jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of IKKbeta in human MDA-MB-231 cells assessed as reduction in IkappaBalpha phosphorylation by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Inhibitor of nuclear factor kappa-B kinase subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC2(OC1=O)C(=O)Nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3822817
- Molecule type: Small molecule
- Molecular weight: 217.22
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 1.42
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## 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: C=C(CC1(O)C(=O)Nc2ccccc21)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL3823257
- Molecule type: Small molecule
- Molecular weight: 247.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 0.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat liver squalene synthase by liqiud scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Squalene synthase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL280978
- Preferred name: ZARAGOZIC ACIDS A
- Molecule type: Small molecule
- Molecular weight: 690.74
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 223.42
- LogP: 2.88
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H](CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC/C=C/[C@H](C)CCCc1ccccc1)[C@H]2O)[C@H](C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL505374
- Preferred name: ZARAGOZIC ACID C
- Molecule type: Small molecule
- Molecular weight: 754.83
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 223.42
- LogP: 4.08
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCCCC5)cc34)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3814940
- Molecule type: Small molecule
- Molecular weight: 565.12
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 74.34
- LogP: 6.52
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.2

## 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 GI; comment Active
- type GI; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3814846
- Molecule type: Small molecule
- Molecular weight: 436.87
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: HCC1954
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)CCNCc1ccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3[nH]2)o1
- Properties:
- ChEMBL ID: CHEMBL4564529
- Molecule type: Unknown
- Molecular weight: 571.03
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 135.03
- LogP: 4.86
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.19

## 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: N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O
- Properties:
- ChEMBL ID: CHEMBL3318482
- Molecule type: Small molecule
- Molecular weight: 434.74
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.09
- LogP: 5.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as reduction in cell growth incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)nc(N)c2C#N)cc1O
- Properties:
- ChEMBL ID: CHEMBL5400864
- Molecular weight: 513.68
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.39
- LogP: 6.32
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.41

## 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 50210; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cellular gamma-Secretase Assay: Human neuroglioma H4 cells overexpressing human APP695 with the Swedish double mutation (K595N/M596L) were plated at 30,000 cells/well/100 μl in 96-well plates in IMDM media containing 10% FCS, 0.2 mg/l Hygromycin B and incubated at 37° C., 5% CO2.3-4 hr post plating, compounds are a diluted in media and 50 μl is added as 1.5-fold concentrate to achieve the final concentration. Compound incubation is performed for 24 hr. Final doses typically range from 4 μM down to 0 μM in half-log steps resulting in a eight point dose response curve. Appropriate controls using vehicle only and reference compound were applied to this assay. The final concentration of Me2SO was 0.4%.After incubation at 37° C., 5% CO2, the supernatant was subjected to quantification of secreted Aβ42 by the means of an AlphaLisa assay kit (Human Amyloid beta 1-42 Kit: Cat # AL203C, Perkin Elmer). 20 μl of the cell culture supernatant was transferred to an assay plate. Then 10 μl of a mixture of the AlphaLisa coupled capture antibody and the biotinylated detection antibody was added and incubated for 3 hours at room temperature while softly shaking the assay plate. After a further addition of 20 μl of the Donor beads the assay plate was incubated for 30 min at room temperature and constant shaking without exposure to direct light. The assay plate was then read on a Paradigm AlphaLisa Reader using the build-in program with excitation at 680 nm and emission at 570 nm.
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc(NC2C3CCC2CN(c2cnnc(OC)c2)C3)nc2c1C(C)(C)CN2C12CC(C(F)(F)F)(C1)C2
- Properties:
- ChEMBL ID: CHEMBL5880164
- Molecular weight: 544.63
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 91.33
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.55

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 53; units nM; pChEMBL 7.28; comment 939868

## Query Molecule B
- Canonical SMILES: CNc1nc(NC2C3CCC2CN(c2ccnc(OC)c2)C3)nc2c1C(C)(C)CN2c1cccc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL5745169
- Molecular weight: 521.62
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 78.44
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nicotinate-nucleotide adenylyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
- Properties:
- ChEMBL ID: CHEMBL1084955
- Molecule type: Small molecule
- Molecular weight: 369.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.01
- LogP: 5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65000; units nM; pChEMBL 4.19; comment 256762

