jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse infected with Mycobacterium tuberculosis H37Ra assessed as change in calcium level in serum at 6.25 to 25 mg/kg, po administered for 2 weeks started on day 4 post bacterial infection in presence of isoniazid
- Assay organism: Mus musculus
- Assay tissue: Serum
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc(=O)[nH]cc1C#Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3786943
- Molecule type: Small molecule
- Molecular weight: 211.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.77
- LogP: 0.75
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## 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: CCCCCC#Cc1c[nH]c(=O)nc1N
- Properties:
- ChEMBL ID: CHEMBL3786855
- Molecule type: Small molecule
- Molecular weight: 205.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.77
- LogP: 1.28
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells after 24 hrs by MTT method
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC[N+](C)(C)CCOP(=O)([O-])OCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL3408650
- Molecule type: Small molecule
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC[N+](C)(C)CCOP(=O)([O-])OCCCCC
- Properties:
- ChEMBL ID: CHEMBL3408648
- Molecule type: Small molecule
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of flotillin-1 level in human MCF7 cells at 100 uM measured after 16 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)CCSc1ccc(Br)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4874274
- Molecule type: Unknown
- Molecular weight: 360.27
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## 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: CC(C)[C@H](NC(=O)CSc1ccc(Cl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4858184
- Molecule type: Unknown
- Molecular weight: 301.8
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 2.66
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2ccc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL2181789
- Molecule type: Small molecule
- Molecular weight: 585.1
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.32
- LogP: 6.8
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)nc1
- Properties:
- ChEMBL ID: CHEMBL2181777
- Molecule type: Small molecule
- Molecular weight: 576.7
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.32
- LogP: 6.6
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCOc1nsnc1C1=CCCN(C)C1
- Properties:
- ChEMBL ID: CHEMBL21536
- Preferred name: XANOMELINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 281.43
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 38.25
- LogP: 3.22
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.13; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
- Properties:
- ChEMBL ID: CHEMBL3354073
- Molecule type: Small molecule
- Molecular weight: 358.53
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 3.62
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Nematocidal activity against Caenorhabditis elegans assessed as inhibition of reproduction on day 3
- Assay organism: Caenorhabditis elegans
- Target name: Caenorhabditis elegans
- Target type: ORGANISM
- Target organism: Caenorhabditis elegans

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1689036
- Molecule type: Small molecule
- Molecular weight: 280.37
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.41

## 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: O=C(/C=C/c1ccccc1)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL1689037
- Molecule type: Small molecule
- Molecular weight: 198.22
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HPTP Assay: HPTP-β inhibition can be tested by any method chosen by the formulator, for example, Amarasinge K. K. et al., Design and Synthesis of Potent, Non-peptidic Inhibitors of HPTPbeta Bioorg Med Chem Lett. 2006 Aug. 15; 16(16):4252-6. Epub 2006 Jun. 12. Erratum in: Bioorg Med Chem Lett. 2008 Aug. 15; 18(16):4745. Evidokimov, Artem G [corrected to Evdokimov, Artem G]: PMID: 16759857; and Klopfenstein S. R. et al. 1,2,3,4-Tetrahydroisoquinolinyl Sulfamic Acids as Phosphatase PTP1B Inhibitors Bioorg Med Chem Lett. 2006 Mar. 15; 16(6):1574-8, both of which are included herein by reference in their entirety.
- Target name: Receptor-type tyrosine-protein phosphatase beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccsc2)cs1
- Properties:
- ChEMBL ID: CHEMBL3928246
- Molecule type: Small molecule
- Molecular weight: 481.62
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.62
- LogP: 4.89
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35; comment 708594

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(CCC(F)(F)F)cs1
- Properties:
- ChEMBL ID: CHEMBL3935358
- Molecule type: Small molecule
- Molecular weight: 600.64
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 146.72
- LogP: 4.22
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 10.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BCP-ALL cells derived from patient 3 after 72 hrs by CellTiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4167623
- Molecule type: Small molecule
- Molecular weight: 525.61
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 165.73
- LogP: 1.28
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5230; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL2364628
- Preferred name: RICOLINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 433.51
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.13
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli MC4100 assessed as inhibition zone at >2 mg/mL
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCN1c2ccccc2Sc2ccccc21)OCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL232296
- Molecule type: Small molecule
- Molecular weight: 634.81
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 68.21
- LogP: 9.78
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.1

## 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(CCCCCN1c2ccccc2Sc2ccccc21)NCc1ccc(CN2CCOCCOCCOCCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL394448
- Molecule type: Small molecule
- Molecular weight: 633.86
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 72.5
- LogP: 6.05
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in mouse B16F10 cells assessed as disruption of cell membrane integrity at cytotoxic IC50 after 72 hrs by Hoechst staining based fluorescence microscopic analysis
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COCCOCCOCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)COCCOCCOC
- Properties:
- ChEMBL ID: CHEMBL3823890
- Molecule type: Small molecule
- Molecular weight: 793.05
- Heavy atoms: 56
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 145.28
- LogP: 6.67
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.08

## 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: CC1(C)CC[C@]2(C(=O)NCCCOCCOCCOCCCN)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3823852
- Molecule type: Small molecule
- Molecular weight: 675.01
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 123.27
- LogP: 6.02
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of human recombinant KLK8 expressed in Escherichia coli using Boc-Val-Pro-Arg-AMC as fluorogenic substrate at 100 times IC50 preincubated for 15 mins followed by 100 fold dilution measured for 1 hr
- Assay organism: Homo sapiens
- Target name: Kallikrein-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3771081
- Molecule type: Small molecule
- Molecular weight: 381.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.43
- LogP: 4.84
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.31

## 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=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL239535
- Molecule type: Small molecule
- Molecular weight: 544.55
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 135.76
- LogP: 6.14
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BKS db/db mouse assessed as effect on body weight at 100 mg/kg/day up to 4 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)C(=N)NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL1431
- Preferred name: METFORMIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 129.17
- Heavy atoms: 9
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 2
- TPSA: 88.99
- LogP: -1.03
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## 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: COc1ccc(Cn2c(=O)cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2=O)cc1OC.O=C(O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4130162
- Molecule type: Small molecule
- Molecular weight: 611.63
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 190.11
- LogP: 2
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of RSL-3 induced lipid ROS generation in human HT-1080 cells assessed as decrease in STY-BODIPY oxidation at 100 nM by C11-BODIPY581/591 staining based flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1
- Properties:
- ChEMBL ID: CHEMBL3633556
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.65

## 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: Cc1ccc(CNc2cccc(C)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5542353
- Molecular weight: 227.31
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: 8701-BC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNc1ncnc2c1cnn2CC(Br)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL204343
- Molecule type: Small molecule
- Molecular weight: 374.29
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## 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: CCCCNc1ncnc2c1cnn2CC(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL41563
- Molecule type: Small molecule
- Molecular weight: 311.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.86
- LogP: 2.77
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human BXPC-3 cells incubated for 48 to 72 hrs by MTS Assay
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: BXPC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)N[C@H](C)C(=O)O[C@H]1C/C=C/C=C/C=C/[C@H](OC)CC(=O)Nc2cc(O)cc(c2)CC/C=C(/C)[C@H](O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL4204447
- Molecule type: Small molecule
- Molecular weight: 582.74
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.19
- LogP: 4.9
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2040; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)CCCC(C)C)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL4209314
- Molecule type: Small molecule
- Molecular weight: 624.82
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.19
- LogP: 5.93
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7