jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Ramos cells assessed as growth inhibition after 72 hrs by Cell Titer Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Ramos
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2[nH]oc(=O)c2Cc2c(O)ccc3cc(Br)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3233749
- Molecule type: Small molecule
- Molecular weight: 410.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.23
- LogP: 5.16
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(-c4ccccc4)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3233733
- Molecule type: Small molecule
- Molecular weight: 406.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 68.88
- LogP: 5.8
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells expressing FLT3-D835V mutant assessed as inhibition of cell proliferation measured after 72 hrs by celltiter-glo luminescent cell viability assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5089164
- Molecule type: Unknown
- Molecular weight: 432.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.86
- LogP: 3.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## 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 1.29; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5092606
- Molecule type: Unknown
- Molecular weight: 422.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.17
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3133587
- Molecule type: Small molecule
- Molecular weight: 483.08
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.19
- LogP: 5.47
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## 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: CCC(C)Sc1sc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccc(Cl)cc2)c1C#N
- Properties:
- ChEMBL ID: CHEMBL3133581
- Molecule type: Small molecule
- Molecular weight: 497.11
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.19
- LogP: 5.86
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against taxol-sensitive human DLD1 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL364447
- Preferred name: DISERMOLIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 593.8
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 159.54
- LogP: 4.3
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: C=C/C=C\[C@H](C)[C@@H]1OC(=O)CC/C=C/[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL459221
- Molecule type: Small molecule
- Molecular weight: 534.78
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.37
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: BTK Inhibition Assay: The inhibitory properties of compounds relative to BTK is determined using a black 384-well-plate format in a buffer which contains 50 mM Hepes, 10 mM NaCl, 10 mM MgCl2, 0.2 mM EDTA, 0.01% Brij35®, 1 mM DTT, and 0.1 mg/mL BSA at pH 7.3. The test compound is prepared in DMSO using 2-fold serial dilutions for 11 data points, which are added to the buffer so that each dilution contains 3% DMSO. To initiate the assay, 5 μL of 3 μM 5FAM-EEPLYWSFPAKKK-NH2 (in buffer), 5 μL of diluted test compound (3% DMSO in buffer), and 5 μL of 9 nM BTK and 150 μM ATP in buffer are combined in each well. The reaction mixtures are incubated at room temperature for 60 minutes and then quenched by adding 25 μL of 50 mM EDTA. To quantify the fluorescent-labeled substrate and product following reaction, the test plate is loaded on a Caliper LC-3000, which measures percent of conversion by microfluidic-based separation. Corresponding IC50 values are calculated by non-linear curve fitting of the compound concentrations and percent of inhibition to the standard IC50 equation and reported as pIC50, i.e., −log(IC50), where IC50 is molar concentration at 50% inhibition.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@H]1CNc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL6041381
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.77
- LogP: 1.9
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8; comment 789276

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC[C@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
- Properties:
- ChEMBL ID: CHEMBL6022804
- Molecular weight: 365.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.97
- LogP: 1.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuronal acetylcholine receptor; alpha3/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C2CC3CCC2N3)cn1
- Properties:
- ChEMBL ID: CHEMBL6623
- Preferred name: EPIBATIDINE
- Molecule type: Small molecule
- Molecular weight: 208.69
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
- Properties:
- ChEMBL ID: CHEMBL298826
- Preferred name: (-)-EPIBATIDINE
- Molecule type: Small molecule
- Molecular weight: 208.69
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: JAK2 LanthaScreen JH2-WT Binding Assay: JAK2 JH2-WT binding assay utilizes pseudo-kinase domain (JH2, amino-acids 536-812 with 3 surface mutations W659A, W777A, F794H) of human Wild Type JAK2 expressed as C-terminal His-Avi-tagged, biotinylated protein in a baculovirus expression system (BPS Bioscience, Catalog #79463). The assay was conducted in black 384-well polystyrene plates in a final reaction volume of 20 μL. JAK2 JH2-WT (0.14 nM) was incubated with compounds (100 nL serially diluted in DMSO) in the presence of 50 nM Fluorescent JAK2-JH2 Tracer (MedChem Express Catalog #HY-102055) and 0.25 nM Streptavidin-Tb cryptate (Cisbio Part #610SATLB) in assay buffer (50 mM Tris, pH=7.5, 10 mM MgCl2, 0.01% Brij-35, 0.1% BSA, 1 mM EGTA, 5% Glycerol and 5 mM DTT). Non-specific binding was accessed in the presence of 2 mM ATP. After incubation for 1 hour at 25° C., LanthaScreen signals were read on a PHERAstar FS plate reader (BMG LABTECH). Data was analyzed with IDBS XLfit and GraphPad Prism 5 software using a four parameter dose response curve to determine IC50 for each compound.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSc1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1-c1cnn(C2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL5825558
- Molecular weight: 516.63
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.93
- LogP: 4.95
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12; comment 1291282

