jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IL-2 production in wild type human T-activator CD3/CD28-stimulated human Jurkat cells preincubated for 30 mins followed by CD3/CD28 addition and measured after 24 hrs by ELISA analysis
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CCC[C@H]5NCC[C@H]54)c23)c1
- Properties:
- ChEMBL ID: CHEMBL5397290
- Molecular weight: 378.87
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.63
- LogP: 3.48
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 864; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CCC[C@@H](N)C4)c23)c1
- Properties:
- ChEMBL ID: CHEMBL5404690
- Molecular weight: 352.83
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.62
- LogP: 3.08
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human liver CatB using Z-FR-AMC as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1(NC(=O)CN(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4862863
- Molecule type: Unknown
- Molecular weight: 409.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.2
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: Cn1nc(C(C)(C)C)cc1C(=O)N(CC(=O)NC1(C#N)CC1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4861629
- Molecule type: Unknown
- Molecular weight: 393.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.02
- LogP: 2.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE kit based on time-resolved fluorescence transfer (FRET). The assay was performed in 384-well white plates (Corning #3574) in a reaction volume of 10 μL containing 1× CisBio enzymatic buffer supplemented with a final concentration of 5 mM MgCl2, 1 mM DTT, 10 nM SEB and 0.01% Triton X100 for RET. The same buffer was used for the KDR biochemical assay with the addition of 2 mM MnCl2. Inhibitors were pre-incubated in the plate for 15 mins with 5 μL kinase and assay buffer at the following concentrations; 13 pM RET (Carna Biosciences; 08-159) and 150 pM KDR (Millipore; 14-630). The reaction was initiated by the addition of 5 μL ATP and substrate at 2× final reaction concentrations. For RET, this was 18 μM and 2 μM; for KDR, this was 16 μM and 1 μM, respectively. Reactions were performed at ATP Km for each target. The assay was allowed to proceed at room temperature for 20 mins before terminating with the addition of 10 μL HTRF detection buffer containing EDTA supplemented with TK-antibody labelled with Eu3+-Cryptate (1:100 dilution) and streptavidin-XL665 (128 nM). Following incubation at room temperature for 1 hour, FRET signal was measured using the Pherastar FS Microplate Reader.
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1[nH]c2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1F
- Properties:
- ChEMBL ID: CHEMBL5844533
- Molecular weight: 381.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.51
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 189; units nM; pChEMBL 6.72; comment 1287046

## Query Molecule B
- Canonical SMILES: CC(C)CNC(=O)c1cc2ccc(-c3nn(C(C)(C)C)c4ncnc(N)c34)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL6036190
- Molecular weight: 405.51
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.51
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCCC3)c(Cl)c2)n2cncc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4527001
- Molecule type: Unknown
- Molecular weight: 396.88
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 59.61
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8230; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCC(C(N)=O)CC3)c(Cl)c2)n2cncc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4526986
- Molecule type: Unknown
- Molecular weight: 453.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 102.7
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells assessed as reduction in cell viability at 0.1 to 1 uM incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5440565
- Molecular weight: 458.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.52
- LogP: 3.78
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## 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: CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5423316
- Molecular weight: 525.12
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.83
- LogP: 4.92
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of apoptosis in human T47D cells assessed as caspase activation after 24 hrs by HTS assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2nc(CF)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL522491
- Molecule type: Small molecule
- Molecular weight: 297.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.25
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C)c2nc(CCl)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL492724
- Molecule type: Small molecule
- Molecular weight: 313.79
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.25
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro concentration required to inhibit classical pathway complement induced hemolysis in human; NA= not active
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CO[C@H]2CC[C@]3(C)C[C@H](Cc4ccc(C(=O)O)cc4)CCC3C2(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL42555
- Molecule type: Small molecule
- Molecular weight: 450.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 6.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.51

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(/C=C/[C@H]2CCCC3C(C)(C)[C@@H](O)CC[C@@]32C)cc1
- Properties:
- ChEMBL ID: CHEMBL44418
- Molecule type: Small molecule
- Molecular weight: 356.51
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
- Assay organism: Cavia porcellus
- Target name: Potassium voltage-gated channel subfamily KQT member 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCCc1noc(-c2ccc(C(=O)NCCC(C)(C)C)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL124545
- Molecule type: Small molecule
- Molecular weight: 329.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.02
- LogP: 4.25
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CCCCCCOc1ccc(C(=O)NCCN(CC)CC)cc1
- Properties:
- ChEMBL ID: CHEMBL122865
- Molecule type: Small molecule
- Molecular weight: 320.48
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 3.72
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration at Alpha-2A adrenergic receptor from CHO-C10 cells
- Assay cell type: CHO-C10
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Nc2ncc[nH]2)ccc2c1NCCO2
- Properties:
- ChEMBL ID: CHEMBL432155
- Molecule type: Small molecule
- Molecular weight: 230.27
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.97
- LogP: 2.27
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 124; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: Brc1c(NC2=NCCN2)ccc2nccnc12
- Properties:
- ChEMBL ID: CHEMBL844
- Preferred name: BRIMONIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 292.14
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.2
- LogP: 1.76
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of FLAG tagged PINK1 (unknown origin) expressed in Flp-In TRex HEK293 cells co-expressing wild-type Parkin assessed as Parkin Ser65 phosphorylation at 50 uM after 24 hrs in absence of CCCP by immunoblotting analysis
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PINK1, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4069057
- Molecule type: Small molecule
- Molecular weight: 616.57
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 192.32
- LogP: 2.78
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.13

## 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: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4079814
- Molecule type: Small molecule
- Molecular weight: 630.6
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 192.32
- LogP: 3.17
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of deacetylation activity in HEK293 cell lysate incubated with substrate for 2 hrs at 50 uM measured after 90 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4756017
- Molecule type: Unknown
- Molecular weight: 754.89
- Heavy atoms: 54
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 265.13
- LogP: 0.6
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- 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)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4792976
- Molecule type: Unknown
- Molecular weight: 756.93
- Heavy atoms: 53
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 248.06
- LogP: 1.01
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CSK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase CSK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
- Properties:
- ChEMBL ID: CHEMBL4069387
- Molecule type: Small molecule
- Molecular weight: 569.56
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.51
- LogP: 5.15
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1154; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
- Properties:
- ChEMBL ID: CHEMBL4076024
- Molecule type: Small molecule
- Molecular weight: 571.53
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 127.74
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Staphylococcus aureus Newman strain assessed as reduction in bacterial colonies formation after 24 hrs by crystal violet staining based assay
- 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 = 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=C(NCc1ccc(-c2noc(-c3ccc([N+](=O)[O-])s3)n2)cc1)c1ccc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL4799565
- Molecule type: Unknown
- Molecular weight: 457.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 154.3
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O[C@H]2C[C@@H]([18F])C2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2314665
- Molecule type: Small molecule
- Molecular weight: 252.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.55
- LogP: 1.52
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.83

## 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 Drug uptake; comment Not Active
- type Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(Nc4cccc5ccccc45)cc3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2348183
- Molecule type: Small molecule
- Molecular weight: 413.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 6.77
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1