jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-SCH23390 from dopamine D1 receptor low binding affinity site in lamb brain striatum membranes at 25 uM
- Assay organism: Ovis aries
- Assay tissue: Striatum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC(C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)C(N)=O)C2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1673003
- Molecule type: Small molecule
- Molecular weight: 1203.45
- Heavy atoms: 86
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 312.2
- LogP: 4.44
- Rotatable bonds: 29
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1673004
- Molecule type: Small molecule
- Molecular weight: 1123.39
- Heavy atoms: 80
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 312.2
- LogP: 3.46
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Apelin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2C2CC2)n(C2CCCC2)n1)NC1CCC1
- Properties:
- ChEMBL ID: CHEMBL5199407
- Molecular weight: 531.75
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.26
- LogP: 5.58
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6.4; units nM; pChEMBL 8.19

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5028970
- Molecule type: Unknown
- Molecular weight: 551.73
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.72
- LogP: 4.72
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiepileptic activity in Mus musculus (mouse) assessed as protection against maximal electroshock-induced seizures at 300 mg/kg after 0.5 hr
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=O)Nc1ccc(Br)cc1)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL2282243
- Molecule type: Small molecule
- Molecular weight: 346.23
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.49
- LogP: 4.3
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.63

## 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: CCNC(=S)Nc1ccc(S(=O)(=O)Nc2nc3ccc(Cl)cc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL395682
- Molecule type: Small molecule
- Molecular weight: 426.98
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.12
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of radioligand [3H]osanetant at human NK3 H316W mutant expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2203703
- Molecule type: Small molecule
- Molecular weight: 613.57
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.9
- LogP: 6.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2010; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL10188
- Preferred name: TALNETANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 382.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 5.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against DENV4 TVP360 infected in human Huh7.5 cells after 72 hrs
- Assay organism: dengue virus type 4
- Target name: dengue virus type 4
- Target type: ORGANISM
- Target organism: dengue virus type 4

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCNCCNC(=O)C[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL4572441
- Molecule type: Unknown
- Molecular weight: 481.12
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 122.05
- LogP: 2.81
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCNCCNC(=O)C[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4443913
- Molecule type: Unknown
- Molecular weight: 456.67
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 100.05
- LogP: 3.41
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC3: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. HDAC3-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0% Tween-20 (Zymed 00-3005), -0.05% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC: 0.1 ug/ml HDAC3 (BPS Inc) in assay buffer 3x Substrate+3x Trpsin: 28.5 uM Substrate + 450nM Trpsin in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -802C. BPS Enzyme and Substrate amounts (per well).
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2cccnc2)cc1NC(=O)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5913418
- Molecular weight: 282.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.25
- LogP: 2.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 555; units nM; pChEMBL 6.26; comment 1256900

