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: Displacement of [3H]spermidine from polyamine site of NMDA receptor in rat brain cortex membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(CNC(=O)c1cc2c(-c3ccc(Cl)cc3Cl)cccc2s1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL549579
- Molecule type: Small molecule
- Molecular weight: 409.29
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.42
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## 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: NC(CNC(=O)c1ccc2ccccc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL556425
- Molecule type: Small molecule
- Molecular weight: 258.28
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 92.42
- LogP: 0.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus epidermidis ATCC 12228 after 18 hrs by serial microdilution method
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: C#CCO[C@H]1C[C@H]2C[C@@H](C)[C@@H](O[C@H]3CC[C@H](N(C)C)[C@@H](C)O3)/C=C/C=C/C[C@@H](C)OC(=O)C/C=C(\OC)[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL4564178
- Molecule type: Unknown
- Molecular weight: 545.72
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 75.69
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.35

## 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: CO/C1=C\CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@@H]2C[C@H](OCc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)O[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4471176
- Molecule type: Unknown
- Molecular weight: 812.96
- Heavy atoms: 58
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 190.72
- LogP: 3.44
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)C3=O)OC(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5277183
- Molecular weight: 456.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 4.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57800; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(C3=C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3=O)OC(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5289469
- Molecular weight: 458.64
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human serum at 25 uM measured up to 6 hrs
- Assay organism: Homo sapiens
- Assay tissue: Serum
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=CC(=O)NC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCCC=CCCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3883565
- Molecule type: Small molecule
- Molecular weight: 2601.01
- Heavy atoms: 185
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 32
- TPSA: 1070.23
- LogP: -7.05
- Rotatable bonds: 73
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCCC=CCCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3884841
- Molecule type: Small molecule
- Molecular weight: 2647.09
- Heavy atoms: 189
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 31
- TPSA: 1056.92
- LogP: -4.63
- Rotatable bonds: 72
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in Lewis rat assessed as reversal of MIA-induced osteoarthritic pain at 1 mg/kg, po administered 1 hr prior to test in presence of CB2 antagonist SR-144528
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1.Cl
- Properties:
- ChEMBL ID: CHEMBL3092901
- Molecule type: Small molecule
- Molecular weight: 463.41
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.31
- LogP: 3.98
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## 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: Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCS(C)(=O)=O)c2n1.Cl
- Properties:
- ChEMBL ID: CHEMBL3092896
- Molecule type: Small molecule
- Molecular weight: 485.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.22
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated in vitro in a cortical-wedge preparation for the antagonism of N-methyl-D-aspartate-induced responses
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1C[C@H](Cc2nn[nH]n2)CCN1
- Properties:
- ChEMBL ID: CHEMBL366591
- Molecule type: Small molecule
- Molecular weight: 211.23
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.79
- LogP: -0.8
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35200; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: O=C(O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1
- Properties:
- ChEMBL ID: CHEMBL39664
- Preferred name: SELFOTEL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 223.16
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 106.86
- LogP: -0.38
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)OCC1C2=NOC1CN1CCN(C/C=C/c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL90247
- Molecule type: Small molecule
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 46.53
- LogP: 3.14
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C(\C)c4ccccc4)CC3)C1CO2
- Properties:
- ChEMBL ID: CHEMBL327875
- Molecule type: Small molecule
- Molecular weight: 463.58
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 55.76
- LogP: 3.54
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BRD4 in human Hh-Light2 cells assessed as Gli1 mRNA level by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: Hh-Light2
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL2105737
- Preferred name: SONIDEGIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 485.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.69
- LogP: 5.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.49

## 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: CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL473417
- Preferred name: VISMODEGIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 421.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of adipocyte browning in mouse 3T3-L1 cells assessed as increase in FBXO31 mRNA expression by RT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## 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: CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4743677
- Molecule type: Unknown
- Molecular weight: 349.47
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.26
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in cell viability of human HeLa cells transfected with peGFP-N1 at 0.04 to 4 uM incubated for 12 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL4205794
- Molecule type: Small molecule
- Molecular weight: 442.73
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 7.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- 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: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4218328
- Molecule type: Small molecule
- Molecular weight: 442.73
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Immunosuppressive activity in C57BL/6J mouse B-lymphocyte assessed as inhibition of LPS-induced cell proliferation at 0.31 to 40 uM incubated for 72 hrs by flow cytometry analysis
- Assay organism: Mus musculus
- Assay cell type: B-cell
- Target name: B-cell line
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C
- Properties:
- ChEMBL ID: CHEMBL250639
- Preferred name: DANKASTERONE A
- Molecule type: Small molecule
- Molecular weight: 424.63
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.21
- LogP: 6.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]12CC[C@@]3(C)[C@]1(O)C(=O)C=C1[C@]4(O)CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@]13OO2
- Properties:
- ChEMBL ID: CHEMBL5412420
- Molecular weight: 502.65
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Fl-Sal-AMS from Acinetobacter baumanni BasE expressed in Escherichia coli after 30 mins by fluorescence polarization assay
- Assay organism: Acinetobacter baumannii
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(N2CCOCC2)nc2c1cnn2Cc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL2324584
- Molecule type: Small molecule
- Molecular weight: 339.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.37
- LogP: 1.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.77

## 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 Kd; relation =; value 1450; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccccc2O)nc2c1cnn2Cc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL2324895
- Molecule type: Small molecule
- Molecular weight: 346.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.13
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL2381977
- Molecule type: Small molecule
- Molecular weight: 434.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 100.98
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL2381978
- Molecule type: Small molecule
- Molecular weight: 433.42
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 126
- LogP: 2.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.4) and homogenized, and the homogenate was centrifuged twice at 4Â° C at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 2 nM [3H]-8-OH-DPAT was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25Â° C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed.
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)OC(CCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2158720
- Molecule type: Small molecule
- Molecular weight: 373.88
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.8
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93.8; units nM; pChEMBL 7.03; comment 262022

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CCN(CCC[C@@H](OC(N)=O)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4113897
- Molecule type: Small molecule
- Molecular weight: 383.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.03
- LogP: 3.43
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.37