jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Brugia malayi
- Target type: ORGANISM
- Target organism: Brugia malayi

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3954611
- Molecule type: Small molecule
- Molecular weight: 346.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 106.38
- LogP: 2.86
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.37

## 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=C1C(Cl)C(c2ccc(F)cc2)N1c1ccc(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1083294
- Molecule type: Small molecule
- Molecular weight: 342.76
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.43
- LogP: 3.77
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay
- Assay organism: Homo sapiens
- Assay cell type: KYSE-520 cell line
- Target name: Tyrosine-protein phosphatase non-receptor type 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(N)CCN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445214
- Molecule type: Unknown
- Molecular weight: 352.27
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.06
- LogP: 3.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1980; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC1(CN)CCN(c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4784611
- Molecule type: Unknown
- Molecular weight: 379.92
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 119.97
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(-c2nc(O)c3ccccc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL137821
- Molecule type: Small molecule
- Molecular weight: 282.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.47
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## 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 ED50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)sc2cccc(O)c12
- Properties:
- ChEMBL ID: CHEMBL304661
- Molecule type: Small molecule
- Molecular weight: 254.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 3.63
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MONO-MAC-6 cells after overnight incubation by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MONO-MAC-6
- Target name: MONO-MAC-6
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cc(Cl)ccc1O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4218294
- Molecule type: Small molecule
- Molecular weight: 342.7
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.69
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccccc1O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4211609
- Molecule type: Small molecule
- Molecular weight: 308.26
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.69
- LogP: 3.17
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of HSP27 expression in human NCI-H460 cells at 1 uM after 24 hrs by Western blotting relative to control
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(CC[C@H](O)C[C@H](O)/C=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1928035
- Molecule type: Small molecule
- Molecular weight: 298.38
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 3.15
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## 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(/C=C/c1ccc(O)cc1)C[C@H](O)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1928034
- Molecule type: Small molecule
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.36
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of apoptosis in human K562 cells assessed as activation of caspase-3/7 after 3 hrs in presence of 5% FBS by Caspase-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4087636
- Molecule type: Small molecule
- Molecular weight: 712.68
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 94.52
- LogP: 8.83
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4082941
- Molecule type: Small molecule
- Molecular weight: 709.67
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.59
- LogP: 9.5
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 28S rRNA (cytosine(4447)-C(5))-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 366.34; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 9.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Adenosine A3 Receptor Radioligand Binding Assay: .(R)- and (S)-(4-Fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol was tested in a radioligand binding assay, according to the procedure described in Olah et al., Mol. Pharmacol. 1994, 45, 978-982 and Salvatore et al., Proc. Natl. Acad. Sci. U.S.A. 1993, 90, 10365-10369, in human recombinant CHO-K1 cells expressing the human adenosine A3 receptor. Incubations of a range of concentration of each compound were carried out in duplicates for 1 h at 25° C. in 25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.1% BSA, in the presence of 0.5 nM [125I] AB-MECA. Non-specific binding was determined in the presence of 1 uM IB-MECA.
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nc([C@H](O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL3962269
- Molecule type: Small molecule
- Molecular weight: 349.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 28.5; units nM; pChEMBL 7.54; comment 312383

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nc([C@@H](O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL3939800
- Molecule type: Small molecule
- Molecular weight: 349.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against thrombin
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL312887
- Molecule type: Small molecule
- Molecular weight: 609.8
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 152.79
- LogP: 2.52
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL316383
- Molecule type: Small molecule
- Molecular weight: 609.8
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 152.79
- LogP: 2.52
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL7301
- Preferred name: FENRETINIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 391.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 6.86
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 6900; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1
- Properties:
- ChEMBL ID: CHEMBL266659
- Molecule type: Small molecule
- Molecular weight: 412.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.43
- LogP: 6.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human NSD3 PWWP1 domain (247 to 398 residues) by SPR analysis
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase NSD3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1[nH]ncc1-c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4749457
- Molecule type: Unknown
- Molecular weight: 240.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.6
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 300000; units nM; pChEMBL 3.52

## Query Molecule B
- Canonical SMILES: Cn1cnc(-c2ccccc2)c1-c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL5265919
- Molecular weight: 235.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 3.15
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 3.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 mins measured for 45 mins by fluorometry
- Assay organism: Human immunodeficiency virus 1
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@@H]1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2030955
- Molecule type: Small molecule
- Molecular weight: 719.88
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 144.33
- LogP: 4.83
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2031102
- Molecule type: Small molecule
- Molecular weight: 733.91
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 144.33
- LogP: 5.22
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat recombinant GluR3 flip isomer expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4/AM assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL28472
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: 0.9
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL275040
- Preferred name: KAINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 213.23
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.63
- LogP: 0.33
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 SV2 cells after 72 hrs by resazurin dye-based fluorimetric analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(Oc2ncnc(Nc3ccccc3)n2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4243968
- Molecule type: Small molecule
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.93
- LogP: 4.33
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17800; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(Oc2nc(N)nc(Nc3ccc(C(F)(F)F)cc3)n2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4249036
- Molecule type: Small molecule
- Molecular weight: 389.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.95
- LogP: 4.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Vaccinia virus Copenhagen infected in human HFF cells assessed as reduction in viral replication measured after 3 days
- Assay organism: Vaccinia virus
- Assay cell type: HFF
- Target name: Vaccinia virus
- Target type: ORGANISM
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)/C(=N\NC(N)=S)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1512080
- Preferred name: METHISAZONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 234.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.72
- LogP: 0.2
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: NC(=S)N/N=C1\C(=O)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL240095
- Molecule type: Small molecule
- Molecular weight: 220.26
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 79.51
- LogP: 0.18
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.85