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 LPS-induced nitric oxide production in mouse RAW264.7 cells pretreated for 1 hr followed by LPS-stimulation and measured after 24 hrs by Griess assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(O)cc2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL4173779
- Molecule type: Small molecule
- Molecular weight: 462.41
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 179.28
- LogP: 0.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL4159123
- Molecule type: Small molecule
- Molecular weight: 624.55
- Heavy atoms: 44
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 16
- TPSA: 258.43
- LogP: -2.47
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Immunostimulatory activity in SRBC primed BALB/c mouse splenocytes assessed as humoral immune response by measuring inhibition of antibody forming cells at 10 ug/ml after 4 days
- Assay organism: Mus musculus
- Assay cell type: Splenocyte
- Target name: Splenocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N2CCN(C(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](Cc1ccccc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1949720
- Molecule type: Small molecule
- Molecular weight: 1066.4
- Heavy atoms: 77
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 226.74
- LogP: 4.14
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.18

## 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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1949719
- Preferred name: CYCLOLINOPEPTIDE A
- Molecule type: Protein
- Molecular weight: 1040.36
- Heavy atoms: 75
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 244.32
- LogP: 3.7
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as cell viability up to 100 uM after 48 hrs by MTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2ccc(OCCCCN3CCCCC3)cc2)coc2cc(OCCCCN3CCCCC3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL4787690
- Molecule type: Unknown
- Molecular weight: 548.72
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.38
- LogP: 6.46
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.25

## 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: CCN(CCCCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCN(CC)Cc4ccccc4)cc3o2)cc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4783427
- Molecule type: Unknown
- Molecular weight: 648.84
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.38
- LogP: 8.53
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Cation influx
- Label type: binary
- Binary semantics: activity
- Assay description: Cation influx relative to capsaicin (CAP) in cultured neonatal rat dorsal root ganglia (No response)
- Assay organism: Rattus norvegicus
- Target name: Vanilloid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(CC(=O)NCC(COCc2ccccc2)COC(C)=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL98171
- Molecule type: Small molecule
- Molecular weight: 401.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.09
- LogP: 2.46
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## 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 Cation influx; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(CC(=O)OCC(COCc2ccccc2)COC(C)=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL316568
- Molecule type: Small molecule
- Molecular weight: 402.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 2.88
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CCR5
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL241497
- Molecule type: Small molecule
- Molecular weight: 595.53
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 135.12
- LogP: 5.24
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(NC(=O)CCOc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL239144
- Molecule type: Small molecule
- Molecular weight: 595.62
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.39
- LogP: 8.03
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of epithelial-mesenchymal transition in human MDA-MB-231 cells assessed as down regulation of MMP2 mRNA expression at 50 to 100 uM after 24 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1)c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL4563407
- Molecule type: Unknown
- Molecular weight: 345.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 77.75
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.66

## 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(CC(=O)NCc1ccc2[nH]cnc2c1)c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL4457462
- Molecule type: Unknown
- Molecular weight: 329.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in HBMEC cells assessed as inhibition of TGRL lipolysis-induced IL-8 gene expression by RT-PCR analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: HBMEC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(CC1=CC(C)(C)NC1(C)C)c1ccc2c(c1)Cc1cc(Br)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL1762566
- Molecule type: Small molecule
- Molecular weight: 411.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 5.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.57

## 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: CN1C(C)(C)C=C(CNc2ccc3c(c2)Cc2cc(Br)ccc2-3)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1762564
- Molecule type: Small molecule
- Molecular weight: 411.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 5.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL2017285
- Molecule type: Small molecule
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## 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 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
- Properties:
- ChEMBL ID: CHEMBL2017291
- Molecule type: Small molecule
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.83
- LogP: 4.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 3 days by thymidine incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)Nc2ccccc2Cl)sc2nc3c(cc12)C(O)CCC3
- Properties:
- ChEMBL ID: CHEMBL3915160
- Molecule type: Small molecule
- Molecular weight: 373.87
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.24
- LogP: 4.15
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 675; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CC(=O)OC1CCCc2nc3sc(C(=O)Nc4ccccc4Cl)c(N)c3cc21
- Properties:
- ChEMBL ID: CHEMBL3958726
- Molecule type: Small molecule
- Molecular weight: 415.9
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.31
- LogP: 4.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MNK1/2 in human HCT116 cells assessed as decrease in eIF4E phosphorylation at Ser209 after 2 hrs by HTRF assay
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 1/2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1C[C@H](Oc2ccc3ncc(-c4ccc5cnccc5c4)n3n2)C1
- Properties:
- ChEMBL ID: CHEMBL4094080
- Molecule type: Small molecule
- Molecular weight: 331.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.33
- LogP: 2.81
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CC1(C)NC(=O)c2c(F)cc(Nc3ccncn3)c(=O)n21
- Properties:
- ChEMBL ID: CHEMBL4091862
- Molecule type: Small molecule
- Molecular weight: 289.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 0.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa ATCC 10145 at 100 ug/ml after 24 hrs
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: C[C@@H](CC(=O)NC(=O)c1cn(-c2ccccc2)c(Cc2ccccc2)cc1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1910765
- Preferred name: NYGERONE A
- Molecule type: Small molecule
- Molecular weight: 418.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 105.47
- LogP: 2.8
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## 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: NC(=O)c1cn(-c2ccc(F)cc2)c(Cc2ccccc2)cc1=O
- Properties:
- ChEMBL ID: CHEMBL1910768
- Molecule type: Small molecule
- Molecular weight: 322.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 65.09
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S proteasome preincubated for 10 mins using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Proteasome Macropain subunit MB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c1CCCC2)B(O)O
- Properties:
- ChEMBL ID: CHEMBL499504
- Molecule type: Small molecule
- Molecular weight: 436.36
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 2.45
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL325041
- Preferred name: BORTEZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 384.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins followed by substrate addition by DTNB reagent based Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: Cc1c(Cl)c(=O)oc2cc(OCCCCSC(=S)N3CCCCC3C)ccc12
- Properties:
- ChEMBL ID: CHEMBL5219522
- Molecular weight: 440.03
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.68
- LogP: 5.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.32

## 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: Cc1c(Cl)c(=O)oc2cc(OCCCCSC(=S)N3C(C)CCCC3C)ccc12
- Properties:
- ChEMBL ID: CHEMBL5219483
- Molecular weight: 454.06
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.68
- LogP: 6.19
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against EBV infected in human Raji cells assessed as reduction in viral genome copy numbers by qRT-PCR analysis
- Assay organism: Human gammaherpesvirus 4
- Target name: Human gammaherpesvirus 4
- Target type: ORGANISM
- Target organism: Human gammaherpesvirus 4

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL230006
- Preferred name: ENOXOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 470.69
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.41
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL441687
- Preferred name: GLYCYRRHIZIN
- Molecule type: Oligosaccharide
- Max clinical phase: 2
- Molecular weight: 822.94
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 267.04
- LogP: 2.25
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mPGES-1
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL29097
- Molecule type: Small molecule
- Molecular weight: 472.09
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 8.01
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL7162
- Preferred name: NS-398
- Molecule type: Small molecule
- Molecular weight: 314.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.54
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5