jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of electric stimulated dog right cardioaccelerator nerve
- Assay organism: Canis lupus familiaris
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Br.CCCNC(C)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3245837
- Molecule type: Small molecule
- Molecular weight: 290.2
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C(C)Cc1ccc(OC)c(OC)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3245825
- Molecule type: Small molecule
- Molecular weight: 315.88
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: KM3/BTZ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL4456886
- Molecule type: Unknown
- Molecular weight: 650.63
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 131.78
- LogP: 5.66
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.16

## 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: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(CNC(=O)CCOCCN2CCN(c3ncccc3-c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3904094
- Molecule type: Small molecule
- Molecular weight: 469.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.49
- LogP: 3.47
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 595; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: COCOc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3985152
- Molecule type: Small molecule
- Molecular weight: 501.67
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.04
- LogP: 5.34
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cerebellar granule neurone
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCC12CC3CC(N)(C1)CC(CCCO[N+](=O)[O-])(C3)C2
- Properties:
- ChEMBL ID: CHEMBL4294966
- Molecule type: Small molecule
- Molecular weight: 282.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.39
- LogP: 3.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## 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: NC12CC3CC(CCCO[N+](=O)[O-])(C1)CC(CCCO[N+](=O)[O-])(C3)C2
- Properties:
- ChEMBL ID: CHEMBL4277137
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 130.76
- LogP: 2.63
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: LANCE LSD1/KDM1A demethylase assay 10 μL of 1 nM LSD-1 enzyme (ENZO BML-SE544-0050) in the assay buffer (50 mM Tris, pH 7.5, 0.01% Tween-20, 25 mM NaCl, 5 mM DTT) were preincubated for 1 hour at 25° C. with 0.8 μL compound/DMSO dotted in black 384 well polystyrene plates. Reactions were started by addition of 10 μL of assay buffer containing 0.4 μM Biotin-labeled Histone H3 peptide substrate: ART-K(Me1)-QTARKSTGGKAPRKQLA-GGK (Biotin) SEQ ID NO:1 (AnaSpec 64355) and incubated for 1 hour at 25° C. Reactions were stopped by addition of 10 μL 1×LANCE Detection Buffer (PerkinElmer CR97-100) supplemented with 1.5 nM Eu-anti-unmodified H3K4 Antibody (PerkinElmer TRF0404), and 225 nM LANCE Ultra Streptavidin (PerkinElmer TRF102) along with 0.9 mM Tranylcypromine-HCl (Millipore 616431). After stopping the reactions plates were incubated for 30 minutes and read on a PHERAstar FS plate reader (BMG Labtech).
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)oc2cc(-c3c(-c4ccc(C#N)cc4)nc(OC[C@@H]4CCCN(CC(C)(C)O)C4)n4ccnc34)ccc21
- Properties:
- ChEMBL ID: CHEMBL6003244
- Molecular weight: 552.64
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 121.82
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 275; units nM; pChEMBL 6.56; comment 1188124

## Query Molecule B
- Canonical SMILES: CN1CC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3ccc(N(C)C)nc3)c3nccn23)C1
- Properties:
- ChEMBL ID: CHEMBL5759660
- Molecular weight: 453.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.58
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
- Assay organism: Equus caballus
- Assay tissue: Serum
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC[N+](C)(C)C.[I-]
- Properties:
- ChEMBL ID: CHEMBL5422704
- Molecular weight: 680.63
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.76
- LogP: 1.42
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.18

## 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 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5401010
- Molecular weight: 509.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: -0.65
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell death in human HL60 cells at 1 to 1.5 uM after 24 hrs in presence of antioxidant vitamin E by trypan blue assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc([As]2SCCCS2)cc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL4162380
- Molecule type: Small molecule
- Molecular weight: 393.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 3.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.79

## 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: Oc1ccccc1/C=N/c1ccc([As]2SCCCS2)cc1
- Properties:
- ChEMBL ID: CHEMBL4176434
- Molecule type: Small molecule
- Molecular weight: 377.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 32.59
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human cervical cancer cells
- Assay organism: Homo sapiens
- Assay cell type: Cancer cell lines
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@](F)(CO)[C@@H](F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3343881
- Molecule type: Small molecule
- Molecular weight: 287.23
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.71
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@](F)(CO)[C@H](F)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3343878
- Molecule type: Small molecule
- Molecular weight: 287.23
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.71
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in pH 1.2 buffer at 37 degC after 72 hrs
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2CCOCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL484
- Preferred name: ADEFOVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 273.19
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.38
- LogP: -0.44
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## 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: Nc1ncnc2c1ncn2CCOC[PH](=O)O
- Properties:
- ChEMBL ID: CHEMBL218256
- Molecule type: Small molecule
- Molecular weight: 257.19
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.15
- LogP: -0.15
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 4 days by microplate assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2[nH]c3ccc(C(C)C)cc3c2C=C(C#N)C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL394094
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.6
- LogP: 5.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CCCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C=C(C#N)C#N)c2c1
- Properties:
- ChEMBL ID: CHEMBL279402
- Molecule type: Small molecule
- Molecular weight: 369.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.6
- LogP: 6.01
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant FLAG-tagged HDAC2 expressed in Sf9 cells incubated for 30 mins by Fluor De Lys assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
- Properties:
- ChEMBL ID: CHEMBL4873493
- Molecule type: Unknown
- Molecular weight: 546.71
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.56
- LogP: 6.11
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
- Properties:
- ChEMBL ID: CHEMBL4862556
- Molecule type: Unknown
- Molecular weight: 532.69
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.56
- LogP: 5.72
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cell division protein FtsZ
- Target type: SINGLE PROTEIN
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: NC(=O)c1c(F)ccc(OCCNc2ccc([N+](=O)[O-])c3nonc23)c1F
- Properties:
- ChEMBL ID: CHEMBL5084076
- Molecule type: Unknown
- Molecular weight: 379.28
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 146.41
- LogP: 2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.36

## 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: C[n+]1cc(-c2ccccc2)c(/C=C/c2ccc(C(C)(C)C)cc2)cc1-c1ccc(C(C)(C)C)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL5573287
- Molecular weight: 587.59
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 5.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in BALB/c mouse assessed as effect on lung at 400 mg/kg, po measured on day 14 by H and E staining based assay
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2F)cc1F
- Properties:
- ChEMBL ID: CHEMBL5079947
- Molecule type: Unknown
- Molecular weight: 487.36
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.45
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## 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: C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
- Properties:
- ChEMBL ID: CHEMBL5076703
- Molecule type: Unknown
- Molecular weight: 503.81
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.45
- LogP: 5.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate assessed as salicylate production by fluorescence spectrometry
- Assay organism: Yersinia enterocolitica
- Target name: Salicylate synthetase, Irp9
- Target type: SINGLE PROTEIN
- Target organism: Yersinia enterocolitica

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(S(=O)(=O)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL3343824
- Molecule type: Small molecule
- Molecular weight: 430.26
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 247.16
- LogP: 1.56
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## 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 80000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: COC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)sc2c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3343825
- Molecule type: Small molecule
- Molecular weight: 316.2
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 152.02
- LogP: 1.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to goat brain tubulin pre-incubated for 30 mins with 5-(Quinolin-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-amine before compound exposure for 30 mins by fluorescence based assay
- Assay organism: Ovis aries
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL61
- Preferred name: PODOFILOX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.68
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## 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: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1