jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in mouse plasma at 10 mM measured after 120 mins by LS/MS/MS method
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSSC(C)(C)CNC(=O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4063241
- Molecule type: Small molecule
- Molecular weight: 595.92
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.09
- LogP: 8.57
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: stable 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 %; text Stable

## Query Molecule B
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSSCCNC(=O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4087779
- Molecule type: Small molecule
- Molecular weight: 567.87
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.09
- LogP: 7.79
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV 1b J4 recombinant NS5B Cdelta 21 polymerase overexpressed in Escherichia coli BL21 (DE3) assessed as [alpha33P]UTP incorporation by scintillation proximity analysis
- Assay organism: Hepatitis C virus subtype 1b
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL512251
- Molecule type: Small molecule
- Molecular weight: 545.08
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.87
- LogP: 7.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 154; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Oc2ccccc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL466081
- Molecule type: Small molecule
- Molecular weight: 503
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.87
- LogP: 7
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
- Assay organism: Homo sapiens
- Target name: Dynamin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL3774960
- Molecule type: Small molecule
- Molecular weight: 426.15
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.4
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9100; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: Nc1ccc(CNCC(O)Cn2c3ccccc3c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5404798
- Molecular weight: 345.45
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 63.21
- LogP: 3.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HK2 cells assessed as cell viability at 25 ug/ml after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HK-2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)CC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL3925778
- Molecule type: Small molecule
- Molecular weight: 774.11
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 185.67
- LogP: 4.16
- Rotatable bonds: 21
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.1

## 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: CC(C)(C)c1ccc(CNC(=O)CN(C[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL3970234
- Molecule type: Small molecule
- Molecular weight: 657.94
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 130.55
- LogP: 5.22
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## 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: Antidiabetic activity against streptozotocin-induced Wistar rat assessed as decrease in triglyceride level at 10 mg/kg, po measured upto 35 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5570132
- Molecular weight: 400.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 109.98
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.44

## 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=C1S/C(=C\c2ccc(Br)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL5570061
- Molecular weight: 419.26
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.52
- LogP: 4.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CCRF-CEM cells after 72 hrs by oxyluciferin luminescence assay
- 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: CCCCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3629774
- Molecule type: Small molecule
- Molecular weight: 566.79
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 116.4
- LogP: 4.42
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3629770
- Molecule type: Small molecule
- Molecular weight: 631.66
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 116.4
- LogP: 4.88
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant Anopheles gambiae AchE1 G122S mutant assessed as inhibition constant using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
- Assay organism: Anopheles gambiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCCN1C(=O)CSC1c1ccc(Cl)cc1Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5421973
- Molecular weight: 369.75
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: CN(C)CCCN1C(=O)CSC1c1ccccc1Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5403260
- Molecular weight: 335.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum falcipain 2 using substrate benzoxycarbonyl-Leu-Arg-7-amino-4-methyl-coumarin preincubated for 30 mins before substrate addition by fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL2042188
- Molecule type: Small molecule
- Molecular weight: 628.13
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 143.33
- LogP: 6.1
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28100; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL2042184
- Molecule type: Small molecule
- Molecular weight: 601.12
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.19
- LogP: 6.33
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mouse MOR expressed in CHO cells assessed as decrease in DAMGO-induced calcium influx incubated for 15 mins followed by DAMGO stimulation and measured after 90 sec by Fluo-4AM dye based fluorescence assay
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)CN2C(CS/C(=N\[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)NC3CCCCC3)=CSC2=N1
- Properties:
- ChEMBL ID: CHEMBL4750948
- Molecule type: Unknown
- Molecular weight: 1090.47
- Heavy atoms: 76
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 227.78
- LogP: 4.99
- Rotatable bonds: 24
- Ring count: 10
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61.9; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL4751167
- Molecule type: Unknown
- Molecular weight: 685.82
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 187.79
- LogP: 0.01
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 3B harboring reverse transcriptase E138K mutant infected in MT4 cells measured after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Fc1ccc(NC2=Nc3ccc(Cl)cc3C(C#CC3CC3)(C(F)(F)F)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL4586612
- Molecule type: Unknown
- Molecular weight: 407.8
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.42
- LogP: 5.35
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: Fc1ccccc1NC1=Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)N1
- Properties:
- ChEMBL ID: CHEMBL4474027
- Molecule type: Unknown
- Molecular weight: 407.8
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.42
- LogP: 5.35
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against retinoic acid and TPA-differentiated human SH-SY5Y cells assessed as reduction in lysosomal activity at 50 uM incubated for 24 hrs by neutral red dye based assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5421285
- Molecular weight: 306.32
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 93.35
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## 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: O=C(/C=C/C=C/c1ccc(O)c(O)c1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2018554
- Molecule type: Small molecule
- Molecular weight: 273.33
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 2.68
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.51

## 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: Nav 1.5 In Vitro PX Assay: 293 cells stably transfected with human Nav 1.5 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system according the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Cells were held at a holding potential of −50 mV to inactivate sodium channels. To elicit sodium currents the voltage was changed to −120 mV to recover a portion of the channels, followed by delivery of test pulses of 20 msec duration to 0 mV, at 0.1 Hz. A single concentration of test compound was applied to cells for a duration of 5 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition. A minimum of two cells were tested per concentration.
- Assay organism: Homo sapiens
- Target name: Sodium channel protein type 5 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2ccc(C)c3c2CCC3)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5884816
- Molecular weight: 488.97
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.36
- LogP: 5.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3768; units nM; pChEMBL 5.42; comment 645749

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2c(F)cc(F)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5806851
- Molecular weight: 505.3
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.36
- LogP: 5.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Echovirus 11 after 2 to 3 days
- Assay organism: Echovirus E11
- Target name: Echovirus E11
- Target type: ORGANISM
- Target organism: Echovirus E11

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cccc(Nc2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL4072284
- Molecule type: Small molecule
- Molecular weight: 414.56
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.98
- LogP: 5.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: CC(=O)c1cccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL4095554
- Molecule type: Small molecule
- Molecular weight: 434.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.98
- LogP: 5.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Protein Tyrosine Kinase, Insulin Receptor Eurofins-Panlabs enzyme assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4098877
- Preferred name: MLi-2
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.16
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## 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; relation =; value 9; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
- Properties:
- ChEMBL ID: CHEMBL5084426
- Molecule type: Unknown
- Molecular weight: 534.52
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 116.44
- LogP: 4.35
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferation activity against human HCC1937 assessed as cell growth inhibition incubated for 7 days by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HCC1937
- Target name: HCC1937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4783227
- Molecule type: Unknown
- Molecular weight: 876.99
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 211.05
- LogP: 4.47
- Rotatable bonds: 19
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- 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: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1