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: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1)C(=O)CC2
- Properties:
- ChEMBL ID: CHEMBL356940
- Molecule type: Small molecule
- Molecular weight: 351.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.24
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1cc2c(cc1Sc1ccccn1)C(=O)CC2
- Properties:
- ChEMBL ID: CHEMBL35992
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 2.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Caspase-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
- Properties:
- ChEMBL ID: CHEMBL378475
- Molecule type: Small molecule
- Molecular weight: 560.54
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.63
- LogP: 2.38
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.38

## 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: Cc1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H]2CC(=O)OC2O)C1=O
- Properties:
- ChEMBL ID: CHEMBL209147
- Molecule type: Small molecule
- Molecular weight: 591.02
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.63
- LogP: 3.2
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida krusei ATCC 6582 by agar dilution method
- Assay organism: Pichia kudriavzevii
- Target name: Pichia kudriavzevii
- Target type: ORGANISM
- Target organism: Pichia kudriavzevii

## Reference Molecule A
- Canonical SMILES: Cc1c(N2C(=O)C(Cl)=C(Nc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1276319
- Molecule type: Small molecule
- Molecular weight: 408.85
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.34
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.67

## 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: Cc1c(N2C(=O)C(Cl)=C(Nc3ccc(F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1276393
- Molecule type: Small molecule
- Molecular weight: 426.84
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.34
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to EBNA1 G4-quadruplex in human H1299 cells assessed as EB virus EBNA1 expression at 10 uM incubated for 40 hrs by western blot analysis
- Assay organism: Human gammaherpesvirus 4
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[n+]1cccc2cc(/C=N/NC(=O)c3cccc(C(=O)N/N=C/c4ccc5c(ccc[n+]5CC)c4)n3)ccc21.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4460497
- Molecule type: Unknown
- Molecular weight: 785.43
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.57
- LogP: -2.46
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.08

## 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: C[n+]1ccc(/C=N/NC(=O)c2ccc3ccc4ccc(C(=O)N/N=C/c5cc[n+](C)c6ccccc56)nc4c3n2)c2ccccc21.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4441159
- Molecule type: Unknown
- Molecular weight: 858.48
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.46
- LogP: -1.73
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: HLA class I histocompatibility antigen, A alpha chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL296419
- Preferred name: ASTEMIZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 458.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.32
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL1200561
- Preferred name: DOXAZOSIN MESYLATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 166.64
- LogP: 1.22
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Saccharomyces cerevisiae ATCC 204508 up to 60 uM after 16 to 48 hrs
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@]23OC(=O)/C4=C(\O)[C@@H](C)C[C@](C)(O)C(=O)[C@@H]5[C@@H](O)[C@H]2[C@H](O)[C@@]1(C)O[C@@]453
- Properties:
- ChEMBL ID: CHEMBL4203803
- Molecule type: Small molecule
- Molecular weight: 394.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: -0.01
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.42

## 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: CC(=O)C[C@H](C)C(=O)C1=C(O)[C@@]2(C[C@@H](C)C(C)=C[C@H]2/C=C/C(=O)O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4211994
- Molecule type: Small molecule
- Molecular weight: 376.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.97
- LogP: 2.52
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum HB3 assessed as inhibition of [3H] incorporation after 48 hrs by scintillation counter
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1235
- Preferred name: DESETHYL AMODIAQUINE
- Molecule type: Small molecule
- Molecular weight: 327.82
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 57.18
- LogP: 4.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL307261
- Preferred name: ARTENIMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 284.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cs/c2=N\N=C(/C)c2cc3cc(Cl)ccc3oc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5549842
- Molecular weight: 726.16
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 174.29
- LogP: 4.56
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1180; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cs/c2=N\N=C\c2cc(=O)oc3ccc(OCC(C)C)cc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5555592
- Molecular weight: 749.8
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 15
- TPSA: 183.52
- LogP: 4.55
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibioflim activity in Pseudomonas aeruginosa PA14 after 24 hrs by general static inhibition assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Cl.Nc1nc(CCCNC(=S)Nc2ccccc2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL561623
- Molecule type: Small molecule
- Molecular weight: 311.84
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 78.76
- LogP: 2.33
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26800; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CCCCCCS(=O)(=O)NCCCc1c[nH]c(N)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL541764
- Molecule type: Small molecule
- Molecular weight: 324.88
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.87
- LogP: 1.85
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for growth inhibitory potency on murine keratinocyte cell line PE
- Assay organism: Mus musculus
- Assay cell type: PE
- Target name: PE
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](OCC)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL55100
- Molecule type: Small molecule
- Molecular weight: 444.7
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 6.75
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania martiniquensis MHOM/MQ/92/MAR promastigote incubated for 72 hrs by resazurin dye based colorimetric assay
- Assay organism: Leishmania martiniquensis
- Target name: Leishmania martiniquensis
- Target type: ORGANISM
- Target organism: Leishmania martiniquensis

