jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against glutamate-induced neuronal cell death in mouse HT22 cells at 25 to 50 uM after 24 hrs by LDH-release assay relative to control
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(CC2C(=O)Nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1373282
- Molecule type: Small molecule
- Molecular weight: 266.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.93

## 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: CN(C)c1ccc(CCCC2C(=O)Nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4060797
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Eu-EVNLDAEFK as substrate incubated for 30 mins prior to substrate addition measured after 60 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)CN[C@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
- Properties:
- ChEMBL ID: CHEMBL2158260
- Molecule type: Small molecule
- Molecular weight: 424.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.02
- LogP: 3.46
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
- Properties:
- ChEMBL ID: CHEMBL2158257
- Molecule type: Small molecule
- Molecular weight: 426.61
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.18
- LogP: 3.25
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Uterotropic activity in rat at 1 mg/kg/day, po administered for 3 days relative to ethynylestradiol
- Assay organism: Rattus norvegicus
- Assay tissue: Uterus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@]12C[C@@H]3CCC4=C(CCC(=O)C4)[C@@H]3C[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL3276476
- Molecule type: Small molecule
- Molecular weight: 274.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.63
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.68

## 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: C[C@]12C[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3C[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL3276477
- Molecule type: Small molecule
- Molecular weight: 274.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.49
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human SKOV3 cells co-cultured with mesothelial cell monolayers assessed as PARP cleavage at 7.5 uM after 5 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C(=O)NCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)/C=C/C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL1958388
- Molecule type: Small molecule
- Molecular weight: 402.9
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.03
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## 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(C)(C(=O)Nc1ccccc1)c1ccc(S(=O)(=O)/C=C/C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL1958376
- Molecule type: Small molecule
- Molecular weight: 354.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.03
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3K p110alpha (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2017974
- Preferred name: BUPARLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 410.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.63
- LogP: 1.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21
- Properties:
- ChEMBL ID: CHEMBL3545366
- Preferred name: VOXTALISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.48
- LogP: 1.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rhlA in Pseudomonas aeruginosa PAO1 containing lasB-lacZ translational reporter fusion at 20 uM after 16 hrs by LacZ reporter gene assay
- Assay organism: Pseudomonas aeruginosa PAO1
- Target name: 3-(3-hydroxydecanoyloxy)decanoate synthase
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Oc2cccc3ccc(-c4cccc(C(F)(F)F)c4)nc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4464075
- Molecule type: Unknown
- Molecular weight: 423.39
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 6.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.29

## 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: CCCCCCC(=O)Oc1cccc2ccc(-c3ccc(C(F)(F)F)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4462379
- Molecule type: Unknown
- Molecular weight: 401.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 6.8
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human PC3 cells assessed as increased of LC3-II level at 20 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCc1cccc(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL476921
- Preferred name: GINKGOLIC ACID 13:0
- Molecule type: Small molecule
- Molecular weight: 320.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 5.94
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.44

## 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: CCCCCCCCC/C=C/c1cccc(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4787930
- Molecule type: Unknown
- Molecular weight: 290.4
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 5.24
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human placental aromatase
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)CC1(c2ccc(N)cc2)CCC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL287647
- Molecule type: Small molecule
- Molecular weight: 274.36
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 2.38
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CCCCCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL29338
- Molecule type: Small molecule
- Molecular weight: 302.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 3.3
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa CCM 1961 after 24 to 48 hrs by broth microdilution method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Nc1cnc(C(=O)Nc2ccccc2)cn1
- Properties:
- ChEMBL ID: CHEMBL3355705
- Molecule type: Small molecule
- Molecular weight: 214.23
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## 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: CCCCCCCCNc1cnc(C(=O)Nc2ccccc2Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL3355711
- Molecule type: Small molecule
- Molecular weight: 360.89
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 5.15
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Forskolin Stimulated cAMP in Cells Overexpressing SSTR4: This cell-based assay measures the ability of compounds to inhibit forskolin stimulated cAMP in CHO-K1 cells overexpressing SSTR4. CHO-K1 cells overexpressing SSTR4 (CHO-SSTR4) are purchased from DiscoveRx (product code 95-0059C2). The CHO-SSTR4 cells are maintained in F12K media with 10% Fetal Bovine Serum (Hyclone), 1% Pen/Strep (Life Technologies), and 800 μg/mL G418 (Life Technologies). To perform the assay, 3000 cells are plated per well in white 384-well plate (Corning 3570) in 50 μL complete media and the cells are allowed to attach for 16 hours in a 37° C., 5% CO2 incubator. The next day, the culture media is removed from the cells and the cells are washed (added then removed) with Kreb's Ringer Buffer (ZenBio, KRB-1000 mL). Test compounds are suspended in DMSO and diluted in stimulation buffer: Kreb's Ringer Buffer plus 0.5% BSA (Roche), 300 μM IBMX (Sigma), and 350 nM forskolin (Sigma). The cells are incubated in L compound/stimulation buffer for 30 minutes at room temperature. Cellular cAMP levels are detected with a HTRF LANCE Ultra cAMP kit (Perkin Elmer, catalog number TRF0264).The assay is performed in accordance with the manufacturer's instructions. Five μL of diluted Eu-W8044 labeled streptavidin (dilution: 1:50 in cAMP Detection Buffer) is added to each well. Then 5 μL of diluted biotin cAMP (dilution: 1:150 in cAMP Detection Buffer) is added to each well. The plates are covered and allowed to incubate for 60 minutes at room temperature on a shaker. HTRF (665 nm/615 nm) is read on a Perkin Elmer ENVISION plate reader. The pEC50 values are generated using Activity Base for Screening Data Management.
- Target name: Somatostatin receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(COc1ncccc1C(F)(F)F)C(=O)N[C@H]1CCNC[C@@H]1F
- Properties:
- ChEMBL ID: CHEMBL6062387
- Molecular weight: 363.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.25
- LogP: 2.32
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6.31; units nM; pChEMBL 8.2; comment 1060047

