jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive binding affinity to Zn(II) assessed as metal chelating activity by measuring compound-Zn(II) complex formation incubated for 30 mins in the presence of CaCl2 by UV-vis spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C[C@H](O)[C@H](Nc1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c(=O)c1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5409325
- Molecular weight: 447.49
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 154.06
- LogP: 1.08
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.34

## 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: CC(C)[C@H](Nc1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c(=O)c1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5396832
- Molecular weight: 445.52
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.83
- LogP: 2.35
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: hERG Inhibition Assay: Compounds were solubilised to 100 mM in DMSO before dilution in HBPS to 300 μM. 6-Point concentration-response curves were generated using 3.16-fold serial dilutions from the top test concentration. Procedure: Electrophysiological recordings were made from a Chinese Hamster Ovary cell line stably expressing the full-length hERG potassium channel. Single cell ionic currents were measured in whole-cell patch clamp configuration at room temperature (21-23° C.) using the QPatch HTX platform (Sophion). Intracellular solution contained (mM): 120 KF, 20 KCl, 10 EGTA, 10 HEPES and was buffered to pH 7.3. The extracellular solution (HEPES-buffered physiological saline, HBPS) contained (mM): 145 NaCl, 4 KCl, 2 CaCl2, 1 MgCl2, 10 HEPES, 10 glucose, buffered to pH7.4. Cells were clamped at a holding potential of −80 mV. Cells were stepped to +20 mV for 2 s then −40 mV for 3s before returning to the holding potential. This sweep was repeated 10 times at 10 s intervals. hERG currents were measured from the tail step and referenced to the holding current.
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)cnc2ccc(OCCNC[C@H]3CN(c4ccc5c(n4)NC(=O)CO5)C(=O)O3)nc21
- Properties:
- ChEMBL ID: CHEMBL5813287
- Molecular weight: 467.44
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 149.8
- LogP: 0.05
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40000; units nM; pChEMBL 4.4; comment 1262056

## Query Molecule B
- Canonical SMILES: Cn1c(=O)cnc2cc(F)c(OCCNC[C@H]3CN(c4cnc5c(n4)NC(=O)CO5)C(=O)O3)nc21
- Properties:
- ChEMBL ID: CHEMBL5968198
- Molecular weight: 486.42
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 162.69
- LogP: -0.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at P2X7 receptor in LPS/IFNc-differentiated Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced IL-1beta release preincubated for 30 mins followed by LPS stimulation for 4 hrs using cells treated with ATP for 15 mins by ELISA
- Assay organism: Mus musculus
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOCc1cn(-c2ccc(Cl)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4162056
- Molecule type: Small molecule
- Molecular weight: 237.69
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL255787
- Molecule type: Small molecule
- Molecular weight: 474.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.66
- LogP: 3.82
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Mycobacterium bovis BCG QcrB assessed as decrease in ATP level at 0.01 to 10 uM incubated for 20 hrs by Bactiter-Glo microbial cell viability assay
- Assay organism: Mycobacterium tuberculosis variant bovis BCG
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL376488
- Preferred name: BEDAQUILINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 555.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 7.13
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.22

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3298910
- Preferred name: TELACEBEC
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 557.02
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.87
- LogP: 6.76
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells incubated for 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H]([C@H]2OC(=O)[C@@H](C)[C@H]2C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2431875
- Molecule type: Small molecule
- Molecular weight: 438.61
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 5.12
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18700; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(OC(=O)[C@H](C)[C@H]2C)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4074764
- Molecule type: Small molecule
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.44
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of class I HDAC in human A549 cells assessed as downregulation of STAT3 gene expression at 5 uM incubated for 48 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Class 1 histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5433049
- Molecular weight: 548.64
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.76
- LogP: 4.91
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.24

## 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: Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5403777
- Molecular weight: 534.66
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.69
- LogP: 5.38
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from A1 adenosine receptor (unknown origin) expressed in CHO cell membrane incubated for 60 mins at room temperature by NXT microplate scintillation counter analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL258834
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.26
- LogP: 3.12
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15.6; units nM; pChEMBL 7.81

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL259319
- Molecule type: Small molecule
- Molecular weight: 412.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.13
- LogP: 4.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPARgamma in human BMMSC cells assessed as increase in adiponectin biosynthesis in presence of pioglitazone agonist measured after 7 days by ELISA
- Assay organism: Homo sapiens
- Assay cell type: BMMSC
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c(C(=O)/C=C/c2ccnc(F)c2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL5408992
- Molecular weight: 275.24
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.4
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.53

## 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: Cc1cc(O)c(C(=O)/C=C/c2ccncc2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL5407243
- Molecular weight: 257.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.4
- LogP: 1.94
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at CFTR-deltaF508 mutant expressed in NIH3T3 cells assessed as increase in forskolin-stimulated current
- Assay cell type: NIH3T3
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccncc2)oc2c1ccc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL177991
- Molecule type: Small molecule
- Molecular weight: 273.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.1
- LogP: 4.01
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL44
- Preferred name: GENISTEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human DU-145 cells xenografted in Balb/c mouse assessed as reduction in tumor weight at 10 mg/kg,ip administration once every 2 days for 20 days
- 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#CC(C#N)=C1C=C(/C=C/c2ccc(O)c(NC(=O)CCCCCCC(=O)NO)c2)Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5557553
- Molecular weight: 498.54
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 155.47
- LogP: 4.97
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.12

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

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

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: COS
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3238295
- Molecule type: Small molecule
- Molecular weight: 370.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.79
- LogP: 2.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 426.7; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: C[C@](O)(COc1ccc(Cl)cc1Cl)C(=O)N1CCc2c(C#N)cccc21
- Properties:
- ChEMBL ID: CHEMBL3233071
- Molecule type: Small molecule
- Molecular weight: 391.25
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.56
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell proliferation of human EBC1 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: EBC-1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCOc2cnc(-c3cccc(Cn4nc(-n5ccc6ccc(F)cc65)ccc4=O)c3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3417485
- Molecule type: Small molecule
- Molecular weight: 539.62
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 81.31
- LogP: 3.46
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: O=c1ccc(-n2ccc3ccc(F)cc32)nn1CCOc1ccnc2cc(OCCCN3CCOCC3)ccc12
- Properties:
- ChEMBL ID: CHEMBL3417489
- Molecule type: Small molecule
- Molecular weight: 543.6
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 83.64
- LogP: 4.05
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cccc(Br)n4)nn3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5430032
- Molecular weight: 519.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 119.73
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 625.6; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(Br)ccn4)nn3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5431276
- Molecular weight: 519.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 119.73
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of abnormal mitosis in human A549 cells assessed as formation of misaligned chromosome at 3 to 6 uM measured after 24 hrs by DAPI staining based immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c(O)c(CCl)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL5182750
- Molecular weight: 288.69
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 2.61
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.53

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

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

## Query Molecule B
- Canonical SMILES: O=C1C=CC(=O)c2c(O)ccc(O)c21
- Properties:
- ChEMBL ID: CHEMBL274056
- Preferred name: NAPHTHAZALIN
- Molecule type: Small molecule
- Molecular weight: 190.15
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 1.03
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1