jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using HCC-RLRGG-NH(CH2)4NH-DABCYL probe as substrate incubated for 30 mins by enzymatic assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3233815
- Molecule type: Small molecule
- Molecular weight: 390.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 5.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2640; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(NC(=O)N3CCN(C)CC3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5180567
- Molecular weight: 513.69
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.92
- LogP: 4.71
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1911544
- Molecule type: Small molecule
- Molecular weight: 427.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 45.25
- LogP: 5.66
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 435; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1911654
- Molecule type: Small molecule
- Molecular weight: 434.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.04
- LogP: 5.39
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiotic activity against Escherichia coli ATCC 25922 assessed as reduction in bacterial growth by Alamar Blue dye based CLSI broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H]1CCC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4875164
- Molecule type: Unknown
- Molecular weight: 386.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.13
- LogP: 3.36
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.33

## 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: COC(=O)[C@]12C(=O)[C@]3(C)O[C@](C)(C=C4[C@]5(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]41C)[C@@]2(C)C3=O
- Properties:
- ChEMBL ID: CHEMBL4870547
- Molecule type: Unknown
- Molecular weight: 500.59
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 113.04
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SH2 domain of Stat3 constitutive phosphorylation at Tyr705 in human MDA-MB-468 cells at 0.5 uM after 2 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C)CCC(N)=O)C3)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1774973
- Molecule type: Small molecule
- Molecular weight: 846.86
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 209.73
- LogP: 5.62
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)/C=C/c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)CC3
- Properties:
- ChEMBL ID: CHEMBL1774972
- Molecule type: Small molecule
- Molecular weight: 832.83
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 209.73
- LogP: 5.23
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MFE-296
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL289228
- Preferred name: TIPIFARNIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 489.41
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.84
- LogP: 5.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1448.06; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL191384
- Molecule type: Small molecule
- Molecular weight: 372.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.52
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli FtsZ GTPase activity expressed in Escherichia coli BL21 preincubated for 5 mins followed by GTP addition after 15 mins by malachite green based spectrophotometric analysis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2ccc(=O)oc2cc1O
- Properties:
- ChEMBL ID: CHEMBL71851
- Preferred name: SCOPOLETIN
- Molecule type: Small molecule
- Molecular weight: 192.17
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 1.51
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=c1ccc2ccc(O)c(O)c2o1
- Properties:
- ChEMBL ID: CHEMBL244948
- Preferred name: DAPHNETIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 178.14
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 1.2
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 cells assessed as reversal of mitoxantrone resistance after 5 days by MTS/PMS assay
- Assay organism: Homo sapiens
- Assay cell type: 2008/MRP1
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL4877206
- Molecule type: Unknown
- Molecular weight: 615.69
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.68
- LogP: 6.87
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 886; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL4877122
- Molecule type: Unknown
- Molecular weight: 674.75
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 118.15
- LogP: 6.14
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory)
- Target name: Apoptotic protease-activating factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(C(CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2006389
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 59.3
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90500; units nM; pChEMBL 4.04; comment active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3[nH]2)cc1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL600336
- Molecule type: Small molecule
- Molecular weight: 444.54
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.88
- LogP: 5.86
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human TMPK at 40 uM
- Assay organism: Homo sapiens
- Target name: Thymidylate kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(C2CCN(Cc3cccc(Oc4cccc(Cl)c4)n3)CC2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4860538
- Molecule type: Unknown
- Molecular weight: 426.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.22
- LogP: 3.52
- Rotatable bonds: 5
- 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: 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: Cc1cn(C2CCN(Cc3cccc(Oc4ccc(Cl)c(C(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4854518
- Molecule type: Unknown
- Molecular weight: 493.91
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.33
- LogP: 5.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2204538
- Preferred name: THPP-1
- Molecule type: Small molecule
- Molecular weight: 464.91
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.74
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## 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 0; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL3098745
- Molecule type: Small molecule
- Molecular weight: 324.26
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.29
- LogP: 3.36
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC after 30 mins
- Assay organism: Homo sapiens
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(C(=O)On2nnc3ccc(OC)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL1290449
- Molecule type: Small molecule
- Molecular weight: 329.31
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.7
- LogP: 1.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87500; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)On2nnc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1288723
- Molecule type: Small molecule
- Molecular weight: 269.26
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.24
- LogP: 1.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Syntenin-1/Syndecan-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)CCSc1ccc(Br)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4874274
- Molecule type: Unknown
- Molecular weight: 360.27
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47000; units nM; pChEMBL 4.33
- type IC50; relation =; value 51000; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4851585
- Molecule type: Unknown
- Molecular weight: 315.82
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.05
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus Newman infected in BALB/c mouse assessed as reduction of bacterial burden in liver at 0.4 mg, ip bid administered at 12 hrs prior to bacterial infection dosed at 12 intervals for 4.5 days relative to control
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## 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)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL126
- Preferred name: LINEZOLID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 337.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.11
- LogP: 1.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of JNK2 by enzyme fragment complementation assay
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ccnc4ccc(N)cc34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL570904
- Molecule type: Small molecule
- Molecular weight: 505.63
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 109.89
- LogP: 7
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL497033
- Molecule type: Small molecule
- Molecular weight: 506.61
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 122.78
- LogP: 6.39
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
- Assay organism: Caenorhabditis elegans
- Target name: Female germline-specific tumor suppressor gld-1
- Target type: SINGLE PROTEIN
- Target organism: Caenorhabditis elegans

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1445765
- Molecule type: Small molecule
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.38
- LogP: 2.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24873; units nM; pChEMBL 4.6; comment inactive

## Query Molecule B
- Canonical SMILES: C=CCNC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL1378107
- Molecule type: Small molecule
- Molecular weight: 257.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 96.03
- LogP: 1.8
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.96