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: Cytotoxicity against human HOP92 cells assessed as effect on cell growth at 10 uM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HOP-92
- Target name: HOP-92
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL4632858
- Molecule type: Unknown
- Molecular weight: 316.14
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.79
- LogP: 1.33
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## 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(N2C(=O)[C@@H]3C/C(=C\N(C)C)C(=O)N3C2N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4638066
- Molecule type: Unknown
- Molecular weight: 344.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.33
- LogP: 0.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: The affinity of the test compounds was determined by radioligand competition binding assay, using the known compound [3H]Ro-15-1788 (Flumazenil) (Perkin Elmer, 85.4 Ci/mmol) and the human recombinant GABA A receptor containing the alpha2, beta2, and gamma3 subunits.Membranes were prepared from HEK cells expressing hGABA A alpha2beta2-gamma3 receptor, and validated to ascertain protein concentration, receptor expression and to determine the Kd of the flumazenil as well as the Ki of a standard set of compounds before being used to test new compounds.The assay was carried out in 96 well plates; testing compounds using a 10 point semi-log dilution range from 19 uM top concentration. 100 ul of radioligand and 100 ul of membrane in 50 mM Tris-HCl and 0.05% F127 with 1 ul of test compound was incubated for 2 hours to allow the reaction to achieve equilibrium, and then harvested onto filter plates, dried and counted on a TopCount NXT. The data was analysed, and the Ki values were presented as the geometric mean of at least two replicates.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1cnc2c(-c3ccc(F)c(-c4cc5c(cc4CO)C(=O)N(C)C5)c3)cnnc21
- Properties:
- ChEMBL ID: CHEMBL5742491
- Molecular weight: 417.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.14
- LogP: 3.4
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.6; units nM; pChEMBL 8.18; comment 700461

## Query Molecule B
- Canonical SMILES: CC(C)n1cnc2c(-c3ccc(F)c(-c4ccc(C(N)=O)cc4)c3)cnnc21
- Properties:
- ChEMBL ID: CHEMBL6053496
- Molecular weight: 375.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.69
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against clinical isolate HIV-1 93BR019 infected in human PBMC cells assessed as reduction in viral transmission to TZM-bl cells pretreated for 1 hr before viral transmission and further incubated for 48 hrs by luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: PBMC
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4547005
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1
- Properties:
- ChEMBL ID: CHEMBL4533529
- Molecule type: Unknown
- Molecular weight: 428.41
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SQ20B
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2oc(-c3cccc4ccccc34)cc2c1CN1CCC(N2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3288388
- Molecule type: Small molecule
- Molecular weight: 440.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.85
- LogP: 6.41
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 860; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: Oc1ccc2oc(-c3ccc4ccccc4c3)cc2c1CN1CCC(N2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3288389
- Molecule type: Small molecule
- Molecular weight: 440.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.85
- LogP: 6.41
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the present disclosure. Serial dilutions of test compounds were incubated with human recombinant BTK (0.5 nM), ATP (16 μM) and a phosphoacceptor peptide substrate FAM-GEEPLYWSFPAKKK-NH2(1 μM) at room temperature for 3 h. The reaction was then terminated with EDTA, final concentration 20 mM and the phosphorylated reaction product was quantified on a Caliper Desktop Profiler (Caliper LabChip 3000).
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC(=CC(CCO)CCO)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc21
- Properties:
- ChEMBL ID: CHEMBL5862818
- Molecular weight: 582.66
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 159.63
- LogP: 3.38
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.18

