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 sphingosine kinase 2 (unknown origin) using sphingosine as substrate at 50 uM after 30 mins relative to control in presence of [gamma32P]-ATP
- Assay organism: Homo sapiens
- Target name: Sphingosine kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(CCN2CCC(=O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3086804
- Molecule type: Small molecule
- Molecular weight: 315.5
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.8
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.58

## 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: CCCCCCCCc1ccc(CCc2ccc[n+](C)c2)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL3086787
- Molecule type: Small molecule
- Molecular weight: 437.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 2.2
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ROCK1 and ROCK2 Compound Selectivity: Dose response curves for Rho-kinase inhibition were derived from a Invitrogen Z′-LYTE Kinase Assay Kit (Invitrogen catalog number PV3793). Purified active ROCK1 and ROCK2 were obtained from Invitrogen (catalog numbers ROCK1, PV3691 and ROCK2, PV3759). The kit components include a coumarin and fluorescein labeled peptide based on myosin light chain 2 (KKRPQRRYSNVF), a proprietary protease containing development reagent and a proprietary Stop buffer used to terminate the development reaction. The inhibitory activities of compounds are measured according to the manufactures protocol. Briefly, decreasing concentrations of test compounds or the known ROCK inhibitor Y-27963, are added, from 10 uM to 2.56×10−5 uM to reaction buffer containing 50 mM HEPES pH 7.5, 10 mM MgCl2, 5 mM EGTA, and 0.05% Brij-35 and of ROCK1 at 0.18 ug/mL or ROCK2 at 0.8 ug/mL in assay dilution buffer. This mixture is overlayed into a white 96-well half area plate and the reaction is initiated with the addition of 5 uM ATP for ROCK1 or 12 uM ATP for ROCK2. The assay proceeds at room temperature for 1 hour followed by the addition of development reagent, and further incubation for 1 hour at room temperature. STOP reagent is then added and the reaction and immediately the coumarin and fluorescein emission signals are read on a Tecan Infinite M1000 fluorescence plate reader (excitation: 400 nm; emission 445 and 520 nm, respectively). By comparing the emission ratios of the test samples against control samples, percent phosphorylation values are calculated and the concentration of inhibitor that produces ½ inhibition of kinase activity (IC50) is determined using Prism.
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)COc1cccc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5841511
- Molecular weight: 360.38
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 118.81
- LogP: 2.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 180; units nM; pChEMBL 6.75; comment 1162515

## Query Molecule B
- Canonical SMILES: Cc1cnc(-c2cccc(OCC(=O)NC3CC3)c2)nc1Nc1ccc2[nH]ncc2c1
- Properties:
- ChEMBL ID: CHEMBL5850835
- Molecular weight: 414.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.82
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length human DNA-PK expressed in baculovirus expression system using p53 as substrate incubated for 1 hr in presence of ATP by ELISA
- Assay organism: Homo sapiens
- Target name: DNA-dependent protein kinase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ncc(S(=O)(=O)Nc2cc(-c3ccc4ncc5c(c4c3)C3(CCC3)C(=O)N5C)cnc2OCCCN(C)C)s1
- Properties:
- ChEMBL ID: CHEMBL5175568
- Molecular weight: 606.77
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.62
- LogP: 4.85
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.25

## 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: CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5205796
- Molecular weight: 563.6
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.73
- LogP: 4.29
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L300V
- Assay organism: Homo sapiens
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1NCCC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL3085508
- Molecule type: Protein
- Molecular weight: 1182.31
- Heavy atoms: 85
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 16
- TPSA: 474.63
- LogP: -4.74
- Rotatable bonds: 31
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL22055
- Preferred name: SUFUGOLIX
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 667.74
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.6
- LogP: 6.52
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ADP-Glo Kinase Assay: In order to measure RIPK1 activity the ADP-Glo kinase assay (Promega, Catalog #V7002) was used to measure the conversion of ATP to ADP. This enzymatic assay was performed in a 384-well white, Optiplate (Perkin Elmer, Catalog #6007299) with assay buffer consisting of 50 mM HEPES pH 7.5 (Gibco, Catalog #15630-080), 50 mM NaCl (Teknova, Catalog #S0252), 30 mM MgCl2 (Ambion, Catalog #AM9530G), 1 mM DTT (Santa Cruz Biotechnology, Catalog #sc-29089), 0.05% BSA (Sigma, Catalog #A3059-50G) and 0.02% CHAPS (Sigma, Catalog #C5070-5G). Stock solutions of the test compounds were prepared in 100% DMSO (Sigma, Catalog #D2650) and serially diluted 1:3 using 100% DMSO. Compounds were additionally diluted 1:40 in assay buffer, and 2 μL/well were transferred to the assay plate. 4 μL/well (final concentration of 5 nM) of RIPK1 protein (SignalChem, Catalog #R07-11G-05) diluted in assay buffer and added to the assay plate followed by a 10 minute preincutation at room temperature. 4 μL/well of ATP (Promega, Catalog #V7002) (final concentration of 50 μM) diluted in assay buffer were then added to the assay plate followed by a 6 hr reaction time. Final concentrations of RIPK1 and ATP refer to a 10 μL volume. Luminescence was measured using a BioTek Synergy NEO plate reader. IC50 values were calculated using a four-parameter logistic curve fit using Genedata Screener software.
- Target name: Receptor-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Br)c(=O)c(C(=O)NC2CCc3ccccc3NC2=O)nn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL6036342
- Molecular weight: 467.32
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.09
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36; units nM; pChEMBL 7.44; comment 1290243

