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: Neuroprotective activity against amyloid beta (25 to 35 amino acid residues) induced damage in rat PC12 cells assessed as cell viability preincubated for 3 hrs followed by addition of amyloid beta (25 to 35 amino acid residues) for 24 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2cccc(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3771253
- Molecule type: Small molecule
- Molecular weight: 347.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.18
- LogP: 5.56
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54400; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: Fc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2ccccc2Br)cc1
- Properties:
- ChEMBL ID: CHEMBL3771284
- Molecule type: Small molecule
- Molecular weight: 408.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.18
- LogP: 6.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to RYR1 channels by calcium mobilization assay
- Target name: Ryanodine receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL360190
- Preferred name: BASTADIN 7
- Molecule type: Small molecule
- Molecular weight: 938.22
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 182.3
- LogP: 7.94
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: O=C1CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCN1
- Properties:
- ChEMBL ID: CHEMBL386905
- Molecule type: Small molecule
- Molecular weight: 441.12
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 4.31
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at prostaglandin F2-alpha receptor in isolated Albino mouse ileum assessed as inhibition of acetylcholine-induced spasmogenic effect preincubated for 3 mins followed by acetylcholine challenge followed by compound washout
- Assay organism: Mus musculus
- Assay tissue: Ileum
- Target name: Prostaglandin F2-alpha receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCC1(CCC(=O)O)Cc2cc3c(cc2C1)OCO3
- Properties:
- ChEMBL ID: CHEMBL3245757
- Molecule type: Small molecule
- Molecular weight: 276.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 3.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.9

## 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: CCCC1(CCC(=O)O)Cc2ccc(OC)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL3245758
- Molecule type: Small molecule
- Molecular weight: 276.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 3.09
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 CD2 (unknown origin) expressed in HEK293 cells cotransfected with nano-luciferase incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4469488
- Molecule type: Unknown
- Molecular weight: 344.15
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.46
- LogP: 2.07
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 504; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4536605
- Molecule type: Unknown
- Molecular weight: 316.79
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human leukocyte cathepsin G (h-CG)
- Target name: Cathepsin G
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC(NC(=O)CCC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL131794
- Molecule type: Small molecule
- Molecular weight: 496.73
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 5.84
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.14

## 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: CCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCC)NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL335675
- Molecule type: Small molecule
- Molecular weight: 536.71
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 6.09
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: GSK 3α Enzyme Inhibition: Method 1The inhibitory activities of compounds of the invention against the GSK 3α enzyme isoform (Invitrogen), are evaluated by determining the level of activation/phosphorylation of the target peptide. The GSK3-α protein (500 ng/mL, 2.5 μL) is mixed with the test compound (2.5 μL at either 4 μg/mL, 0.4 μg/mL, 0.04 μg/mL, or 0 μg/mL) for 2 hr at RT. The FRET peptide (8 μM, 2.5 μL), which is a phosphorylation target for GSK3α, and ATP (40 μM, 2.5 μL) are then added to the enzyme/compound mixture and the resulting mixture incubated for 1 hr. Development reagent (protease, 5 μL) is added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific).In all cases, the site-specific protease cleaves non-phosphorylated peptide only and eliminates the FRET signal. Phosphorylation levels of each reaction are calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor), for which high ratios indicate high phosphorylation and low ratios indicate low phosphorylation levels. The percentage inhibition of each reaction is calculated relative to non-inhibited control and the 50% inhibitory concentration (IC50 value) is then calculated from the concentration-response curve.Method 2This method follows the same steps as Method 1 above, but utilises a shorter period of mixing of the test compound (105 minutes instead of 2 hours) with the GSK3-α protein. In addition, the concentrations of test compound employed are either 10 μg/mL, 1 μg/mL, 0.1 μg/mL, or 0.01 μg/mL
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOCCOCCNC(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(N)=O)c4OC)c4ccccc34)ccn2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5920530
- Molecular weight: 794.91
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 193.62
- LogP: 7.24
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 315; units nM; pChEMBL 6.5; comment 666195

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NC[C@H](O)[C@H](O)[C@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL5978373
- Molecular weight: 832.93
- Heavy atoms: 59
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 249.93
- LogP: 4.91
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human COLO 857 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: COLO 857
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-induced COX2 activity in C57BL/6J mouse peritoneal macrophages by RIA
- Assay organism: Mus musculus
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL525269
- Preferred name: CLEMATOMANDSHURICA SAPONIN B
- Molecule type: Small molecule
- Molecular weight: 1984.1
- Heavy atoms: 138
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 46
- TPSA: 704.26
- LogP: -6.57
- Rotatable bonds: 26
- Ring count: 15
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2580; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 9.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2/Cyclin A
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCOc1nc(N)nc2[nH]cnc12
- Properties:
- ChEMBL ID: CHEMBL406495
- Molecule type: Small molecule
- Molecular weight: 221.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.71
- LogP: 1.5
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49000; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: CCCOc1nc(N)nc2[nH]cnc12
- Properties:
- ChEMBL ID: CHEMBL272692
- Molecule type: Small molecule
- Molecular weight: 193.21
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.71
- LogP: 0.72
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as increase of intracellular calcium level at 100 uM after 30 mins using fura-2 AM by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3289396
- Molecule type: Small molecule
- Molecular weight: 521.28
- Heavy atoms: 31
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 252.83
- LogP: -1.4
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.2

## 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3289394
- Molecule type: Small molecule
- Molecular weight: 590.17
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 252.83
- LogP: -0.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human tPA
- Assay organism: Homo sapiens
- Target name: Tissue-type plasminogen activator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL461297
- Molecule type: Small molecule
- Molecular weight: 484.52
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.6
- LogP: 4.7
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN)CC4)cc2)CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL517263
- Molecule type: Small molecule
- Molecular weight: 456.47
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.38
- LogP: 4.09
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNC[C@@H]6CCC(=O)N6)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5395937
- Molecular weight: 758.71
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 155.6
- LogP: 5.51
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: COc1nc(-c2cccc(-c3cccc(-c4nnc(Nc5cccc(CNCCO)c5)o4)c3C)c2C)ccc1CNCCO
- Properties:
- ChEMBL ID: CHEMBL5408194
- Molecular weight: 594.72
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 137.59
- LogP: 5
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-Radioactive Assay: PI3K (p120γ) (h) is incubated in assay buffer containing 10 μM phosphatidylinositol-4, 5-bisphosphate and MgATP (concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 30 minutes at room temperature, the reaction is stopped by the addition of stop solution containing EDTA and biotinylated phosphatidylinositol-3,4,5-trisphosphate. Finally, detection buffer is added, which contains europium-labelled anti-GST monoclonal antibody, GST-tagged GRP1 PH domain and streptavidin-allophycocyanin. The plate is then read in timeresolved fluorescence mode and the homogenous time-resolved fluorescence (HTRF) signal is determined according to the formula HTRF=10000×(Em665 nm/Em620 nm).
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL5905117
- Molecular weight: 473.92
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124.75
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 255; units nM; pChEMBL 6.59; comment 451947

## Query Molecule B
- Canonical SMILES: Cc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2C2CC2)o1
- Properties:
- ChEMBL ID: CHEMBL5926448
- Molecular weight: 437.89
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124.75
- LogP: 3.89
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.41