(Cc3ccccc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL3330437
- Molecule type: Small molecule
- Molecular weight: 422.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 34.15
- LogP: 6.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase 8
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4nn(-c5ccc(C)cc5)c(=O)cc4C)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5423694
- Molecular weight: 522.56
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.57
- LogP: 5.46
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.3

## 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(Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2=O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2337988
- Molecule type: Small molecule
- Molecular weight: 456.36
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 194.21
- LogP: 1.82
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma cruzi cruzain expressed in Escherichia coli M15/DH5alpha using Z-Phe-Arg-AMC as substrate by spectrofluorometry
- Assay organism: Trypanosoma cruzi
- Target name: Cruzipain
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: Cc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)no[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL3291135
- Molecule type: Small molecule
- Molecular weight: 291.22
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 137.57
- LogP: 0.29
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.37

## 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 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3291142
- Molecule type: Small molecule
- Molecular weight: 353.29
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 137.57
- LogP: 1.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL60 cells at 0.5 to 50 uM after 16 hrs by propidium iodide staining-based flow cytometric method
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(-n2c(-c3ccccc3)nc3ccccc3c2=N)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL4077312
- Molecule type: Small molecule
- Molecular weight: 393.87
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.13
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- 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: Cl.N=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4104996
- Molecule type: Small molecule
- Molecular weight: 377.83
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.13
- LogP: 4.32
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Triticum aestivum
- Target type: ORGANISM
- Target organism: Triticum aestivum

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL506601
- Preferred name: TRICOLORIN A
- Molecule type: Small molecule
- Molecular weight: 1023.22
- Heavy atoms: 71
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 21
- TPSA: 294.35
- LogP: 2.58
- Rotatable bonds: 15
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25700; units nM; pChEMBL 4.59
- type IC50; relation =; value 8500; units nM; pChEMBL 5.07
- type IC50; relation =; value 24100; units nM; pChEMBL 4.62
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CCCCC(=O)ON1C(=O)COc2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL2228068
- Preferred name: 6-F-4-Val-D-DIBOA
- Molecule type: Small molecule
- Molecular weight: 267.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 2.2
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: SK-N-SH
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CC(O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL549495
- Molecule type: Small molecule
- Molecular weight: 353.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.09
- LogP: 3.23
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- 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: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL325041
- Preferred name: BORTEZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 384.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A2058 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2058
- Target name: A2058
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](O)C(=O)C[C@@H]1OC(=O)c2c(O)ccc(CC=C(C)C)c21
- Properties:
- ChEMBL ID: CHEMBL4868779
- Molecule type: Unknown
- Molecular weight: 360.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.01
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.39

## 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: CCCCC[C@H](O)[C@@H](O)C[C@H]1OC(=O)c2c(O)ccc(CC=C(C)C)c21
- Properties:
- ChEMBL ID: CHEMBL4872302
- Molecule type: Unknown
- Molecular weight: 362.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.8
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pgp by daunorubicin accumulation assay
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL444075
- Molecule type: Small molecule
- Molecular weight: 586.69
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.79
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87; units nM; pChEMBL 7.06
- type IC50; relation =; value 87.1; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL346292
- Molecule type: Small molecule
- Molecular weight: 535.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 5.81
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.6