## 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 79; units nM; pChEMBL 7.1; comment 472384

## Query Molecule B
- Canonical SMILES: CN1CCC(C(C)(C)C=C(C#N)C(=O)N2CCC[C@@H](n3c(=O)n(-c4ccc(Oc5c(F)cccc5F)cc4)c4c(N)nccc43)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL6028043
- Molecular weight: 655.75
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 122.41
- LogP: 5.82
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against matrix metalloprotease-2
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)CC(C)C)CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL79267
- Molecule type: Small molecule
- Molecular weight: 488.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.01
- LogP: 3.38
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.2; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: COCCOC(=O)N1CCC(C(C(=O)O)N(C)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL312100
- Molecule type: Small molecule
- Molecular weight: 520.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 122.68
- LogP: 2.93
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of vitronectin binding to human integrin alphaVbeta3 measured after 4 hrs by ELISA
- Assay organism: Homo sapiens
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL411941
- Preferred name: CYCLORGDFV
- Molecule type: Protein
- Molecular weight: 574.64
- Heavy atoms: 41
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 247.2
- LogP: -2.52
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.8; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1/C=C/[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4159636
- Molecule type: Small molecule
- Molecular weight: 557.65
- Heavy atoms: 40
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 215.6
- LogP: -0.62
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=CN(O)CCCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL203125
- Preferred name: FOSMIDOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 183.1
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 98.07
- LogP: -0.6
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CC(=O)N(O)CCCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL205338
- Preferred name: FR-900098
- Molecule type: Small molecule
- Molecular weight: 197.13
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 98.07
- LogP: -0.21
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HUVEC cells expressing VEGFR2 assessed as cell growth inhibition measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)Nc2cccc(Nc3ccc([N+](=O)[O-])c4ncnc(O)c34)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4586510
- Molecule type: Unknown
- Molecular weight: 415.41
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 130.28
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93600; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(=O)Nc2ccc(Nc3ccc([N+](=O)[O-])c4ncnc(O)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4444415
- Molecule type: Unknown
- Molecular weight: 415.41
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 130.28
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-viral activity against Influenza A virus amantadine-resistant strain (A/Puerto Rico/8/34) infected in MDCK cells assessed as inhibition of virus cytopathic effect measured after 48 hrs by crystal violet staining based assay
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CSc1ccc(-c2ccc3c(Cc4c(O)c(C)cc(C(C)=O)c4O)c(Cc4c(O)c(C)cc(C(C)=O)c4O)[nH]c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5633207
- Molecular weight: 595.72
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 130.85
- LogP: 7.58
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.09

## 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: CC(=O)c1cc(C)c(O)c(Cc2[nH]c3cc(-c4ccccc4)ccc3c2Cc2c(O)c(C)cc(C(C)=O)c2O)c1O
- Properties:
- ChEMBL ID: CHEMBL5632262
- Molecular weight: 549.62
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 130.85
- LogP: 6.86
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1C(C)C
- Properties:
- ChEMBL ID: CHEMBL4216071
- Molecule type: Small molecule
- Molecular weight: 325.84
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.75
- LogP: 4.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.87

## 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: CSC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1C(C)C
- Properties:
- ChEMBL ID: CHEMBL4212590
- Molecule type: Small molecule
- Molecular weight: 342.9
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.72
- LogP: 5.61
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human CMV T2311 in HFF cells by SEAP assay
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HFF
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## 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: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Punta Toro virus infected in african green monkey Vero cells assessed as inhibition of virus-induced cytopathic effect at 0.32 to 100 uM
- Assay organism: Punta Toro virus
- Assay cell type: Vero
- Target name: Punta Toro virus
- Target type: ORGANISM
- Target organism: Punta Toro virus

## Reference Molecule A
- Canonical SMILES: CC(C(=O)NNC(=O)NC1CCCC1)c1cccc(Oc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2012330
- Molecule type: Small molecule
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 79.46
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C(=O)NNC(=O)NC1CCCC1)c1cccc(Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2012336
- Molecule type: Small molecule
- Molecular weight: 365.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 70.23
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Nitric oxide scavenging activity assessed as inhibition of DAF2 oxidation at 100 uM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(/C=C/c2ccccc2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL388823
- Molecule type: Small molecule
- Molecular weight: 248.28
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 3.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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=c1cc(-c2ccccc2)oc2cccc(O)c12
- Properties:
- ChEMBL ID: CHEMBL16807
- Preferred name: 5-HYDROXYFLAVONE
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.17
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0