## Reference Molecule A
- Canonical SMILES: CCn1c(=O)/c(=C/C=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1sc2ccc(F)cc2[n+]1C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4642489
- Molecule type: Unknown
- Molecular weight: 536.09
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 29.12
- LogP: 0.94
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 142; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccc(F)cc2[n+]1C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL584818
- Molecule type: Small molecule
- Molecular weight: 518.1
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 29.12
- LogP: 0.8
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL5401358
- Molecular weight: 466.58
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 0.98
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.47; units nM; pChEMBL 9.33

## Query Molecule B
- Canonical SMILES: CO[C@H]1C[C@@H](C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1
- Properties:
- ChEMBL ID: CHEMBL5409350
- Molecular weight: 482.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 143.14
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 9.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: A master mix minus Syk enzyme is prepared containing 1X Cell Signaling kinase buffer (25 mM Tris-HCl, pH 7.5, 5 mM beta-glycerophosphate, 2 mM dithiothreitol, 0.1 mM Na3VO4, 10 mM MgCl2), 0.5 μM Promega PTK Biotinylated peptide substrate 1, 0.01% casein, 0.01% Triton-X100, and 0.25% glycerol. A master mix plus Syk enzyme is prepared containing 1X Cell Signaling kinase buffer, 0.5 μM PTK Biotinylated peptide substrate 1, 0.01% casein, 0.01% Triton-X100, 0.25% glycerol and 0.4 ng/well Syk enzyme. Syk enzyme is purchased from Cell Signaling Technologies, expressed in baculovirus and is an N-terminally GST-tagged full length human wildtype Syk (accession number NM-00377).The Syk protein is purified in one step using glutathione-agarose. The purity of the final protein preparation is assessed by SDS-PAGE and Coomassie staining. A solution of 200 μM ATP is prepared in water and adjusted to pH 7.4 with 1N NaOH. A quantity of 1.25 μL of compounds in 5% DMSO is transferred to a 96-well ½ area Costar polystyrene plate.Compounds are tested singly and with an 11-point dose-responsive curve (starting concentration is 10-1 μM; 1:2 dilution). A quantity of 18.75 μL of master mix minus enzyme (as a negative control) and master mix plus enzyme is transferred to appropriate wells in 96-well ½ area Costar polystyrene plate. 5 μL of 200 μM ATP is added to that mixture in the 96-well ½ area Costar polystyrene plate for final ATP concentration of 40 μM.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cn2cc(-c3ccc4cn[nH]c4c3)cc(Nc3ccc(N4CCOCC4)cn3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5800776
- Molecular weight: 411.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.37
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18; comment 980887

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCn2nc(Nc3cc(-c4cnc5cc[nH]c5c4)cn4ccnc34)cc2C1
- Properties:
- ChEMBL ID: CHEMBL5885269
- Molecular weight: 448.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.21
- LogP: 2.59
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA7001/7002/7003/7004/7005/7006 up to 100 uM by Ames 2 assay
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: COc1cncc(Cc2cc(-c3ccccc3)no2)c1
- Properties:
- ChEMBL ID: CHEMBL4097298
- Molecule type: Small molecule
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.15
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## 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: Cc1cncc(Cc2cc(-c3ccccc3)no2)c1
- Properties:
- ChEMBL ID: CHEMBL4079276
- Molecule type: Small molecule
- Molecular weight: 250.3
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.92
- LogP: 3.64
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0