## Query Molecule B
- Canonical SMILES: COc1c(Nc2cc(NC(=O)C3CC3)nc3ccn(C)c(=O)c23)cccc1-c1cnc(C2CCOCC2)s1
- Properties:
- ChEMBL ID: CHEMBL6041081
- Molecular weight: 531.64
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 107.37
- LogP: 5.05
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition ADP-induced (fibrinogen-mediated) platelet aggregation in human platelet-rich plasma (PRP)
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@H](CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL311572
- Molecule type: Small molecule
- Molecular weight: 330.34
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 145.37
- LogP: 0.28
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc2oc(C(=O)NCCCCCCCC(=O)O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL95583
- Molecule type: Small molecule
- Molecular weight: 345.4
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 129.41
- LogP: 2.87
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus SrtA deltaN24 mutant assessed as decrease in transpeptidation of IsdA (64 to 323 residues) incubated for 1.25 hrs in presence of NH2-Gly3 nucleophile by SDS-PAGE method
- Assay organism: Staphylococcus aureus
- Target name: Sortase A
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@H](O)c1cc(O)c2c(c1O)C(=O)C=CC2=O
- Properties:
- ChEMBL ID: CHEMBL4127840
- Molecule type: Small molecule
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 2.42
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C1C[C@H]2O[C@H](CCc3ccccc3)C3=C(C(=O)C=CC3=O)[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL4125701
- Molecule type: Small molecule
- Molecular weight: 324.33
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 1.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Atypical chemokine receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2322875
- Molecule type: Small molecule
- Molecular weight: 451.28
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.6
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.71

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2cc(F)cc(C(F)(F)F)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2013228
- Molecule type: Small molecule
- Molecular weight: 538.58
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.24
- LogP: 5.9
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of M2 polarization in mouse RAW264.7 cells assessed as up regulation of Arg1 mRNA expression at 300 nM measured after 24 hrs by qRT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4571946
- Molecule type: Unknown
- Molecular weight: 619.76
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.9
- LogP: 5.32
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## 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(Nc1n[nH]c(=O)c2ccccc12)c1cccc(C(=O)N2CCN(C(=O)C3CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4470220
- Molecule type: Unknown
- Molecular weight: 445.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.47
- LogP: 1.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human USP7 using ubiquitin-Rho110 as substrate incubated for 1 hrs
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2ccc(O)cc2)c(C2CC2)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5287182
- Molecular weight: 318.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 4.29
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56600; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4074910
- Molecule type: Small molecule
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 3.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to POPC/POPG lipid vesicles assessed as induction of membrane leakage at peptide to lipid ratio of 1:25 after 30 mins by spectroflurimetric analysis
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4094119
- Molecule type: Small molecule
- Molecular weight: 1191.48
- Heavy atoms: 84
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 434.95
- LogP: -1.99
- Rotatable bonds: 35
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.03

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4063846
- Molecule type: Small molecule
- Molecular weight: 1146.49
- Heavy atoms: 81
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 371.63
- LogP: -0.28
- Rotatable bonds: 31
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro anti-HIV-1 activity in CEM-SS cytoprotection assay; No activity.
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1cc(C)cc2c(-c3ccc4c(c3)OCO4)cc(-c3cc(-c4ccc5c(c4)OCO5)c4cc(C)cc(OC)c4c3O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL315027
- Molecule type: Small molecule
- Molecular weight: 614.65
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 95.84
- LogP: 8.5
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.2

## 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 nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cccc2c(-c3cccc(N)c3)cc(-c3cc(-c4cccc(N)c4)c4cccc(OC)c4c3O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL327996
- Molecule type: Small molecule
- Molecular weight: 528.61
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 110.96
- LogP: 7.59
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0