## Query Molecule B
- Canonical SMILES: Cc1c(C#N)c(=O)c(C(=O)NC2CCc3ccccc3N(C)C2=O)nn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL6005857
- Molecular weight: 427.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 108.09
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Substance-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Mesocricetus auratus

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(Nc3ccc(Cl)cc3)nc(N3CCOCC3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL97520
- Molecule type: Small molecule
- Molecular weight: 398.85
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.58
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 820; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CC(C)N1Cc2c(Nc3ccc(Cl)cc3)nc(N3CCOCC3)nc2C1=O
- Properties:
- ChEMBL ID: CHEMBL98929
- Molecule type: Small molecule
- Molecular weight: 387.87
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.59
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human NCI-H23 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H23
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL376408
- Preferred name: ABT 737
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 813.45
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.13
- LogP: 7.88
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71160; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: C=C(c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL3895790
- Molecule type: Small molecule
- Molecular weight: 683.9
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 118.41
- LogP: 8.64
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IL-4 induced STAT6 signaling in human HepG2 cells harboring pRL-EF1alpha, pGL3-TK-7xN4 and TOPO-Stat6 plasmid assessed as luciferase activity incubated for 24 hrs by Promega reporter rene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Signal transducer and activator of transcription 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C1=C\CCC(C)(C)C(C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL5271361
- Molecular weight: 366.84
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.17
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.67

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: C/C1=C\C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL5267203
- Molecular weight: 368.81
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 2.76
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on DNA damage repair in Caulobacter vibrioides lacking uvrA expression assessed as decrease in cell survival rate upto 1 ug/ml and measured after 2 days by agar dilution method
- Assay organism: Caulobacter vibrioides
- Target name: Caulobacter vibrioides
- Target type: ORGANISM
- Target organism: Caulobacter vibrioides

## Reference Molecule A
- Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL9
- Preferred name: NORFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.89

## 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: COS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL313493
- Preferred name: METHANESULFONIC ACID METHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 110.13
- Heavy atoms: 6
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: -0.41
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vivo inhibition of monkey Gonadotropin-releasing hormone receptor
- Assay organism: Cercopithecidae
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL23830
- Molecule type: Small molecule
- Molecular weight: 520.58
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.36
- LogP: 3.89
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 610; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CCc1ccc(CN[C@@H](C)Cn2c(=O)c(-c3cccc(OC)c3F)c(C)n(Cc3c(F)cccc3F)c2=O)o1
- Properties:
- ChEMBL ID: CHEMBL22314
- Molecule type: Small molecule
- Molecular weight: 541.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.4
- LogP: 4.79
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity in human PC3 cells assessed as decrease in t-BuOOH-induced ROS elevation at 1 to 10 uM incubated for 24 hrs prior to t-BuOOH-challenge measured after 30 mins by dichlorofluorescein-based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL2037046
- Molecule type: Small molecule
- Molecular weight: 682.58
- Heavy atoms: 48
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 18
- TPSA: 284.73
- LogP: -1.11
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.1

## 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: COc1cc(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3c(OC)c2c1
- Properties:
- ChEMBL ID: CHEMBL2037055
- Molecule type: Small molecule
- Molecular weight: 626.56
- Heavy atoms: 44
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 247.43
- LogP: -2.02
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine alpha chymotrypsin using Ala-Ala-Phe-7-AMC as substrate measured for 10 mins by spectrophotometric analysis
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL325041
- Preferred name: BORTEZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 384.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1824.2; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: C=CCOc1ccc(CCC(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(OCC=C)cc3)C(=O)N[C@@H](Cc3ccccc3)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3898621
- Molecule type: Small molecule
- Molecular weight: 783.78
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 127.98
- LogP: 7.3
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PBMC assessed as reduction in cell viability at 1 to 100 ug/ml after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CC(C)C)C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4090887
- Molecule type: Small molecule
- Molecular weight: 1114.48
- Heavy atoms: 80
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 278.54
- LogP: 5.18
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.05

## 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: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)Cc1ccccc1)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4062952
- Molecule type: Small molecule
- Molecular weight: 1086.43
- Heavy atoms: 78
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 278.54
- LogP: 4.4
- Rotatable bonds: 30
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0