jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at progesterone receptor (unknown origin) expressed in human HepG2 cells assessed as reduction in progesterone-induced response at 100 nM by MMTV promoter-driven luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H](C[C@@H](C)C1=C2[C@H](O)[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O)[C@H]1OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL2059710
- Molecule type: Small molecule
- Molecular weight: 544.73
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.43
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.39

## 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(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@@H](O)C(C)(C)O
- Properties:
- ChEMBL ID: CHEMBL2059711
- Molecule type: Small molecule
- Molecular weight: 532.76
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 5.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carnitine O-palmitoyltransferase 1, muscle isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3431848
- Molecule type: Small molecule
- Molecular weight: 456.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 76.57
- LogP: 4.35
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## 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 6121.6; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: COc1ccc(Cl)cc1S(=O)(=O)N1CC(C)c2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL3431898
- Molecule type: Small molecule
- Molecular weight: 518.95
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.01
- LogP: 4.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against X4R5 tropic HIV-1 93TH051 expressing Env subtype E infected in human PBMC assessed as reduction in p24 expression levels after 4 days by ELISA
- 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: Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(=O)C(O)=C3C(C)C)/C(=C/N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(=O)C(O)=C2C(C)C
- Properties:
- ChEMBL ID: CHEMBL2375867
- Molecule type: Small molecule
- Molecular weight: 840.88
- Heavy atoms: 60
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 18
- TPSA: 319.42
- LogP: -0.14
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1220; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC(C)S(=O)(=O)[O-])C(=O)C(O)=C3C(C)C)/C(=C/NC(C)S(=O)(=O)[O-])C(=O)C(O)=C2C(C)C.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4207660
- Molecule type: Small molecule
- Molecular weight: 776.79
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 253.52
- LogP: -1.95
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
- Target name: Maternal embryonic leucine zipper kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1N[C@H]1CC[C@H](CNCCF)CC1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3679322
- Molecule type: Small molecule
- Molecular weight: 530.47
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 74.25
- LogP: 7.04
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.5; units nM; pChEMBL 8.82; comment 323028

## Query Molecule B
- Canonical SMILES: COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCCC(N)C5)nc4)c3c2)cc(Cl)c1O
- Properties:
- ChEMBL ID: CHEMBL3679270
- Molecule type: Small molecule
- Molecular weight: 545.04
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 126.49
- LogP: 5.32
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dissociation constant for binding to mitochondrial 12S rRNA construct M2 was determined
- Assay organism: Homo sapiens
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1384
- Preferred name: KANAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 484.5
- Heavy atoms: 33
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 282.61
- LogP: -7.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3460; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL370143
- Preferred name: PAROMOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 615.63
- Heavy atoms: 42
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 19
- TPSA: 347.32
- LogP: -8.86
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Enzyme Activity (relative to DMSO controls, average n=2)
- Label type: binary
- Binary semantics: activity
- Assay description: % Enzyme Activity of TACE in the Reaction Biology protease panel at 10 µM
- Assay organism: Homo sapiens
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4112323
- Molecule type: Small molecule
- Molecular weight: 512.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.74
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## 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 % Enzyme Activity (relative to DMSO controls, average n=2); relation =; value 104.58; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCC(C#N)(NC(=O)[C@@H](NC(=O)N2CCOCC2)C(C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5303451
- Molecular weight: 365.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.7
- LogP: 0.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-proliferative activity against human ARP-1 cells assessed as inhibition cell growth at 5 uM incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: ARP-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CSC2CC(=O)[C@H](NC(=O)c3ccccc3)O[C@@H]2COC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5619764
- Molecular weight: 443.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.93
- LogP: 2.97
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## 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: CC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccccc2)C(=O)CC1Sc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5619341
- Molecular weight: 433.91
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.7
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.7

## 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: Inhibition of PDE4B
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL204449
- Molecule type: Small molecule
- Molecular weight: 342.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.22
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 185; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL63
- Preferred name: ROLIPRAM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 275.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 2.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4535474
- Preferred name: BAY-293
- Molecule type: Unknown
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## 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 % Control; relation =; value 59; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
- Properties:
- ChEMBL ID: CHEMBL4282264
- Preferred name: A-485
- Molecule type: Small molecule
- Molecular weight: 536.48
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.05
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Sodium- and chloride-dependent GABA transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc(F)c1-c1ccccc1/C=N/OCCN1CCC(C(=O)O)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL4587609
- Molecule type: Unknown
- Molecular weight: 422.88
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.36
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1905.46; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: NCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL96
- Preferred name: GAMMA-AMINOBUTYRIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 103.12
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: -0.19
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: In vitro kinase assays were carried out by using recombinant murine c-abl containing SH3, SH2 and kinase domains (residues 46-531) and full length immunoprecipitated Bcr-abl. Recombinant abl was expressed in Sf9 insect cells and purified as described above. Bcr-abl immune complexes were obtained with Ab-3 anti-abl monoclonal antibody (Oncogene Science) from Ba/F3.p210 lysates as previously described. 1 μg of recombinant abl or immunoprecipitated Bcr-abl (from 3×106 cells) were incubated with various concentrations of test compound (0.1, 1 and 10 M) in kinase buffer (50 mM Tris-HCl pH 7.5, 10 mM MgCl2, 100 mM EDTA, 1 mM DTT, 0.01% Brij 35), 100 μM ATP and 1 μCi [γ-32P]-ATP for 30 min at 30° C. (Calbiochem buffer and protocol). The reaction was stopped by addition of Laemmli buffer and the proteins were resolved by SDS-PAGE in a 4-20% gel. The phosphoproteins were visualized by autoradiography and the autophosphorylation quantitated using a phosphoimager (STORM, Molecular Devices).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)c2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL1257659
- Molecule type: Small molecule
- Molecular weight: 437.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 70.59
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48; units nM; pChEMBL 7.32; comment 479279

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc(Nc4ccc(OC(F)(F)F)cc4)c3C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5951407
- Molecular weight: 514.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.21
- LogP: 6.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Respiratory syncytial virus
- Assay organism: Respiratory syncytial virus
- Target name: Respiratory syncytial virus
- Target type: ORGANISM
- Target organism: Respiratory syncytial virus

## Reference Molecule A
- Canonical SMILES: N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2016761
- Preferred name: RDV-TP
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 531.2
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 289.51
- LogP: -1.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4065616
- Preferred name: REMDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.59
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 2.31
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](O/N=C(\N)NCCC[C@H](N)C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4460710
- Molecule type: Unknown
- Molecular weight: 593.41
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 237.39
- LogP: -1.06
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@@H](N)CCCN/C(N)=N/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4435328
- Molecule type: Unknown
- Molecular weight: 621.47
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 226.39
- LogP: -0.58
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1