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Nc1cc(-c2cccs2)ccc1N
- Properties:
- ChEMBL ID: CHEMBL5779856
- Molecular weight: 261.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(Nc2nc3ccccc3c3[nH]c4ccccc4c23)cc1
- Properties:
- ChEMBL ID: CHEMBL596798
- Molecule type: Small molecule
- Molecular weight: 325.37
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.94
- LogP: 5.32
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3870; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)nc(NCCN1CCOCC1)c1c3ccccc3[nH]c21
- Properties:
- ChEMBL ID: CHEMBL605320
- Molecule type: Small molecule
- Molecular weight: 346.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.18
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding Assays: Receptor binding assays refer to a technique in which labeled receptor ligands are used to detect binding to a receptor. In competition experiments test compounds, which are not labeled, compete with the binding side of a labeled ligand. The displacement of the labeled ligand by the test compound leads to a decreased signal.Procedure:For the binding experiments 200 μL of membrane homogenate from one of the following protein amounts is used: hSSTR1 (40 μg/well); hSSTR2 (25 μg/well); hSSTR3 (1.5 μg/well); hSSTR4 (0.5 μg/well); hSSTR5 (25 μg/well). The homogenate is incubated with 0.05 nM of radioligand ([3-125I-Tyr]-Somatostatin-(1-14)) in addition to increasing concentrations of a test compound or vehicle (100% binding) in a total volume of 250 μL using a Hepes buffer (10 mM, EDTA 1 mM, MgCl2 5 mM, pH7.6, BSA 0.5%, Bacitracin 0%, DMSO 1%) for 180 min at room temperature. The incubation is terminated by filtration with ice cold NaCl 0.9% through polyethyleneimine treated (0.3%) GF/B glass fiber filters using a cell harvester. The protein-bound radioactivity is measured in a suitable reader. The non-specific binding is defined as radioactivity bound in the presence of 1 μM Somatostatin-14 during the incubation period.The analysis of the concentration-binding curves is performed by computer-assisted nonlinear least square curve fitting method using the model of one receptor binding site.
- Assay organism: Homo sapiens
- Target name: Somatostatin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccn2c(C(C)(C)NC(=O)[C@@H]3CNCCO3)ncc12
- Properties:
- ChEMBL ID: CHEMBL5786618
- Molecular weight: 302.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.66
- LogP: 0.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9630; units nM; pChEMBL 5.02; comment 876706

## Query Molecule B
- Canonical SMILES: Cn1nc(C(C)(C)NC(=O)C2CNCCCO2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL6035636
- Molecular weight: 316.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.18
- LogP: 1.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for cytotoxic activity against K562 human chronic myelogenous leukemia cell line using MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL276600
- Molecule type: Small molecule
- Molecular weight: 342.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.59

## 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

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL9652
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/duck/Tsukuba/20/2007(H8N4)) neuraminidase N4 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
- Assay organism: Influenza A virus (A/duck/Tsukuba/20/2007(H8N4))
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)OC[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3818159
- Molecule type: Small molecule
- Molecular weight: 396.38
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 179.41
- LogP: 0.13
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.01; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 9.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV2 virus infected in HEL cells assessed as inhibition of virus-induced cytopathic effect at 100 uM by MTS assay
- Assay organism: Human alphaherpesvirus 2
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CCO)Cn2ccc(=O)[nH]c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL476347
- Molecule type: Small molecule
- Molecular weight: 382.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 141.57
- LogP: -0.86
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.57

## 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: Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccc(N)cc2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL476346
- Molecule type: Small molecule
- Molecular weight: 438.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 144.56
- LogP: 0.66
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in Mus musculus Swiss albino (mouse) assessed as inhibition of carrageenan-induced edema at 100 mg/kg, po pretreated 60 min before carrageenan-challenge measured after 270 min
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)Cn2c(=O)sc3cc(C(=O)c4ccccc4)ccc32)n1
- Properties:
- ChEMBL ID: CHEMBL2261163
- Molecule type: Small molecule
- Molecular weight: 403.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.06
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Cn1c(=O)sc2cc(C(=O)c3ccccc3F)ccc21)Nc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2261167
- Molecule type: Small molecule
- Molecular weight: 407.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.06
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
- Target name: Lysine-specific demethylase 4A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(C)CCCCCCCCC(=O)N(O)CCC(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL1215588
- Molecule type: Small molecule
- Molecular weight: 366.93
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 3.56
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CN(C)CCCCCCCCCCC(=O)N(O)CCC(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL1215521
- Molecule type: Small molecule
- Molecular weight: 352.9
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 3.17
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1a harboring NS5A L31V mutant assessed as replicon RNA level measured after 3 days by real-time PCR method
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cccc(F)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3823064
- Molecule type: Small molecule
- Molecular weight: 900.02
- Heavy atoms: 66
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 188.8
- LogP: 8.26
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cc(F)ccc2OC)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3822854
- Molecule type: Small molecule
- Molecular weight: 930.05
- Heavy atoms: 68
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 198.03
- LogP: 8.26
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 9