jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H460 cell line by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(CNc1ccncc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL294191
- Molecule type: Small molecule
- Molecular weight: 282.13
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 139.98
- LogP: 0.17
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12600; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccc(C(F)(F)F)cc2)c1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL383962
- Molecule type: Small molecule
- Molecular weight: 427.21
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 142
- LogP: 1.03
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1ccc(Nc2nc(-c3ccc(OC)cc3)nc(Cl)c2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4245780
- Molecule type: Small molecule
- Molecular weight: 503.05
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 59.51
- LogP: 6.94
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Cytomegalovirus Davis infected in HEL cells assessed as inhibition of virus-induced cytopathicity
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HEL
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(NCCCCCCCCCCCCNc3nccc(Cl)n3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL3116036
- Molecule type: Small molecule
- Molecular weight: 474.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.73
- LogP: 7.76
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.17

## 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: Clc1ccnc(N2CCOCC2)n1
- Properties:
- ChEMBL ID: CHEMBL3116041
- Molecule type: Small molecule
- Molecular weight: 199.64
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.25
- LogP: 0.97
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Protein mono-ADP-ribosyltransferase PARP14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)/C=C\C(=O)O)cc(C(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL3414757
- Molecule type: Small molecule
- Molecular weight: 264.24
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 118.72
- LogP: 0.37
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.66

## 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: Cc1cc(OCC(=O)NCCNC(=O)c2cccc(COc3ccccc3C(N)=O)c2)c2c3c(c(=O)oc2c1)CCC3
- Properties:
- ChEMBL ID: CHEMBL5414217
- Molecular weight: 569.61
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 149.96
- LogP: 3.19
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes assessed as inhibition constant presence of haloperidol by scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Sigma intracellular receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1[C@@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5278788
- Molecular weight: 291.44
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 115; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5282359
- Molecular weight: 277.41
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.24
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P5 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2
- Properties:
- ChEMBL ID: CHEMBL1091103
- Molecule type: Small molecule
- Molecular weight: 413.5
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 113.01
- LogP: 3.49
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.33; units nM; pChEMBL 9.48
- type EC50; relation =; value 32.96; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)(N)COP(=O)(O)O)C2
- Properties:
- ChEMBL ID: CHEMBL1093686
- Molecule type: Small molecule
- Molecular weight: 397.5
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 92.78
- LogP: 4.52
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymologic Experiment of FGFR4: In this experiment, the inhibitory effect of the compounds on FGFR4 kinase activity was tested by a fluorescence resonance energy transfer (TR-FRET) method, and the half maximal inhibitory concentration (IC50) of the compounds on the FGFR4 kinase activity was determined. 1) 15 μL of FGFR4 enzyme solution were added to a 384-well plate, and the final concentration of the enzyme was 0.15 nM. 2) 15 μL of diluted solution in gradient of the compound were added.3) 15 μL of a substrate mixture containing substrate polypeptide with a final concentration of 550 nM and ATP with a final concentration of 10200 μM were added.4) The mixture was incubated for 0.5-3 hours at room temperature.5) 10 μL of EDTA and a test solution comprising labeled antibody were added, and the plate was incubated for 1 hour at room temperature.6) The fluorescence signal values of each plate were determined by a microplate reader at 665 nm.7) The inhibition rates were calculated according to the fluorescence signal values.
- Target name: Fibroblast growth factor receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(N[C@H]3CCOC3)c(C#N)cn1)CCC2)C(=O)[C@H]1CCCO1
- Properties:
- ChEMBL ID: CHEMBL6034752
- Molecular weight: 533.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 149.78
- LogP: 2.48
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.67; units nM; pChEMBL 8.78; comment 1266531

## Query Molecule B
- Canonical SMILES: CCN1CCC[C@@H]1C(=O)N(C)Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(NCCOC)c(C#N)cn1)CCC2
- Properties:
- ChEMBL ID: CHEMBL6057145
- Molecular weight: 548.65
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 143.79
- LogP: 2.65
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.83
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone acetyltransferase RTT109
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)

## Reference Molecule A
- Canonical SMILES: Cc1occc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1
- Properties:
- ChEMBL ID: CHEMBL3416310
- Molecule type: Small molecule
- Molecular weight: 346.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 86.2
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## 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 7500; units nM; pChEMBL 5.12
- type IC50; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL3416546
- Molecule type: Small molecule
- Molecular weight: 423.24
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.54
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
- Assay organism: Bacteria
- Target name: Metallo-beta-lactamase type 2
- Target type: SINGLE PROTEIN
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: O=C(O)c1nccn1CCc1ccc(-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5401063
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 2.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54590; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: O=C(O)c1ncsc1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5424900
- Molecular weight: 233.29
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 2.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Thioredoxin reductase 1, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)/C=C/C(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ncc(C)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4452177
- Molecule type: Unknown
- Molecular weight: 468.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.26
- LogP: 3.88
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31840; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)/C=C/C(=O)c2ccc(C)cc2)C2CC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4515694
- Molecule type: Unknown
- Molecular weight: 478.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 4.4
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dose required to inhibit cell growth was determined against MDA-MB-231 cell line of human non-hormone dependent breast carcinoma
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(NC(=O)NCCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL146303
- Molecule type: Small molecule
- Molecular weight: 254.76
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: O=NN(CCCl)C(=O)NCCCl
- Properties:
- ChEMBL ID: CHEMBL513
- Preferred name: CARMUSTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 214.05
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.77
- LogP: 1.16
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)NCCOc1cc(C(OCCS(C)(=O)=O)c2ccccc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
- Properties:
- ChEMBL ID: CHEMBL4645223
- Molecule type: Unknown
- Molecular weight: 608.67
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 126.17
- LogP: 5.48
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC(Oc2cccc3[nH]c(-c4n[nH]c5cc(C(F)F)ccc45)cc23)C1
- Properties:
- ChEMBL ID: CHEMBL4644099
- Molecule type: Unknown
- Molecular weight: 422.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.01
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Somatostatin receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC(C)C
- Properties:
- ChEMBL ID: CHEMBL236588
- Molecule type: Small molecule
- Molecular weight: 409.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 59.76
- LogP: 4.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.57

## 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 Ki; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: Cc1cccc2c(CN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL237864
- Molecule type: Small molecule
- Molecular weight: 467.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 48.88
- LogP: 6.09
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Sporothrix schenckii ATCC 1146 by broth microdilution method
- Assay organism: Sporothrix schenckii
- Target name: Sporothrix schenckii
- Target type: ORGANISM
- Target organism: Sporothrix schenckii

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)c2ccoc2)cc1
- Properties:
- ChEMBL ID: CHEMBL242551
- Molecule type: Small molecule
- Molecular weight: 266.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 102.4
- LogP: 1.18
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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: O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccoc1
- Properties:
- ChEMBL ID: CHEMBL396236
- Molecule type: Small molecule
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.48
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Percent decrease in tonic contractile response in guinea pig ileal longitudinal smooth muscle.
- Assay organism: Cavia porcellus
- Assay tissue: Muscle tissue
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC1=NC(C)=C([N+](=O)[O-])C(c2ncccc2[N+](=O)[O-])/C1=C(/O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL54047
- Molecule type: Small molecule
- Molecular weight: 362.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 140.99
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3770; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CC1=NC(C)=C([N+](=O)[O-])C(c2cccc(C)n2)/C1=C(/O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL300365
- Molecule type: Small molecule
- Molecular weight: 331.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.85
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.6