## Query Molecule B
- Canonical SMILES: O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1c2ccccc2cc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1084866
- Molecule type: Small molecule
- Molecular weight: 429.91
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.56
- LogP: 5.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of Wistar rat sigma 1 receptor assessed as increase in electrically-stimulated vas deferens contraction at 10 uM after 10 mins
- Assay organism: Rattus norvegicus
- Assay tissue: Vas deferens
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@@H](c2ccccc2)CC(=O)N1CC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2391143
- Molecule type: Small molecule
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 63.4
- LogP: 0.88
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## 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[C@@H]1[C@H](c2ccccc2)CC(=O)N1CC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2391144
- Molecule type: Small molecule
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 63.4
- LogP: 0.88
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to rRNA-A site in human MDA-MB-231 cells assessed as inhibition of protein translation
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Ribosomal RNA A-site
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL184618
- Preferred name: FRAMYCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 614.65
- Heavy atoms: 42
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 19
- TPSA: 353.11
- LogP: -8.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 139; units nM; pChEMBL 6.86

## Query Molecule B
- Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCNC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4442608
- Molecule type: Unknown
- Molecular weight: 916.06
- Heavy atoms: 64
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 20
- TPSA: 361.98
- LogP: -3.9
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium luteum B-917 assessed as growth inhibition after 24 to 72 hr by serial dilution method
- Assay organism: Mycobacterium
- Target name: Mycobacterium
- Target type: ORGANISM
- Target organism: Mycobacterium

## Reference Molecule A
- Canonical SMILES: O=C1C(SCc2ccc(Cl)cc2)=C(N2CCOCC2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2297665
- Molecule type: Small molecule
- Molecular weight: 399.9
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.61
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1C(SCc2ccc(Cl)cc2)=C(N2CCN(c3ccccc3F)CC2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2297668
- Molecule type: Small molecule
- Molecular weight: 493
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.62
- LogP: 5.83
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to N-terminal His-tagged BRD4 (BD1) (unknown origin) assessed as change in melting temperature incubated for 4 hrs in presence of increasing concentrations of methionine by SYPRO orange protein staining-based thermal denaturation assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc(=O)n(Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4251258
- Molecule type: Small molecule
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.03
- LogP: 3.17
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

## 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: Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc(C3CO3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4246969
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.56
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenic activity in Salmonella typhimurium TA100 at 10 to 100 uM by ames test in presence of S9 mixture
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: C=C(F)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
- Properties:
- ChEMBL ID: CHEMBL3416051
- Molecule type: Small molecule
- Molecular weight: 292.18
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: Cl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCCF
- Properties:
- ChEMBL ID: CHEMBL3416055
- Molecule type: Small molecule
- Molecular weight: 280.17
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 3.17
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Stability
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cn(CC(=O)N2C[C@H](N)C[C@H]2C(=O)NC2C[C@@H](C(=O)N[C@@H]3C[C@@H](C(=O)NC4C[C@@H](C(=O)N[C@@H]5C[C@@H](C(=O)NC6C[C@@H](C(=O)N[C@@H]7C[C@@H](C(=O)NC8C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C(=O)Cn9cc(C)c(=O)[nH]c9=O)C8)N(C(=O)Cn8cc(C)c(=O)[nH]c8=O)C7)N(C(=O)Cn7cc(C)c(=O)[nH]c7=O)C6)N(C(=O)Cn6cc(C)c(=O)[nH]c6=O)C5)N(C(=O)Cn5cc(C)c(=O)[nH]c5=O)C4)N(C(=O)Cn4cc(C)c(=O)[nH]c4=O)C3)N(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL440827
- Molecule type: Small molecule
- Molecular weight: 2315.24
- Heavy atoms: 166
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 34
- TPSA: 897.48
- LogP: -17.03
- Rotatable bonds: 33
- Ring count: 16
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.02

## 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 Stability; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@@H](C(=O)NCC(=O)O)N(C(=O)CNC(=O)[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)CN3C(=O)CNC(=O)[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)CN3C(=O)CNC(=O)[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)CN3C(=O)CNC(=O)[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)CN3C(=O)CNC(=O)[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)CN3C(=O)CNC(=O)[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)CN3C(=O)CNC(=O)[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)CN3C(=O)[C@@H](N)CCCCN)C2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL411701
- Molecule type: Protein
- Molecular weight: 2372.33
- Heavy atoms: 170
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 35
- TPSA: 923.5
- LogP: -15.54
- Rotatable bonds: 37
- Ring count: 16
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: 184B5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cnc(N2CCNCC2)nc1Nc1ccc(NC(=O)c2cccc(Br)n2)cc1C#N
- Properties:
- ChEMBL ID: CHEMBL5440778
- Molecular weight: 509.37
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 128.09
- LogP: 2.92
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)c2cccc(Br)n2)ccc1Nc1nc(N2CCNCC2)ncc1OC
- Properties:
- ChEMBL ID: CHEMBL5437689
- Molecular weight: 514.38
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 113.53
- LogP: 3.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1