jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Escherichia coli DNA gyrase subunit B N-terminal fragment G24 assessed as distribution of fluorescence induced by thermophoretic moment of NT-647 dye labeled protein by microscale thermophoresis method
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL2164268
- Molecule type: Small molecule
- Molecular weight: 374.45
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.21
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 51100; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL1360596
- Molecule type: Small molecule
- Molecular weight: 388.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.21
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human DU145 cells at >2 uM after 144 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(NC(=O)[C@](O)(Cc2cccs2)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3331630
- Molecule type: Small molecule
- Molecular weight: 512.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.26
- LogP: 4.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.37

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

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(NC(=O)[C@](O)(Cc2ccc(C(F)(F)F)cc2)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3330286
- Molecule type: Small molecule
- Molecular weight: 574.47
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.26
- LogP: 5.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PIM1 by ELISA
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2NC(=O)c3sc4nc(C)c(Br)c(C)c4c3N2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4551767
- Molecule type: Unknown
- Molecular weight: 434.32
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 83.48
- LogP: 4.24
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Cc1nc2sc3c(c2c(C)c1Br)NC(c1ccc(O)c(O)c1)NC3=O
- Properties:
- ChEMBL ID: CHEMBL4580240
- Molecule type: Unknown
- Molecular weight: 420.29
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 94.48
- LogP: 3.94
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Drug degradation in Aspergillus niger van Tieghem grown on sucrose-containing Czapek-Dox medium at 100 ppm after 7 days
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: CCNc1nc(NC(C)C)nc(SC)n1
- Properties:
- ChEMBL ID: CHEMBL1235774
- Preferred name: AMETRYNE
- Molecule type: Small molecule
- Molecular weight: 227.34
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.73
- LogP: 1.85
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CCSC(=O)N1C=CC=CC=C1
- Properties:
- ChEMBL ID: CHEMBL2287460
- Preferred name: S-ETHYLAZEPINE-1-CARBOTHIOATE
- Molecule type: Small molecule
- Molecular weight: 181.26
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 2.76
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.62

## 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: Inhibition of BACE-1
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CCC2(Cc1cc([N+](=O)[O-])ccc1OC)c1cn(C)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL3659643
- Molecule type: Small molecule
- Molecular weight: 408.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.44
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCC2(Cc1ccc(C(F)(F)F)cc1)c1cn(C)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL3707021
- Molecule type: Small molecule
- Molecular weight: 401.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.07
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus AUS-RBWH-MRSA-02 assessed as reduction in fungal growth at 0.01 to 30 uM incubated for 24 hrs by spectrophotometry based broth microdilution assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@@H]2[C@@H](C(C)C)CC[C@@]3(O)COC(=O)[C@@H]23)CO)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4527918
- Molecule type: Unknown
- Molecular weight: 578.66
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 176.89
- LogP: 1.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.19

## 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(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@@H]2[C@@H](C(C)C)CC[C@@](O)(COC(=O)/C(=C/[C@H]3C4=C(CC[C@@H]3C(C)C)COC4=O)CO)[C@H]2C(=O)O)CO)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4436622
- Molecule type: Unknown
- Molecular weight: 858.98
- Heavy atoms: 61
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 260.72
- LogP: 3.16
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antinociceptive activity in po dosed FVB hNav1.7 transgenic mouse model of inherited erythromelalgia harboring I848T mutation assessed as reduction in number of nociceptive aconitine injected after compound administration
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5094715
- Molecule type: Unknown
- Molecular weight: 543.49
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 5.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
- Properties:
- ChEMBL ID: CHEMBL3657855
- Molecule type: Small molecule
- Molecular weight: 462.59
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 3.98
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against Homo sapiens (human) HepG2 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccc(O)cc4)C(=O)N3c3ccccc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL2296532
- Molecule type: Small molecule
- Molecular weight: 585.67
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 133.22
- LogP: 5.24
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.2

## 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: COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccccc4C)C(=O)N3c3ccccc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL2296533
- Molecule type: Small molecule
- Molecular weight: 583.7
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.99
- LogP: 5.84
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of degradation of bacterial haloalkane dehalogenase expressed in HEK293 cells at 1 uM after 6 hrs by Western blot analysis
- Assay organism: Bacteria
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOCCOCCOCCCCCCCl)C(c1ccccc1)c1ccccc1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3814104
- Molecule type: Small molecule
- Molecular weight: 900.6
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 165.79
- LogP: 4.97
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOCCCCCCCl)C(c1ccccc1)c1ccccc1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3814181
- Molecule type: Small molecule
- Molecular weight: 812.49
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 147.33
- LogP: 4.93
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against delta opioid receptor in mouse vas deferens assay
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)SSC[C@H](NC(=O)[C@H]2NCC[C@@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL343342
- Molecule type: Protein
- Molecular weight: 586.74
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 156.86
- LogP: 1.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL423903
- Molecule type: Protein
- Molecular weight: 574.73
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 156.86
- LogP: 1.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
- Assay organism: Rattus norvegicus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1213992
- Molecule type: Protein
- Molecular weight: 594.66
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 144.99
- LogP: 3.02
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1029; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: CN(C)[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1214118
- Molecule type: Small molecule
- Molecular weight: 403.43
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.87
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human VEGFR2 using TMB as substrate by ELISA
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2c(Nc3ccccc3)sc(C(=O)N/N=C/c3ccc(O)c(O)c3)c2NC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5268406
- Molecular weight: 559.6
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 161.38
- LogP: 4.89
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1290; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)c2c(Nc3ccccc3)sc(C#N)c2NC(=O)CNc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5290309
- Molecular weight: 532.03
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 115.28
- LogP: 6.33
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5272126
- Molecular weight: 424.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 42.43
- LogP: 4.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)c2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL5268121
- Molecular weight: 381.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 66.22
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FLT3 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1cccnc1N1CCC(N)CC1
- Properties:
- ChEMBL ID: CHEMBL5571382
- Molecular weight: 458.45
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.94
- LogP: 2.71
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1
- Properties:
- ChEMBL ID: CHEMBL5573642
- Molecular weight: 474.45
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 145.17
- LogP: 2.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone-binding protein RBBP4/Histone-lysine N-methyltransferase EZH2/Polycomb protein EED/Polycomb protein SUZ12
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL5981172
- Molecular weight: 394.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.65
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.9; units nM; pChEMBL 8.41; comment 1037871

## Query Molecule B
- Canonical SMILES: O=S(=O)(C1CC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5744415
- Molecular weight: 470.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.72
- LogP: 2.39
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.54