jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AdoMetDC in bloodstream form Trypanosoma brucei brucei Lister 427 assessed as increase in prozyme level at 1.5 times EC50 after 24 hrs by Western blot method
- Assay organism: Trypanosoma brucei brucei
- Target name: S-adenosylmethionine decarboxylase proenzyme
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: Nc1nccc(Nc2cc(Cl)cc(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4095744
- Molecule type: Small molecule
- Molecular weight: 255.11
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.86

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc(Cl)cc(Cl)c2)ncn1
- Properties:
- ChEMBL ID: CHEMBL4087899
- Molecule type: Small molecule
- Molecular weight: 254.12
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor of rat cerebral cortical membranes
- Assay organism: Rattus norvegicus
- Target name: Muscarinic acetylcholine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC(=O)OC1CC2CCCC1N2
- Properties:
- ChEMBL ID: CHEMBL315630
- Molecule type: Small molecule
- Molecular weight: 197.28
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 1.61
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: COc1ccccc1C(=O)OC1CC2CCCC1N2
- Properties:
- ChEMBL ID: CHEMBL408847
- Molecule type: Small molecule
- Molecular weight: 261.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.56
- LogP: 2.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(CC)CC(C)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
- Properties:
- ChEMBL ID: CHEMBL477488
- Molecule type: Small molecule
- Molecular weight: 356.55
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 5.69
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CC/C=C/C(CC)CC(C)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
- Properties:
- ChEMBL ID: CHEMBL477489
- Molecule type: Small molecule
- Molecular weight: 368.56
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 5.85
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Myeloblastin
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL222649
- Molecule type: Small molecule
- Molecular weight: 527.69
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 3.55
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21200; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: N#C[C@@]1(NC(=O)C(N)Cc2sccc2F)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL515494
- Molecule type: Small molecule
- Molecular weight: 443.42
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.21
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
- Target name: Urokinase-type plasminogen activator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1nccc2ccc(C(=O)O)cc12
- Properties:
- ChEMBL ID: CHEMBL113114
- Molecule type: Small molecule
- Molecular weight: 230.23
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 112.09
- LogP: 1.24
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1ccc(C#N)cc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1
- Properties:
- ChEMBL ID: CHEMBL324861
- Molecule type: Small molecule
- Molecular weight: 351.8
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 110.31
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity against pentylenetetrazole-induced seizure in Swiss-Webster mouse assessed as prolongation of time for onset of convulsion at 50 to 200 mg/kg, ip relative to control
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CSC1=NCCN1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL3275250
- Molecule type: Small molecule
- Molecular weight: 158.23
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.67
- LogP: 0.57
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.52

## 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: COC(=O)N1CCN=C1SC
- Properties:
- ChEMBL ID: CHEMBL3275248
- Molecule type: Small molecule
- Molecular weight: 174.22
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 41.9
- LogP: 0.79
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor binding sites in rat brain membranes at room temperature
- Assay tissue: Brain
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Fc1ncccc1OC[C@@H]1CCN1
- Properties:
- ChEMBL ID: CHEMBL308538
- Molecule type: Small molecule
- Molecular weight: 182.2
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 0.96
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.06; units nM; pChEMBL 10.21

## Query Molecule B
- Canonical SMILES: Clc1ncc(OC[C@@H]2CCCN2)cc1-c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL79737
- Molecule type: Small molecule
- Molecular weight: 289.77
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.04
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 10.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mitotic spindle formation in human HeLa cells at 20 to 70 nM by DAPI staining
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1096380
- Preferred name: PLINABULIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 336.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 94.4
- LogP: 0.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)c1cccc(/C=c2\[nH]c(=O)/c(=C/c3ccccn3)[nH]c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL3342339
- Molecule type: Small molecule
- Molecular weight: 395.42
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.68
- LogP: 1.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SCH23990 from human D5 receptor expressed in HEK293T cell membranes
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: D(1B) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2028019
- Preferred name: CARIPRAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 427.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.82
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL142020
- Molecule type: Small molecule
- Molecular weight: 407.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.11
- LogP: 2.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in human monocytes-derived macrophages assessed as inhibition of LPS-induced IL-12p40 secretion at 30 uM pretreated for 1 hr followed by LPS stimulation and measured after 24 hrs by homogenous time-resolved fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Macrophage
- Target name: Macrophage
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4751615
- Molecule type: Unknown
- Molecular weight: 456.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.05
- LogP: 5.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## 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(NO)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4761013
- Molecule type: Unknown
- Molecular weight: 408.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.78
- LogP: 2.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Proteasome Macropain subunit MB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@H](c2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4570216
- Molecule type: Unknown
- Molecular weight: 678.83
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 165.66
- LogP: 5.35
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8560; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@H](C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4581001
- Molecule type: Unknown
- Molecular weight: 684.88
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 165.66
- LogP: 5.76
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GSK3beta phosphorylation in human HuH7 cells after 24 to 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2=Nn3c(nnc3C(C)c3ccc(CC(C)C)cc3)SC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3754438
- Molecule type: Small molecule
- Molecular weight: 390.56
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.07
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=Nn3c(nnc3C(C)c3ccc(CC(C)C)cc3)SC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3754804
- Molecule type: Small molecule
- Molecular weight: 406.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.3
- LogP: 5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR derived from human A431 cell membrane assessed as inhibition of poly-Glu-Tyr phosphorylation after 30 mins by ELISA assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL2047019
- Molecule type: Small molecule
- Molecular weight: 453.42
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 127.76
- LogP: 4.06
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: C#Cc1cccc(NC(=O)c2cccc(NC(=O)CCCCCC(=O)NO)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2047027
- Molecule type: Small molecule
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 3.31
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prolyl endopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(NC(=O)CCCc1ccccc1)C(=O)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4520738
- Molecule type: Unknown
- Molecular weight: 302.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 2.53
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13510; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL4528594
- Molecule type: Unknown
- Molecular weight: 356.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.87
- LogP: 1.39
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase PINK1, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4088216
- Preferred name: TP-030-1
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 67.67
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4549667
- Preferred name: TP-030-2
- Molecule type: Unknown
- Molecular weight: 481.35
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 67.67
- LogP: 3.12
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6