jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against herpes simplex virus type 1 (HSV-1) F strain
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: CC(C)OP(=O)(COCCn1ccc(O)cc1=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL67953
- Molecule type: Small molecule
- Molecular weight: 333.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.99
- LogP: 2.57
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.55

## 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 EC50; units ug.mL-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)OP(=O)(COCCn1cnc2c(Cl)nc(N)nc21)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL553565
- Molecule type: Small molecule
- Molecular weight: 391.8
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.38
- LogP: 3.08
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)CCCOc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL1928203
- Molecule type: Small molecule
- Molecular weight: 456.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 75.2
- LogP: 3.79
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6140; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: N=C(N)NCCCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL1928205
- Molecule type: Small molecule
- Molecular weight: 483.57
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 136.66
- LogP: 3.13
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against stem cell-derived neurons (unknown origin) at 20 uM after 22 hrs
- Assay organism: Not specified
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(CC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2)NO
- Properties:
- ChEMBL ID: CHEMBL2336715
- Molecule type: Small molecule
- Molecular weight: 364.28
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.62

## 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: COc1ccc(C23CC4CC(CC(CC(=O)NO)(C4)C2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2336713
- Molecule type: Small molecule
- Molecular weight: 315.41
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TREX1 exonuclease activity using labeled DNA oligonucleotide as substrate incubated for 30 mins and measured after 45 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@@H]1C[C@H]2C(=O)N([C@H](CCC(=O)O)C(=O)NCc3ccc(C(F)(F)F)cc3)CCC(CCc3ccccc3)N2C1
- Properties:
- ChEMBL ID: CHEMBL5076209
- Molecule type: Unknown
- Molecular weight: 560.62
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.97
- LogP: 3.19
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N(C)C)C[C@H]2C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL5072358
- Molecule type: Unknown
- Molecular weight: 610.07
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.89
- LogP: 5.68
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader in presence of 0.1 mM dithiothreitol
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL343448
- Preferred name: ROMIDEPSIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 540.71
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.7
- LogP: 1.43
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- 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; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3310510
- Molecule type: Protein
- Molecular weight: 512.74
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.61
- LogP: 2.62
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant against human recombinant Monoamine oxidase-B
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN(C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL673
- Preferred name: PARGYLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 159.23
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: C(/C=C/c1ccccc1)=C\c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL198810
- Molecule type: Small molecule
- Molecular weight: 206.29
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 4.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in DFMO treated L1210 cell lines
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCNCc1c2ccccc2cc2ccccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL555288
- Molecule type: Small molecule
- Molecular weight: 299.84
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21900; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: Cl.NCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
- Properties:
- ChEMBL ID: CHEMBL542751
- Molecule type: Small molecule
- Molecular weight: 410.01
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 50.08
- LogP: 5.2
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV-1
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4069597
- Preferred name: PRITELIVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 402.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.25
- LogP: 2.37
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: Cc1nc(N(C)C(=O)Cc2ccc(-c3cc(F)ccc3F)cc2)sc1S(C)(=N)=O
- Properties:
- ChEMBL ID: CHEMBL5590647
- Molecular weight: 435.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.12
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescence Intensity Assay (500 NAD): Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Echo 55× from a DMSO solution. For the chosen highest assay concentration of 100 μM, 150 nl of compound solution are transferred from a 10 mM DMSO compound stock solution. A series of 11 concentrations (10 1:5 steps) is transferred for each compound.DMSO is added such that every well has a total of 150 nl compound solution.The assay has been performed at two different NAD/3-PG ratios (final assay concentrations):3-PGPHGDH_500_NAD/3-PG: 500 μM NAD/500 μM 3-PG5 μl of PHGDH protein (final assay concentration 100 ng/ml) in assay buffer (125 mM Tris-HCl, pH 7.5; 56.25 mM Hydrazine sulfate pH 9; 2.5 mM EDTA; assay specific NAD concentration; 0.01% Tween20) are added to the 150 nl of compounds.10 μl of a mix containing assay specific 3-PG concentration, Resazurin (25 μM final assay concentration) and Diaphorase (35 μg/ml final assay concentration) are added. Plates are kept at room temperature. After 240 minutes incubation time the fluorescence signal is measured in a PerkinElmer Envision HTS Multilabel Reader with an excitation wavelength at 530-560 nm and an emission wavelength at 590 nm.
- Target name: D-3-phosphoglycerate dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=O)OC4CCOCC4)cc3)n2C)c(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4555768
- Molecule type: Unknown
- Molecular weight: 567.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.85
- LogP: 4.09
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 191; units nM; pChEMBL 6.72; comment 1160735