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(C)CC[C@H]1NC(=O)C(C)(C)COc1ncccc1C1CC1
- Properties:
- ChEMBL ID: CHEMBL5998867
- Molecular weight: 345.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 2.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in mouse PAM212 cells assessed as enhanced PpIX fluorescence at 0.01 mM after 6 hrs
- Assay organism: Mus musculus
- Assay cell type: PAM212
- Target name: PAM212
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)CCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL485313
- Molecule type: Small molecule
- Molecular weight: 334.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 0.37
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.64

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: COC(=O)CCC(=O)CNC(=O)[C@H](C)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL483886
- Molecule type: Small molecule
- Molecular weight: 258.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: -0.85
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2c(/C=N/Nc3nc4ccccc4nc3O)c(C)nn2-c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3325875
- Molecule type: Small molecule
- Molecular weight: 470.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.77
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: Cc1nn(-c2ccccc2)c(N2CCNCC2)c1/C=N/Nc1nc2ccccc2nc1O
- Properties:
- ChEMBL ID: CHEMBL3325874
- Molecule type: Small molecule
- Molecular weight: 428.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 103.49
- LogP: 2.69
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNc1ncccc1Cn1c(=O)[nH]c2c(N)nc(C(F)(F)F)cc21
- Properties:
- ChEMBL ID: CHEMBL1837064
- Molecule type: Small molecule
- Molecular weight: 382.35
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.85
- LogP: 1.83
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 125; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1cccnc1OCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1837063
- Molecule type: Small molecule
- Molecular weight: 422.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.06
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Isothermal Titration Calorimetry Analysis of Binding to Brd2-BD1 and Brd2-BD2: Binding of compounds to BRD2 was monitored using an ITC200 (Microcal, Piscataway, N.J.). Either Brd2.1 (74-194) or Brd2.2 (348-455) was dialyzed overnight into a solution containing 50 mM HEPES, pH 7 and 150 mM NaCl at 15° C. Enzyme concentrations were determined after dialysis by absorbance at 280 nm using a molar extinction coefficient (ε280) of 25,565 M−1 cm−1 (2.1) or 16,055 M−1 cm−1 (2.2). Enzyme was diluted in dialysis buffer and 39.6 μL was loaded into the syringe. Compounds were dissolved in the same dialysis buffer and loaded in the cell to a volume of 204 μL. Injections were carried out by serial injections of enzyme; first, 1 injection of 1 μL, followed by 19 incremental injections of 2 μL, at 120 second intervals. Data from the first injection was excluded, due to pre-equilibration mixing between the contents of cell and syringe at the syringe tip. Peak areas were integrated, normalized, and then fitted by non-linear regression using the independent sites model in Origin (version 2.3.6, Microcal, Piscataway, N.J.).
- Target name: Bromodomain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL3220211
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 112; units nM; pChEMBL 6.95; comment 1045575

## Query Molecule B
- Canonical SMILES: CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4209110
- Molecule type: Small molecule
- Molecular weight: 356.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.78
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.55