jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Activity Assay: Human 5-HT2A Receptor, Human 5-HT7 Receptor, and Human D2 Receptor: Binding affinity of the present compound for human 5-HT2A receptor, human 5-HT7 receptor, and human D2 receptor was measured by the following procedures.CHO cell membrane fraction in which human 5-HT2A receptor, human 5-HT7 receptor, or human D2 receptor was expressed was purchased from PerkinElmer, Inc. In a test for evaluating binding affinity, a test compound dissolved in dimethylsulfoxide (DMSO) and each receptor membrane sample diluted in buffer were mixed with [3H]Ketanserin, [3H]SB-269970, or [3H]Spiperone (all purchased from PerkinElmer, Inc.) for 5-HT2A receptor, 5-HT7 receptor, or D2 receptor, respectively. Each mixture was incubated at room temperature for 60 minutes. Non specific binding to receptors was obtained from a competitive binding test in the presence of 10 μmol/L 8-OH-DPAT, 10 μmol/L Mianserin, or 10 μmol/L Spiperone, respectively. Radioactivity caused by binding to receptors was measured with a liquid scintillation counter (PerkinElmer, Inc.), and 50% inhibition concentration was calculated.
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CCN1CCC(n2ncc3cc(F)ccc32)CC1)S(=O)(=O)CCO
- Properties:
- ChEMBL ID: CHEMBL5888503
- Molecular weight: 398.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.67
- LogP: 1.46
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 532; units nM; pChEMBL 6.27; comment 1170903

## Query Molecule B
- Canonical SMILES: CCN(CCN1CCC(c2noc3ccccc23)CC1)S(=O)(=O)CCO
- Properties:
- ChEMBL ID: CHEMBL6021264
- Molecular weight: 381.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.88
- LogP: 1.65
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SEW2871-induced lymphocyte maturation in C57BL1/6J mouse assessed as medullary thymocyte phenotypic maturation at 10 to 20 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCc1cccc(NC(=O)[C@@H](N)CCP(=O)(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1221650
- Molecule type: Small molecule
- Molecular weight: 342.38
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 112.65
- LogP: 2.64
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1221649
- Molecule type: Small molecule
- Molecular weight: 342.38
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 112.65
- LogP: 2.64
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: PPB
- Label type: binary
- Binary semantics: activity
- Assay description: Covalent protein binding in rat liver microsomes using radiolabeled compound
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C
- Properties:
- ChEMBL ID: CHEMBL2332742
- Molecule type: Small molecule
- Molecular weight: 527.33
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 88.4
- LogP: 5.11
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## 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 PPB; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCCCN3CCOCC3)cc2)c(=O)n1C
- Properties:
- ChEMBL ID: CHEMBL2332721
- Molecule type: Small molecule
- Molecular weight: 654.51
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.87
- LogP: 5.29
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC90
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HCV genotype 1b I389luc-ubi-neo/NS3-3'/5.1 replicons infected in human Huh5-2 HCV subgenomic replicon-containing cells assessed as reduction in virus replication after 3 days by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NCCCCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1303636
- Molecule type: Small molecule
- Molecular weight: 504.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.58
- LogP: 3.46
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.35

## 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 EC90; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)NCCCCN(CCCNC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3409798
- Molecule type: Small molecule
- Molecular weight: 727.81
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 161.58
- LogP: 4.24
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(C)C(CCC(=O)NCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc4ccccc4)NC(=O)OCc4ccccc4)C(=O)COC(=O)c4c(C)cccc4C)=C(C)C2=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL1221932
- Molecule type: Small molecule
- Molecular weight: 1067.05
- Heavy atoms: 78
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 186.17
- LogP: 9.35
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.02