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC4CCOCC4)cc3)n2C)c(F)c1F
- Properties:
- ChEMBL ID: CHEMBL4567743
- Molecule type: Unknown
- Molecular weight: 550.58
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.93
- LogP: 2.72
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of NFkB2 gene expression in human MCF7 cells at 3 uM incubated for 24 hrs by whole transcriptome analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- 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

## 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)Nc1c(-c2cccc(C(=O)Nc3ccc(F)cc3N)c2)nc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL4854201
- Molecule type: Unknown
- Molecular weight: 417.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.45
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus ATCC 29213 at 100 ug/mL by agar dilution assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC
- Properties:
- ChEMBL ID: CHEMBL491366
- Preferred name: CHRYSOSPLENOL D
- Molecule type: Small molecule
- Molecular weight: 360.32
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 118.59
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: 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: COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O
- Properties:
- ChEMBL ID: CHEMBL452767
- Preferred name: CASTICIN
- Molecule type: Small molecule
- Molecular weight: 374.35
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 107.59
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Activity Assay: Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 15% DMSO. The initial starting concentration for the serial dilutions of each compound was 1 μM. Control samples lacking compound, EZH2 enzyme or various reaction components also were prepared and processed in parallel with compound test samples. SAH (S-(5-adenosyl)-L-homocysteine) was used as a positive control for assay validation.An aliquot of each serial dilution of test compound was added to deep 384 well plate using Acoustic Technology instrument (Echo 550, LabCyte) containing reaction buffer (50 mM Tris-HCl (pH 8)), 0.01% Brij35, 1 mM EDTA, 1 mM DTT, 1 mM PMSF and 1% DMSO), 10 nM purified PRC2 complex and 0.05 mg/ml core histone H3 in a 5 μl volume. The reaction was mixed gently and then pre-incubated for 20 min at 30° C. The enzymatic reaction was initiated by adding 1 uM S-Adenosyl-L-[methyl-3H]methionine and incubated for 1 hr at 30° C. After 1 hr, the reaction product was detected using a filter binding method and the amount of tritiated H3 core histone was quantitated using a scintillation counter.
- Target name: Histone-binding protein RBBP4/Histone-lysine N-methyltransferase EZH2/Polycomb protein EED/Polycomb protein SUZ12/Zinc finger protein AEBP2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5982268
- Molecular weight: 517.46
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 109.38
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52; comment 1129025
- type IC50; relation =; value 300; units nM; pChEMBL 6.52; comment 1129358

## Query Molecule B
- Canonical SMILES: N#Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)ccn1
- Properties:
- ChEMBL ID: CHEMBL5877993
- Molecular weight: 411.4
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.92
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as decrease in beta sheet and random structure conformation at 10 uM after 12 hrs by CD spectroscopic method
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CCN(c3nc(Cl)nc(Nc4cccc(C(F)(F)F)c4)n3)CC2)n2ncnc2n1
- Properties:
- ChEMBL ID: CHEMBL4176742
- Molecule type: Small molecule
- Molecular weight: 490.88
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 100.26
- LogP: 3.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- 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: COc1ccc(Nc2nc(Cl)nc(N3CCN(c4cc(C)nc5ncnn45)CC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4172159
- Molecule type: Small molecule
- Molecular weight: 452.91
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 109.49
- LogP: 2.35
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human full length carbonic anhydrase 5A by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 5A, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 63; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL17
- Preferred name: DICHLORPHENAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.16
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 120.32
- LogP: 0.29
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.09