jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TACE using scintillation proximity assay (SPA)
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc1nccs1)[C@H](C(C)C)N(O)C=O
- Properties:
- ChEMBL ID: CHEMBL135886
- Molecule type: Small molecule
- Molecular weight: 547.7
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 196.18
- LogP: 0.75
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)N(O)C=O
- Properties:
- ChEMBL ID: CHEMBL337045
- Molecule type: Small molecule
- Molecular weight: 561.73
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 196.18
- LogP: 1.14
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC[Si](C)(C)C)C1C#Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL89264
- Molecule type: Small molecule
- Molecular weight: 487.67
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.12
- LogP: 6.23
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 59.6; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccs1
- Properties:
- ChEMBL ID: CHEMBL311542
- Molecule type: Small molecule
- Molecular weight: 335.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.12
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV 1b con1 assessed as inhibition of viral RNA replication after 3 days by RT-PCR analysis
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: Nc1cc(Cn2c(C(=O)NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
- Properties:
- ChEMBL ID: CHEMBL1934922
- Molecule type: Small molecule
- Molecular weight: 613.08
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 200.1
- LogP: 2.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.21

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)NCCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1934783
- Molecule type: Small molecule
- Molecular weight: 581.05
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 147.2
- LogP: 2.45
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 24 hrs by MTT 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3cc(/C=N/NC4=NCCN4)ccc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL463723
- Molecule type: Small molecule
- Molecular weight: 422.4
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.59
- LogP: 1.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Alpha-2 adrenergic receptor antagonist activity against agonist (clonidine) in isolated rat vas deferens
- Assay tissue: Vas deferens
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2
- Preferred name: PRAZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.95
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1548.82; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1OCCNCC1COc2ccccc2O1.Cl
- Properties:
- ChEMBL ID: CHEMBL556001
- Preferred name: 2- (2,6-DIMETHOXYPHENOXYETHYL)AMINOMETHYL-1,4-BENZODIOXANE HYDROCHLORIDE (WB 4101)
- Molecule type: Small molecule
- Molecular weight: 381.86
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.18
- LogP: 2.93
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of apoptosis in human SH-SY5Y cells assessed as increase in necrotic cells at 10 uM measured after 6 hrs by Annexin V-FITC/propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1/NC(=O)[C@H](CCO)NC(=O)C[C@@H](CCCCC)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCO)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
- Properties:
- ChEMBL ID: CHEMBL4224916
- Molecule type: Small molecule
- Molecular weight: 1182.47
- Heavy atoms: 84
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 372
- LogP: -0.25
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: C/C=C1/NC(=O)[C@H](CCO)NC(=O)C[C@@H](CCCCC)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCO)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
- Properties:
- ChEMBL ID: CHEMBL4444994
- Molecule type: Unknown
- Molecular weight: 1182.47
- Heavy atoms: 84
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 372
- LogP: -0.25
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in C57BL6 mouse CD4-positive T-effector TH2 cells assessed as suppression of IL-5 levels at 10 uM preincubated for 3 to 4 days followed by anti-CD3 stimulation for 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: TH2 cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1ccc(Nc2nc3cc(N)ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4068283
- Molecule type: Small molecule
- Molecular weight: 253.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.08
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.7

## 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: CCc1ccc(Nc2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4067067
- Molecule type: Small molecule
- Molecular weight: 391.86
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.16
- LogP: 6.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
- Assay organism: Rattus norvegicus
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCSCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
- Properties:
- ChEMBL ID: CHEMBL607258
- Molecule type: Small molecule
- Molecular weight: 410.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.82
- LogP: 2.87
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 398.11; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: C=CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
- Properties:
- ChEMBL ID: CHEMBL594735
- Molecule type: Small molecule
- Molecular weight: 382.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.96
- LogP: 2.38
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KB-VIN cells after 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: KB-VIN
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\CCC=CC2=O)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4792024
- Molecule type: Unknown
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4870; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: O=C1C=CCC/C1=C\c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4785026
- Molecule type: Unknown
- Molecular weight: 185.23
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 2.38
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV-Vis spectrophotometry
- Assay organism: Sus scrofa
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL2393088
- Molecule type: Small molecule
- Molecular weight: 279.34
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 90.46
- LogP: 1.41
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL29292
- Preferred name: UBENIMEX
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 308.38
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.65
- LogP: 0.53
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(O)CC(C(=O)NCc1ccccc1Cl)N(C)CC/C=C/c1ccccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5394533
- Molecular weight: 477.05
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 5.8
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13803.84; units nM; pChEMBL 4.86
- type IC50; relation =; value 15135.61; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CN(CC/C=C/c1ccccc1-c1ccccc1)C(CO)C(=O)NCc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5397274
- Molecular weight: 432.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKM-1 cells assessed as viable cells incubated for 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: SKM-1
- Target name: SKM-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ccc(C(=O)Nc2cc(F)c(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
- Properties:
- ChEMBL ID: CHEMBL5431405
- Molecular weight: 503.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.25
- LogP: 4.69
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 208; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc([C@H](C)n3nc(-c4ccc(CN(C)C)cc4)ccc3=O)cc2)c(N)c1
- Properties:
- ChEMBL ID: CHEMBL5414210
- Molecular weight: 481.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.25
- LogP: 4.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Mutagenic activity against Salmonella typhi TA100 by Ames assay
- Assay organism: Salmonella enterica subsp. enterica serovar Typhi
- Target name: Salmonella typhi
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhi

## Reference Molecule A
- Canonical SMILES: c1cnc(N2CCN(c3nccn4ccnc34)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL213625
- Molecule type: Small molecule
- Molecular weight: 281.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.45
- LogP: 0.85
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## 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)(C)NC(=O)c1cn2ccnc2c(N2CCN(c3ncccn3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL214145
- Molecule type: Small molecule
- Molecular weight: 380.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.55
- LogP: 1.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to paraoxon-human AChE complex
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL32778
- Preferred name: TRIMEDOXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 286.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.94
- LogP: 0.97
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 2
- Fraction Csp3: 0.2
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 62000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCc1ccc(O)c(/C=N/O)n1)CC2
- Properties:
- ChEMBL ID: CHEMBL2181432
- Molecule type: Small molecule
- Molecular weight: 475.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.41
- LogP: 4.97
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human CB1 receptor transfected in CHO cell membranes by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL559612
- Preferred name: CP-55940
- Molecule type: Small molecule
- Molecular weight: 376.58
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.66
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Sc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL2152830
- Molecule type: Small molecule
- Molecular weight: 525.5
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.1
- LogP: 7.58
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.1