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 hormone-dependent human MCF7 cells after 24 hrs by luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1OC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL1957926
- Molecule type: Small molecule
- Molecular weight: 665.83
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 132.06
- LogP: 5.73
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL408
- Preferred name: TROGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.86
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of guinea pig recombinant PLRP2 expressed in Aspergillus oryzae at 200 molar excess compound concentration pre-incubated for 2 hrs with enzyme before substrate addition by pH-stat technique
- Assay organism: Cavia porcellus
- Target name: Pancreatic lipase-related protein 2
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CO[P@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1
- Properties:
- ChEMBL ID: CHEMBL2179375
- Molecule type: Small molecule
- Molecular weight: 232.17
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 1.69
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.51

## 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: COC(=O)C1=C(C)OP(=O)(OC)CCC1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2179376
- Molecule type: Small molecule
- Molecular weight: 310.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 3.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
- Assay organism: Homo sapiens
- Target name: DNA repair nuclease/redox regulator APEX1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCNC(=O)C/C=C/[C@@H]2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4438346
- Molecule type: Unknown
- Molecular weight: 601.73
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 142.16
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33200; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCCOC(=O)C/C=C/[C@@H]2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4552083
- Molecule type: Unknown
- Molecular weight: 616.74
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 139.36
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human RPMI-8226 cells assessed as inhibition of cell proliferation incubated for 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL5218752
- Molecular weight: 292.72
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12900; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c(O)ccc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL5218462
- Molecular weight: 274.27
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.13
- LogP: 1.97
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against influenza A virus duck/Guangdong/674/2014(H5N6) infected in chicken embryo fibroblasts assessed as effect on embryo survival at 0.16 mmol/L preincubated with virus for 1 hr followed by viral infection measured after 72 days
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4161045
- Molecule type: Small molecule
- Molecular weight: 383.49
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 130.75
- LogP: 0.95
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.47

## 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: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL674
- Preferred name: OSELTAMIVIR CARBOXYLATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 284.36
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 0.81
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Neisseria meningitidis Mip NEIS0004 assessed as remaining activity using Suc-ALPF-pNA substrate measured at 400 nM by protease coupled assay relative to control
- Assay organism: Neisseria meningitidis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5398143
- Molecular weight: 506.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.78
- LogP: 3.11
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.39

## 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](OC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)C(=O)NCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL5425538
- Molecular weight: 487.62
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.67
- LogP: 3.04
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine brain PI-PLCgamma1
- Assay organism: Bos taurus
- Target name: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCCC/C=C\CCCCCCCc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL470263
- Molecule type: Small molecule
- Molecular weight: 302.5
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 6.8
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12910; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL63354
- Preferred name: AMENTOFLAVONE
- Molecule type: Small molecule
- Molecular weight: 538.46
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 181.8
- LogP: 5.13
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction. Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 μM. A reference compound was included on each assay plate in order to validate that plate; on one plate of every assay run, two additional reference compounds were included. The final buffer conditions were as follows: 60 mM Hepes, pH 7, 0.05% BSA, 2 mM DTT. Incubations were carried out at RT (22° C.) for 2 h for Pim-1, 1 hour and 30 min for Pim-3, and 45 min for Pim-2. The reaction was stopped by the addition of 3 mM EDTA, and fluorescence was measured by an HTRF® Rubystar microplate reader.
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc3ccc(F)c(-c4cc5c([nH]4)CCNC5=O)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL3895191
- Molecule type: Small molecule
- Molecular weight: 361.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.6
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92; units nM; pChEMBL 7.04; comment 416283

## Query Molecule B
- Canonical SMILES: Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1CCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL3952715
- Molecule type: Small molecule
- Molecular weight: 390.45
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 111.8
- LogP: 1.91
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of neuritogenic activity in rat PC12 cells assessed as appearance of long multipolar and bipolar neurite outgrowths at 30 uM after 48 hrs by phase contrast microscopy
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)CCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL592173
- Preferred name: GENTISIDE B
- Molecule type: Small molecule
- Molecular weight: 476.74
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 9.32
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)CCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL592172
- Preferred name: GENTISIDE A
- Molecule type: Small molecule
- Molecular weight: 462.72
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 8.93
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for reversal inhibition of 20S-proteasome
- Target name: Proteasome
- Target type: SUBCELLULAR

## Reference Molecule A
- Canonical SMILES: CC[C@H](NC(=O)[C@H](CC1CCCCC1)N1CC[C@](NS(=O)(=O)c2cccc(C)c2)(C(C)C)C1=O)B(O)O
- Properties:
- ChEMBL ID: CHEMBL185373
- Molecule type: Small molecule
- Molecular weight: 535.52
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 136.04
- LogP: 2.15
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)[C@H](C)N1CC[C@](NC(=O)OCc2ccccc2)(C(C)C)C1=O)B(O)O
- Properties:
- ChEMBL ID: CHEMBL183427
- Molecule type: Small molecule
- Molecular weight: 433.31
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 128.2
- LogP: 0.84
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida tropicalis IP 209.73 at 1 uM
- Assay organism: Candida tropicalis
- Target name: Candida tropicalis
- Target type: ORGANISM
- Target organism: Candida tropicalis

## Reference Molecule A
- Canonical SMILES: COC(c1ccc(O)cc1)C1(OC)C(=O)/C(=C2/C(=O)C(OC)(C(OC)c3ccc(O)cc3)c3[nH]c4ccccc4c32)c2c1[nH]c1ccccc21
- Properties:
- ChEMBL ID: CHEMBL455596
- Preferred name: TETRAMETHOXYSCYTONEMIN
- Molecule type: Small molecule
- Molecular weight: 670.72
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 143.1
- LogP: 6.6
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.13

## 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: COC(c1ccc(O)cc1)C1(OC)C(=O)/C(=C2/C(=O)/C(=C/c3ccc(O)cc3)c3[nH]c4ccccc4c32)c2c1[nH]c1ccccc21
- Properties:
- ChEMBL ID: CHEMBL455236
- Preferred name: DIMETHOXYSCYTONEMIN
- Molecule type: Small molecule
- Molecular weight: 608.65
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.64
- LogP: 6.91
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was determined against prostanoid EP1 receptor
- Target name: Prostaglandin E2 receptor EP1 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL280223
- Molecule type: Small molecule
- Molecular weight: 385.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.84
- LogP: 3.66
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)N1C/C=C/CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL413509
- Molecule type: Small molecule
- Molecular weight: 353.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.07
- LogP: 2.26
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux up to 10 uM incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-293
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc2oc(CC)cc2c1[C@@H]1C[C@H]1CN.Cl
- Properties:
- ChEMBL ID: CHEMBL4745976
- Molecule type: Unknown
- Molecular weight: 309.84
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.39
- LogP: 4.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.87

## 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: C=CCOc1ccc2oc(CC)cc2c1[C@@H]1C[C@H]1CN.Cl
- Properties:
- ChEMBL ID: CHEMBL4760851
- Molecule type: Unknown
- Molecular weight: 307.82
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.39
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal FLAG-tagged full-length mouse MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
- Assay organism: Mus musculus
- Assay cell type: FreeStyle 293-F
- Target name: 2-acylglycerol O-acyltransferase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
- Properties:
- ChEMBL ID: CHEMBL4455357
- Preferred name: TP-020
- Molecule type: Unknown
- Molecular weight: 654.02
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.32
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCNC4=O)c32)nc1
- Properties:
- ChEMBL ID: CHEMBL5687022
- Molecular weight: 655.01
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.35
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.72