jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against Campylobacter jejuni ATCC 33560 AS-83-79 measured after 16.4 hrs
- Assay organism: Campylobacter jejuni subsp. jejuni
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1231347
- Molecule type: Small molecule
- Molecular weight: 335.48
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.06
- LogP: 1.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.67

## 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: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL1254452
- Preferred name: GENTAMICIN C2
- Molecule type: Small molecule
- Molecular weight: 463.58
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 213.72
- LogP: -3.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiapoptotic activity against Caenorhabditis elegans engulfment-deffective ced-1(e1735) mutant assessed as reduction in number of cell cropses at 1.5-fold stage of embryo at 250 uM dissolved in soybean oil
- Assay organism: Caenorhabditis elegans
- Target name: Caenorhabditis elegans
- Target type: ORGANISM
- Target organism: Caenorhabditis elegans

## Reference Molecule A
- Canonical SMILES: c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL16293
- Preferred name: NAPHTHALENE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 128.17
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 2.84
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: Clc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL190982
- Preferred name: 1,4-DICHLOROBENZENE
- Molecule type: Small molecule
- Molecular weight: 147
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 2.99
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A2780 cells at 30 uM after 24 hrs by annexin V/propidium iodide staining-based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1914940
- Molecule type: Small molecule
- Molecular weight: 556.78
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 7.02
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- 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: COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=C(O)C(=O)[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3109252
- Molecule type: Small molecule
- Molecular weight: 542.76
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 6.96
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of GPX4 ubiquitination in human HT-1080 cells at 1 uM incubated for 12 hrs by SDS-PAGE assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: Phospholipid hydroperoxide glutathione peroxidase GPX4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)cnc(Cn2cnc3c(NCCOCCOCCOCCn4cc(COc5ccc(N(C(=O)CCl)C(C(=O)NCCc6ccccc6)c6cccs6)cc5Cl)nn4)nc(N)nc32)c1C
- Properties:
- ChEMBL ID: CHEMBL5612803
- Molecular weight: 1002
- Heavy atoms: 69
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 220.81
- LogP: 6.2
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## 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: COc1c(C)cnc(Cn2cnc3c(NCCC4CCN(C(=O)Cn5cc(COc6ccc(N(C(=O)CCl)C(C(=O)NCCc7ccccc7)c7cccs7)cc6Cl)nn5)CC4)nc(N)nc32)c1C
- Properties:
- ChEMBL ID: CHEMBL5612518
- Molecular weight: 995.01
- Heavy atoms: 69
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 213.43
- LogP: 6.78
- Rotatable bonds: 20
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2C9 (unknown origin) at 30 uM
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)c2c(noc2Cc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4207995
- Molecule type: Small molecule
- Molecular weight: 255.32
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.1
- LogP: 3.42
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## 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: CN(CCO)C(=O)c1ccc(Cc2onc3c2C(=O)CC(C)(C)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL4214618
- Molecule type: Small molecule
- Molecular weight: 356.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.64
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)Cc2cc(C(=O)O)ccc2Oc2cc(C(=O)O)cc(C(=O)O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL268805
- Molecule type: Small molecule
- Molecular weight: 715.88
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 167.3
- LogP: 10.24
- Rotatable bonds: 27
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)N2CCCCC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2113260
- Molecule type: Small molecule
- Molecular weight: 701.93
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 154.83
- LogP: 8.08
- Rotatable bonds: 23
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in PMA-differentiated human THP1 cells assessed as inhibition of LPS-induced IL-6 production after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1cccc(Br)c1
- Properties:
- ChEMBL ID: CHEMBL406639
- Molecule type: Small molecule
- Molecular weight: 408.26
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.04
- LogP: 3.52
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4280850
- Molecule type: Small molecule
- Molecular weight: 345.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.27
- LogP: 2.46
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL597128
- Molecule type: Small molecule
- Molecular weight: 520.37
- Heavy atoms: 34
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 198.58
- LogP: 1.21
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)NCc1cn(Cc2ccccc2)nn1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4130070
- Molecule type: Small molecule
- Molecular weight: 360.42
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 121.17
- LogP: 1.05
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glutamine synthetase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: C[C@@H](N)P(=O)(O)CC[C@H](N)C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL557574
- Molecule type: Small molecule
- Molecular weight: 246.63
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 126.64
- LogP: -0.21
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3400; units nM; pChEMBL 5.47
- type Ki; relation =; value 3396.25; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: Cl.N[C@@H](CCP(=O)(O)CO)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL535377
- Molecule type: Small molecule
- Molecular weight: 233.59
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.85
- LogP: -0.57
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL35184
- Molecule type: Small molecule
- Molecular weight: 249.36
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.97
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CSc1ccc(C2CN3CCC[C@@H]3c3c(Cl)cccc32)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL554191
- Molecule type: Small molecule
- Molecular weight: 366.36
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 5.77
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Nox5 expressed in HEK cells assessed as inhibition of PMA/ionomycin-induced superoxide generation by L-012 chemiluminescence analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: NADPH oxidase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
- Properties:
- ChEMBL ID: CHEMBL3347502
- Molecule type: Small molecule
- Molecular weight: 322.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.02
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL3347549
- Molecule type: Small molecule
- Molecular weight: 428.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 6.99
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in BALB/c mouse infected with bloodstream trypomastigote form of Trypanosoma cruzi IRHOD/CO/2008/SN3 assessed as presence of necrotic cells in portal space at 5 mg/kg/day, ip administered for 5 days measured 150 days post-infection by light microscopic analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## 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: Cl.c1cncc(CNCCN2CCNCc3cccc(n3)CNCC2)c1
- Properties:
- ChEMBL ID: CHEMBL2335502
- Molecule type: Small molecule
- Molecular weight: 376.94
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 65.11
- LogP: 1.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of N-Myc amplified human NBL-WN cells
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1cccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c1O
- Properties:
- ChEMBL ID: CHEMBL4541218
- Molecule type: Unknown
- Molecular weight: 370.43
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 99.6
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.34

## 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

## Query Molecule B
- Canonical SMILES: COCc1cc(CN(C)C2CCCCC2)c(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL4549657
- Molecule type: Unknown
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against CEM cell proliferation
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(-c3cccc(C)c3)cc(O)c2cc1-c1cnco1
- Properties:
- ChEMBL ID: CHEMBL150777
- Molecule type: Small molecule
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.38
- LogP: 4.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: COc1cc2nc(-c3ccsc3)cc(O)c2cc1-c1cnco1
- Properties:
- ChEMBL ID: CHEMBL347721
- Molecule type: Small molecule
- Molecular weight: 324.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.38
- LogP: 4.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-agonist from human PPARalpha expressed in baculovirus infecetd Sf9 cells system up to 30 uM after 10 hrs in presence of DR2 by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cccc4C)nn3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3927519
- Molecule type: Small molecule
- Molecular weight: 439.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.72
- LogP: 5.17
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.4

## 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](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4097527
- Molecule type: Small molecule
- Molecular weight: 477.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.95
- LogP: 5.16
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0