jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant SIRT1 at 60 uM
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cccc([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)oc1=O
- Properties:
- ChEMBL ID: CHEMBL448200
- Molecule type: Small molecule
- Molecular weight: 345.31
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 90.42
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## 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: O=C(c1cccc(F)c1)c1cc2c(ccc3ccccc32)oc1=O
- Properties:
- ChEMBL ID: CHEMBL524137
- Molecule type: Small molecule
- Molecular weight: 318.3
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.32
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells
- Assay cell type: HEK293
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)c2cccc(NC(=N)N)c2)ccc1OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL290028
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 146.76
- LogP: 1.72
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.3; units nM; pChEMBL 8.37

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/C(=O)O)cc(C)c1NC(=O)c1cccc(NC(=N)N)c1
- Properties:
- ChEMBL ID: CHEMBL444303
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 128.3
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells cultured as 3D spheroids assessed as inhibition of spheroid formation measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccc3c(c12)[C@H](C)[C@@H]1[C@@H](OC[C@@H]2[C@H]1C[C@H]1c4c(c5ccccc5n4C)C[C@@H]2N1C)O3
- Properties:
- ChEMBL ID: CHEMBL4873199
- Molecule type: Unknown
- Molecular weight: 644.86
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.03
- LogP: 6.23
- Rotatable bonds: 1
- Ring count: 12
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: C/C=C1/CN2CC[C@]34c5cc([C@@H](C)[C@H]6[C@@H]7C[C@H]8c9c(c%10ccccc%10n9C)C[C@@H]([C@@H]7CO[C@@H]6O)N8C)c(OC)cc5N(C)[C@H]3[C@@H]2C[C@@H]1C4C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4846423
- Molecule type: Unknown
- Molecular weight: 706.93
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 79.64
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Fyn
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL3823212
- Molecule type: Small molecule
- Molecular weight: 379.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.1
- LogP: 2.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 311; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL306380
- Molecule type: Small molecule
- Molecular weight: 281.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 3.14
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 assessed as cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]12Oc3c(c(O)cc4c3[C@@H]3C=C[C@]5(C4)C(=C(O)c4c(O)cc(C)cc4[C@@H]5O)C3=O)C(=O)C1=C(O)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2333570
- Preferred name: XANTHOQUINODIN B5
- Molecule type: Small molecule
- Molecular weight: 574.54
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 191.05
- LogP: 2.64
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38170; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: COC(=O)[C@]12Oc3cc4c(c(O)c3C(=O)C1=C(O)CC[C@@H]2O)[C@@H]1C=C[C@@]2(C4)C(=O)c3cc(C)cc(O)c3C(O)=C2C1=O
- Properties:
- ChEMBL ID: CHEMBL2333572
- Preferred name: XANTHOQUINODIN A2
- Molecule type: Small molecule
- Molecular weight: 572.52
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 187.89
- LogP: 2.79
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged human Axl (464 to 885 end residues) cytoplasmic domain expressed in baculovirus expression system using HS1 peptide as substrate after 40 mins in presence of ATP by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4102842
- Molecule type: Small molecule
- Molecular weight: 450.93
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 107.01
- LogP: 3.66
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: Cc1nc(-n2nc(Nc3ccc(N4CCN(C5CC6CCC5C6)CC4)cc3)nc2N)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4083641
- Molecule type: Small molecule
- Molecular weight: 495.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 101.02
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant thrombin expressed in HEK293 cells using S-2238 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
- Properties:
- ChEMBL ID: CHEMBL512351
- Preferred name: BETRIXABAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 451.91
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.41
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(Cl)cn2)c1
- Properties:
- ChEMBL ID: CHEMBL4441346
- Molecule type: Unknown
- Molecular weight: 457.94
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.45
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against LPS-stimulated mouse peritoneal macrophage assessed as reduction in IL-6 level at 60 uM preincubated for 24 hrs followed by LPS addition and measured after 4 hrs by ELISA method
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage
- Target name: Peritoneal macrophage
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC1=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5567058
- Molecular weight: 1290.39
- Heavy atoms: 91
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 558.64
- LogP: -4.86
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.04

## 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[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5561577
- Molecular weight: 1030.06
- Heavy atoms: 72
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 16
- TPSA: 500.44
- LogP: -6.11
- Rotatable bonds: 17
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U-266 cells assessed as inhibition of cell proliferation incubated for 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: U-266
- Target name: U-266
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL3693786
- Preferred name: CITARINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.96
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.79
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(COc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5410802
- Molecular weight: 391.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 145.67
- LogP: 0.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1089752
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.86
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.1; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CN(CCCN1c2ccccc2Sc2ccccc21)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3360558
- Molecule type: Small molecule
- Molecular weight: 360.53
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 5.81
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in BrdU pulse-labelled human MCF7 cells assessed as decrease in cells at S phase at 8 to 250 nM after 24 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(N)CO)nc12
- Properties:
- ChEMBL ID: CHEMBL3775608
- Molecule type: Small molecule
- Molecular weight: 432.53
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 137.66
- LogP: 2.88
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## 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(O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL3774632
- Molecule type: Small molecule
- Molecular weight: 417.52
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 111.64
- LogP: 3.94
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity against Human Serine Protease Thrombin
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])ccc3O)nc2c1
- Properties:
- ChEMBL ID: CHEMBL92250
- Molecule type: Small molecule
- Molecular weight: 297.27
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 141.92
- LogP: 2.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 34000; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(Br)c3O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL330234
- Molecule type: Small molecule
- Molecular weight: 409.08
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 2
- TPSA: 85.89
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at recombinant iGluR2 receptor expressed in Xenopus laevis oocytes using holding potential of -15 to -20 mV by TEVC electrophysiology
- Assay cell type: Oocyte
- Target name: Glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL575060
- Preferred name: GLUTAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 147.13
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.74
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14000; units nM; pChEMBL 4.85
- type EC50; relation =; value 13803.84; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: NC(Cc1nonc1O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1094129
- Preferred name: 2-AMINO-3-(4-HYDROXY-1,2,5-OXADIAZOL-3-YL)PROPIONIC ACID (STRUCTURAL MIX)
- Molecule type: Small molecule
- Molecular weight: 173.13
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.47
- LogP: -1.27
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein cereblon/Focal adhesion kinase 1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL43452
- Preferred name: POMALIDOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 273.25
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.57
- LogP: -0.33
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.54

## 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: CN(c1ncccc1CNc1nc(Nc2ccc(NC(=O)c3cn(CCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4777672
- Molecule type: Unknown
- Molecular weight: 949.93
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 273.96
- LogP: 3.03
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.06

## 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: Inhibitory concentration against [Ca2+] mobilization
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1c2ccccc2c2cc(-c3nc(C)c(-c4ccccn4)[nH]3)ccc21
- Properties:
- ChEMBL ID: CHEMBL300543
- Molecule type: Small molecule
- Molecular weight: 352.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.5
- LogP: 5.57
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 967; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CCn1c(=O)c2ccc(NC(=O)Cc3ccncc3)cc2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL304896
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.99
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.43