jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Solid tumor cytotoxicity against human MCF7 cells assessed as inhibition of cell colony formation by disc diffusion soft-agar colony formation assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2nc3ccccc3nc2c1
- Properties:
- ChEMBL ID: CHEMBL2071427
- Molecule type: Small molecule
- Molecular weight: 196.21
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.01
- LogP: 2.49
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2336396
- Molecule type: Unknown
- Molecular weight: 1126.4
- Heavy atoms: 79
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 386.19
- LogP: 0.1
- Rotatable bonds: 27
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 NL (4 to 3) harbouring V362I/deltaV370 mutant transfected in human HEK293T cells by dual-luciferase reporter assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HEK293T
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5201510
- Preferred name: FIPRAVIRIMAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 727.08
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 8.4
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3827379
- Preferred name: BMS-955176
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 691.04
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 8.11
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS Coronavirus helicase pp1ab domain assessed as reduction in ATPase activity by phosphomolybdate-malachite green assay
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc(I)c(C(=O)O)c(C23OC4(O)CC(O)(CC(O)(C4)O2)O3)c1O
- Properties:
- ChEMBL ID: CHEMBL4792671
- Molecule type: Unknown
- Molecular weight: 467.17
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 158.8
- LogP: -0.16
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: Cc1ncc(CO)c(C23OC4(O)CC(O)(CC(O)(C4)O2)O3)c1O
- Properties:
- ChEMBL ID: CHEMBL4749450
- Molecule type: Unknown
- Molecular weight: 327.29
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 141.73
- LogP: -0.98
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of GES gene expression in Klebsiella pneumoniae ATCC BAA-1705 at 50 umol/L after 8 hrs by semi-quantitative RT-PCR
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)[C@H]5O[C@H]5[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL4513356
- Molecule type: Unknown
- Molecular weight: 512.78
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 7.09
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)[C@H]5O[C@H]5[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL4462957
- Molecule type: Unknown
- Molecular weight: 498.75
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 6.7
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Prostaglandin I2 receptor binding by displacement of [3H]iloprost from human platelets
- Assay organism: Homo sapiens
- Target name: Prostacyclin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC(O)/C=C/CC1CCc2c(cccc2OCC(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL10740
- Molecule type: Small molecule
- Molecular weight: 346.47
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 4.14
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: O=C(O)COc1cccc2c1CCC(C/C=N/OC(c1ccccc1)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL10742
- Molecule type: Small molecule
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.12
- LogP: 5.44
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cncc2scnc12
- Properties:
- ChEMBL ID: CHEMBL4780070
- Molecule type: Unknown
- Molecular weight: 421.82
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.79
- LogP: 4.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.51; units nM; pChEMBL 9.29

## Query Molecule B
- Canonical SMILES: O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)(F)F)c1cnn2cccnc12
- Properties:
- ChEMBL ID: CHEMBL4790609
- Molecule type: Unknown
- Molecular weight: 422.75
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.2
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: TE-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL443684
- Preferred name: NAVITOCLAX
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 974.63
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 128.36
- LogP: 8.83
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23256.48; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL515416
- Molecule type: Small molecule
- Molecular weight: 358.83
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.03
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity activity against mouse B16F10 cells assessed as cell growth inhibition after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCNC(=O)c5ccc(Br)cc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL4295051
- Molecule type: Small molecule
- Molecular weight: 691.79
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 8.69
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6103; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: C=C1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCNC(=O)Nc5ccc(OC)cc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL4286805
- Molecule type: Small molecule
- Molecular weight: 657.94
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.53
- LogP: 8.33
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H1299 cells assessed as reduction in cell viability at 100 uM after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](Nc2cccc3ccccc23)OC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3765516
- Molecule type: Small molecule
- Molecular weight: 275.3
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 81.95
- LogP: 0.69
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- 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: O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3763679
- Molecule type: Small molecule
- Molecular weight: 225.24
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 81.95
- LogP: -0.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro against colo-320 human colon adenocarcinoma
- Assay organism: Homo sapiens
- Assay tissue: Colon
- Assay cell type: COLO 320
- Target name: COLO 320
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL803
- Preferred name: CYTARABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 243.22
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.45

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cl.N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL1204346
- Molecule type: Small molecule
- Molecular weight: 288.69
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.39
- LogP: -1.36
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against methicillin resistant Staphylococcus aureus
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C/C=C(\CC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1079369
- Preferred name: GEODISTEROL
- Molecule type: Small molecule
- Molecular weight: 426.64
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.97
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.51

## 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=C(\CC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)[O-])ccc4[C@H]3CC[C@@]21C)C(C)C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1080082
- Molecule type: Small molecule
- Molecular weight: 528.69
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.89
- LogP: 2.11
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.24

## 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: Cytotoxicity against human FTC-133 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: FTC-133
- Target name: FTC-133
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of p62 mRNA expression in TFEB knockout human HeLa cells at 10 uM incubated for 24 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(CC1CCOCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL4450526
- Molecule type: Unknown
- Molecular weight: 434.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.72
- LogP: 5.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.56

## 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: COc1ccc2[nH]cc(CCC3c4cc(OC)c(OC)cc4CCN3CC3CCOCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5532465
- Molecular weight: 464.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.95
- LogP: 5.15
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Enterovirus
- Target type: ORGANISM
- Target organism: Enterovirus

## Reference Molecule A
- Canonical SMILES: Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2)on1
- Properties:
- ChEMBL ID: CHEMBL266800
- Molecule type: Small molecule
- Molecular weight: 314.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.85
- LogP: 3.55
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type MIC; units nM; comment Not Active
- type MIC; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(OCCCCCCCc2cc(C)no2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL57071
- Molecule type: Small molecule
- Molecular weight: 337.85
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.49
- LogP: 5.22
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0