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: Inhibition of MK2 at 40 uM
- Target name: MAP kinase-activated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cnc2cnc(NCc3cccnc3)cc2c1NC1CCCCCC1
- Properties:
- ChEMBL ID: CHEMBL236384
- Molecule type: Small molecule
- Molecular weight: 372.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## 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: N#Cc1cnc2ccc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL220037
- Molecule type: Small molecule
- Molecular weight: 392.83
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.42
- LogP: 4.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay
- Assay organism: Homo sapiens
- Target name: D-3-phosphoglycerate dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4061896
- Molecule type: Small molecule
- Molecular weight: 276.68
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.24
- LogP: 3.5
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: O=C(C(=S)N1CCOCC1)c1ccc(I)cc1
- Properties:
- ChEMBL ID: CHEMBL4075188
- Molecule type: Small molecule
- Molecular weight: 361.2
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.13
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human U87MG cells xenografted in BALB/c nude mouse assessed as caspase-3 levels at 50 mg/kg, ip after 14 days by immunohistochemistry
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(CNC(CO)CO)c(I)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4455140
- Molecule type: Unknown
- Molecular weight: 341.11
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 118.21
- LogP: -1.89
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## 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: Cn1nnc2c(C(N)=O)ncn2c1=O
- Properties:
- ChEMBL ID: CHEMBL810
- Preferred name: TEMOZOLOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 194.15
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 108.17
- LogP: -2.08
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to c-Myc Pu22 G-quadruplex DNA (unknown origin) at 1 uM after 24 hrs by dialysis based spectrophotometric method
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: c1ccc2c(NCc3cn(CCCN4CCCC4)nn3)c3oc4ccccc4c3nc2c1
- Properties:
- ChEMBL ID: CHEMBL4069001
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.01
- LogP: 4.82
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## 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)CCn1cc(CNc2c3ccccc3nc3c2oc2ccccc23)nn1
- Properties:
- ChEMBL ID: CHEMBL4084330
- Molecule type: Small molecule
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.01
- LogP: 3.9
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.48

## 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 Plasmodium falciparum falcipain-2 peptidolytic activity using Z-Phe-Arg-AMC as substrate measured over 30 mins by spectrofluorimetric analysis
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2Cl)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2Cl)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL413180
- Molecule type: Small molecule
- Molecular weight: 1470.03
- Heavy atoms: 92
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 23
- TPSA: 500.73
- LogP: -12.6
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2397736
- Molecule type: Small molecule
- Molecular weight: 858.68
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 328.13
- LogP: -10.53
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human 5-HT3B receptor E170A mutant after 24 hrs by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
- Properties:
- ChEMBL ID: CHEMBL289469
- Preferred name: GRANISETRON
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 2.32
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.11; units nM; pChEMBL 9.96

## Query Molecule B
- Canonical SMILES: O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
- Properties:
- ChEMBL ID: CHEMBL1189679
- Preferred name: PALONOSETRON
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 2.66
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 9.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant Taspase 1 assessed as loss of processing and accumulation of full length p45 fragment by radiographic in vitro cleavage assay added 30 mins before translated p45MLL
- Target name: Threonine aspartase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL570714
- Molecule type: Small molecule
- Molecular weight: 676.79
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 280.26
- LogP: -2.19
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.06

## 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@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C/C=C/C(C)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL570859
- Molecule type: Protein
- Molecular weight: 640.74
- Heavy atoms: 45
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 263.19
- LogP: -1.6
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to NPYY1 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Neuropeptide Y receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL428017
- Molecule type: Protein
- Molecular weight: 1787.11
- Heavy atoms: 127
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 23
- TPSA: 782.64
- LogP: -5.85
- Rotatable bonds: 58
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1cccnc1SCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3104112
- Molecule type: Unknown
- Molecular weight: 4059.65
- Heavy atoms: 285
- Hydrogen bond donors: 50
- Hydrogen bond acceptors: 64
- TPSA: 1562.95
- LogP: -11.49
- Rotatable bonds: 159
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of compound was evaluated against cathepsin S.
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)COCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL100428
- Molecule type: Small molecule
- Molecular weight: 530.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.73
- LogP: 5.23
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 451; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: CCOCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL327290
- Molecule type: Small molecule
- Molecular weight: 468.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.73
- LogP: 4.05
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of T cell activation in human Jurkat T cells overexpressing PD-1 co-cultured with Chinese hamster CHO cells overexpressing PD-L1 assessed as increase in luciferase activity at 6.4 uM incubated for 6 hrs by Bio-GloTM reagent based immune checkpoint blockade assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NCCN)C1
- Properties:
- ChEMBL ID: CHEMBL5403403
- Molecular weight: 522.05
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.05
- LogP: 4.35
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.46

## 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: COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NN(C)C)C1
- Properties:
- ChEMBL ID: CHEMBL5432243
- Molecular weight: 522.05
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.27
- LogP: 4.87
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell death in human HCT-116 cells assessed as chromatin condensation at 0.5 uM incubated for 48 hrs by acridine orange and ethidium bromide staining based fluorescence microscopic analysis
- 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: O=C(c1cc(Br)ccc1O)c1[nH]c(Cl)c(Cl)c1Br
- Properties:
- ChEMBL ID: CHEMBL4095323
- Molecule type: Small molecule
- Molecular weight: 413.88
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 4.78
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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(c1cc(Br)ccc1O)c1[nH]c(Br)c(Cl)c1Br
- Properties:
- ChEMBL ID: CHEMBL4069856
- Molecule type: Small molecule
- Molecular weight: 458.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 4.89
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA receptor in presence of [3H]- Gly
- Target name: Glutamate receptor ionotropic, NMDA 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1nc2cc(Cl)c(Cl)cc2nc1O
- Properties:
- ChEMBL ID: CHEMBL284028
- Preferred name: 2,3-DIHYDROXY-6,7-DICHLOROQUINOXALINE
- Molecule type: Small molecule
- Molecular weight: 231.04
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.24
- LogP: 2.35
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## 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 IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CCn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL164669
- Molecule type: Small molecule
- Molecular weight: 259.09
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.86
- LogP: 2.02
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SIRT2 in human HepG2 cells assessed as alpha-tubulin hyperacetylation after 6 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2c(ccc(Cl)c2Cl)/C1=C/c1cc(Br)c(O)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL569449
- Molecule type: Small molecule
- Molecular weight: 463.94
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.72
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## 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: O=C1Nc2c(ccc(Cl)c2Cl)/C1=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL570186
- Molecule type: Small molecule
- Molecular weight: 308.14
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 4.63
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW480 cells assessed as reduction in cell viability after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1644933
- Preferred name: KANZONOL C
- Molecule type: Small molecule
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 5.72
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc3c(c1)C=CC(C)(C)O3)CC2=O
- Properties:
- ChEMBL ID: CHEMBL2437376
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 5.79
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SYK (unknown origin) transfected in mouse Ba/F3 cells at 5 uM after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2cnc3cc(Nc4nnc(C)c5ccccc45)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2390986
- Molecule type: Small molecule
- Molecular weight: 365.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 5.33
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## 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: Fc1ccc(-c2n[nH]cc2-c2ccncc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2390985
- Molecule type: Small molecule
- Molecular weight: 273.7
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 3.93
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0