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: Cytotoxicity against HEK293 cells after 68 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Oc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL4216310
- Molecule type: Small molecule
- Molecular weight: 576.77
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 9.39
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL4637351
- Molecule type: Unknown
- Molecular weight: 578.79
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 9.61
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against TK-negative Herpes simplex virus 1 KOS infected in human HEL cells assessed as reduction of virus-induced cytopathogenicity
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## 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 EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: N#Cc1cn(COC(CO)CO)c2nc(N)nc(O)c12
- Properties:
- ChEMBL ID: CHEMBL68274
- Molecule type: Small molecule
- Molecular weight: 279.26
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 150.44
- LogP: -1.08
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- 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: N#Cc1cn(COCCO)c2ncnc(N)c12
- Properties:
- ChEMBL ID: CHEMBL33236
- Molecule type: Small molecule
- Molecular weight: 233.23
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.98
- LogP: -0.15
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CCK1 receptor
- Assay organism: Homo sapiens
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL249361
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 5.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25.12; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2nc(CC(C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL399915
- Molecule type: Small molecule
- Molecular weight: 467.35
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 6.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at FXR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)o1
- Properties:
- ChEMBL ID: CHEMBL4470072
- Molecule type: Unknown
- Molecular weight: 430.63
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.38
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.71

## 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: CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCc4nnc(C)o4)CC[C@H]3[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4519596
- Molecule type: Unknown
- Molecular weight: 444.66
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.38
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in water
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O/N=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL2420346
- Molecule type: Small molecule
- Molecular weight: 139.13
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 1.63
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text soluble

## Query Molecule B
- Canonical SMILES: O/N=C/c1cccs1
- Properties:
- ChEMBL ID: CHEMBL2420347
- Preferred name: 2-THIOPHENECARBOXALDEHYDE OXIME
- Molecule type: Small molecule
- Molecular weight: 127.17
- Heavy atoms: 8
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.59
- LogP: 1.56
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production incubated for 20 hrs by Griess reagent based microplate reader analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4850211
- Molecule type: Unknown
- Molecular weight: 362.42
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 2.49
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22800; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=C(/C=C/CCc1ccccc1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL240484
- Molecule type: Small molecule
- Molecular weight: 264.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 4.38
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL7702 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cc(C(F)(F)F)ccc5o3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL4281364
- Molecule type: Small molecule
- Molecular weight: 569.49
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 109.48
- LogP: 5.36
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79500; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL31929
- Preferred name: 4'-DEMETHYLEPIPODOPHYLLOTOXIN
- Molecule type: Small molecule
- Molecular weight: 400.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 103.68
- LogP: 2.11
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Pseudomonas aeruginosa PAO1 assessed as biofilm eradication at high concentration incubated for 36 hrs by crystal violet staining based assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## 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(=O)c(O)c(CNC(=O)CCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)n1C
- Properties:
- ChEMBL ID: CHEMBL5405320
- Molecular weight: 581.6
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 154.18
- LogP: 1.63
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against ET cells
- Assay cell type: ET
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(Cl)cn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL609678
- Molecule type: Small molecule
- Molecular weight: 296.71
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50100; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1c(I)cn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL612104
- Molecule type: Small molecule
- Molecular weight: 388.17
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of p16 gene expression in human T24 cells at 10 uM after 8 days by real time PCR
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: T-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cccnc2=O)C[C@@H]1O)Oc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL515534
- Molecule type: Small molecule
- Molecular weight: 501.86
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 138.21
- LogP: 2.29
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.37

## 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)(NP(=O)(OC[C@H]1O[C@@H](n2cccnc2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL447089
- Molecule type: Small molecule
- Molecular weight: 593.57
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 138.21
- LogP: 4.36
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: SRSF protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL4560241
- Preferred name: BI 0153
- Molecule type: Unknown
- Molecular weight: 430.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.14
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## 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 % Control; relation =; value 91; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4063249
- Preferred name: TP-021n
- Molecule type: Small molecule
- Molecular weight: 284.71
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.47
- LogP: 3.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 3[H]PDBu from Protein kinase C epsilon C1a domain
- Target name: Protein kinase C epsilon type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL265998
- Molecule type: Small molecule
- Molecular weight: 488.62
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.13
- LogP: 3.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.49; units nM; pChEMBL 8.35

## Query Molecule B
- Canonical SMILES: CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL27768
- Molecule type: Small molecule
- Molecular weight: 504.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.83
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neutrophil cytosol factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCNc1cc(N)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4462687
- Molecule type: Unknown
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.18
- LogP: 1.79
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 97000; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: CCOCCOc1ccc2nc(N)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4453672
- Molecule type: Unknown
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.37
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 3.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2(unknown origin)
- 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: CS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3822791
- Molecule type: Small molecule
- Molecular weight: 355.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.95
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2385; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Cc1ccc(O)cc1Nc1ccnc2ccc(C(F)(F)F)cc12
- Properties:
- ChEMBL ID: CHEMBL3822938
- Molecule type: Small molecule
- Molecular weight: 318.3
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 5.01
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sEH using (3-Phenyl-oxiranyl)-acetic acid cyano-(6-methoxy-naphthalen-2-yl)-methyl ester) as substrate incubated for 15 mins prior to substrate addition measured every min for 15 mins by fluorimetric analysis
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCNc1ncc(-c2ccncc2)c(C2CC2)n1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2158540
- Molecule type: Small molecule
- Molecular weight: 374.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.69
- LogP: 3.04
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(O)c1)OCC1c2ccccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2158537
- Molecule type: Small molecule
- Molecular weight: 331.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 4.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.26