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: Inhibition of microsomal PGES1 in human whole blood
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL29097
- Molecule type: Small molecule
- Molecular weight: 472.09
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 8.01
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O
- Properties:
- ChEMBL ID: CHEMBL3770548
- Molecule type: Small molecule
- Molecular weight: 536.8
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 8.99
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1 assessed as intraerythrocytic growth inhibition
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: O=C(OCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2087114
- Molecule type: Small molecule
- Molecular weight: 366.28
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 173.98
- LogP: 0.93
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: AP-2 complex subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 331.31; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human RT-112 cells expressing FGFR3 N540K mutant assessed as inhibition of cell growth incubated for 5 days by Cell-titer glo assay
- Assay organism: Homo sapiens
- Assay cell type: RT-112
- Target name: RT-112
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL3701238
- Preferred name: FUTIBATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 418.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.39
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73.4; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL3545376
- Preferred name: ERDAFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.33
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.01% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6xHis antibody (6xHis is disclosed as SEQ ID NO: 3) (Perkin Elmer ADO 110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
- Assay organism: Homo sapiens
- Target name: CREB-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCc2c(c(C3=CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
- Properties:
- ChEMBL ID: CHEMBL5881769
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.18
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.29; units nM; pChEMBL 8.2; comment 1138865

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C(F)F)C5)ncc34)nn2C2CCOCC2)C1
- Properties:
- ChEMBL ID: CHEMBL5870340
- Molecular weight: 495.57
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.49
- LogP: 4.45
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: MAO-GloTM Assay: Inhibition of monoamine oxidase activity was carried used using the MAO-Glo.TM. Assay Kit according to the manufacturer's suggested protocol. Briefly, 6.25 .mu.L of test compound was added to each well of a 384-well plate. Enzyme (either MAO A or B) was added (12.5 .mu.L in 2.times. buffer containing 1 .mu.g protein) and allowed to incubate for 5 minutes. Finally, 6.25 .mu.L of 4.times.MAO substrate was added to each well. Following a one hour incubation, 25 .mu.L of Luciferin detection reagent was added to each well, and incubated for 20 minutes. Luminescence was then measured on an Envision microplate reader.
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H]1CC1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3682538
- Molecule type: Small molecule
- Molecular weight: 133.19
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.5
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68; comment 291676

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccccc1O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL199600
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.92
- LogP: 1.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Cyclin-dependent kinase 16
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL482967
- Preferred name: CYC-116
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 368.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 89.19
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3714; units nM; pChEMBL 5.43; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL296468
- Preferred name: BMS-387032
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 380.54
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.05
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-OV-3 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N(CCOc1ccc2c3c(oc2c1)C(=O)c1ccccc1C3=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL242557
- Molecule type: Small molecule
- Molecular weight: 391.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.75
- LogP: 4.71
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3550; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CC(CN(C)C)Oc1ccc2c3c(oc2c1)C(=O)c1ccccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL396473
- Molecule type: Small molecule
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.75
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
- Assay organism: Escherichia coli
- Target name: DNA gyrase
- Target type: PROTEIN COMPLEX
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL175336
- Preferred name: Alizarin Red S
- Molecule type: Small molecule
- Molecular weight: 342.26
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.8
- LogP: -2.22
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## 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 55590; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: O=c1c(O)cccc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL66953
- Preferred name: PURPUROGALLIN
- Molecule type: Small molecule
- Molecular weight: 220.18
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 1.02
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC-3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- 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: CN1CCN(c2ccc(NC(=N)c3cc4cnn(C)c4cn3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4875480
- Molecule type: Unknown
- Molecular weight: 349.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.07
- LogP: 2.16
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32300; units nM; pChEMBL 4.49

## Query Molecule B
- Canonical SMILES: N=C(Nc1ccccc1)c1cc2c(-c3ccccc3)n[nH]c2c(NC2CCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL4858165
- Molecule type: Unknown
- Molecular weight: 410.53
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 89.48
- LogP: 5.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
- Assay organism: Homo sapiens
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
- Properties:
- ChEMBL ID: CHEMBL594828
- Molecule type: Small molecule
- Molecular weight: 419.84
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 74.53
- LogP: 2.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9.5; units nM; pChEMBL 8.02

## Query Molecule B
- Canonical SMILES: COCc1nnc(N2CC(Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1
- Properties:
- ChEMBL ID: CHEMBL589128
- Molecule type: Small molecule
- Molecular weight: 399.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 74.53
- LogP: 2.53
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human WI-26 AV4 cells assessed as reduction in cell viability measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WI26VA4
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
- Properties:
- ChEMBL ID: CHEMBL4876101
- Molecule type: Unknown
- Molecular weight: 294.12
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.37
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14350; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL4851758
- Molecule type: Unknown
- Molecular weight: 259.67
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.37
- LogP: 1.09
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: NS
- Label type: binary
- Binary semantics: activity
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL2112960
- Molecule type: Small molecule
- Molecular weight: 419.61
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 5.59
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## 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 NS; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL22650
- Molecule type: Small molecule
- Molecular weight: 405.59
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 5.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against LPS induced mouse RAW264.7 cells at 50 uM measured after 24 hrs
- 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: O=C1/C(=C/c2ccc(O)cc2)CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1965529
- Molecule type: Small molecule
- Molecular weight: 250.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.6
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## 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: O=C1/C(=C/c2ccc(O)cc2)Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4160838
- Molecule type: Small molecule
- Molecular weight: 236.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0