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)CCC(=O)N1CCCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL428458
- Molecule type: Small molecule
- Molecular weight: 533.63
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 132.63
- LogP: 3.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NCI-H1092
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL255863
- Preferred name: NILOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 6.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23284.27; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL240954
- Molecule type: Small molecule
- Molecular weight: 516.46
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 182.19
- LogP: 1.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to N-terminal Avi-tagged/C-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) after 30 secs by SPR assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c(=O)nc1Nc1ccc(C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4060746
- Molecule type: Small molecule
- Molecular weight: 244.3
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(=O)Nc1nc(C)cs1
- Properties:
- ChEMBL ID: CHEMBL4096653
- Molecule type: Small molecule
- Molecular weight: 170.24
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 1.8
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at full length human RXR gamma expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Retinoic acid receptor RXR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5407623
- Molecular weight: 441.33
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 6.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: O=C(O)[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL5394779
- Molecular weight: 305.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Irreversible inhibition of inactive state of wild-type full-length recombinant His-tagged BMX phosphorylation (unknown origin) at tyrosine residue expressed in baculovirus infected SF9 cells preincubated for 30 mins followed by ATP addition measured after 20 mins by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Cytoplasmic tyrosine-protein kinase BMX
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
- Properties:
- ChEMBL ID: CHEMBL4066104
- Molecule type: Small molecule
- Molecular weight: 625.69
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 164.83
- LogP: 5.53
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5.8; units nM; pChEMBL 8.24

## Query Molecule B
- Canonical SMILES: CCC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
- Properties:
- ChEMBL ID: CHEMBL4087478
- Molecule type: Small molecule
- Molecular weight: 627.7
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 164.83
- LogP: 5.76
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of K-562 cell proliferation
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
- Properties:
- ChEMBL ID: CHEMBL3216873
- Molecule type: Small molecule
- Molecular weight: 554.44
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 181.06
- LogP: 1.67
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(N)cn4C)cn3C)cn2C)cc1C(=O)NCCC(=N)N
- Properties:
- ChEMBL ID: CHEMBL554203
- Molecule type: Small molecule
- Molecular weight: 648.56
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 212.01
- LogP: 2.28
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: t1/2
- Label type: binary
- Binary semantics: stable
- Target name: Plasma
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL601227
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 120.86
- LogP: -1.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type t1/2; comment Stable

## Query Molecule B
- Canonical SMILES: CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
- Properties:
- ChEMBL ID: CHEMBL2315824
- Molecule type: Small molecule
- Molecular weight: 643.78
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 145.14
- LogP: 5.88
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 5'-ATGCAT-3' DNA (unknown origin) at 80 uM at 25 degC by ITC method
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2CCCN)cn1C
- Properties:
- ChEMBL ID: CHEMBL2397433
- Molecule type: Small molecule
- Molecular weight: 540.63
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 173.34
- LogP: 0.66
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.15

## 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: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL436654
- Molecule type: Small molecule
- Molecular weight: 497.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 147.32
- LogP: 0.85
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GABA transporter (hBGT-1) activity.
- Target name: Sodium- and chloride-dependent betaine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL309357
- Molecule type: Small molecule
- Molecular weight: 301.47
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.31
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39000; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL269439
- Molecule type: Small molecule
- Molecular weight: 514.45
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 6.11
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferation activity against human A549 cells assessed as reduction in cell viability measured after 72 hrs 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: COc1ccc(Nc2nc3c(c(Oc4cccc(NC(=O)/C=C/C(C)C)c4)n2)CSCC3)cn1
- Properties:
- ChEMBL ID: CHEMBL4756475
- Molecule type: Unknown
- Molecular weight: 477.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 98.26
- LogP: 5.36
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24230; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)nc3)nc3c2CSCC3)c1
- Properties:
- ChEMBL ID: CHEMBL4795151
- Molecule type: Unknown
- Molecular weight: 449.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 98.26
- LogP: 4.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Interleukin-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N1C(=O)[C@@](c2ccc(OC)cc2)(C(C)C)N1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL1405233
- Molecule type: Small molecule
- Molecular weight: 336.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.38
- LogP: 2.14
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.84

## 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 IC50; value 3220; units nM; comment active
- type IC50; value 2400; units nM; comment active

## Query Molecule B
- Canonical SMILES: Brc1ccc2ncnc(NCc3cccnc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1454562
- Molecule type: Small molecule
- Molecular weight: 315.17
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 3.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1