jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Type-I positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude by measuring fast current activation and desensitization at 0.1 to 30 uM at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(F)c1NC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1C
- Properties:
- ChEMBL ID: CHEMBL5572962
- Molecular weight: 393.85
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.02
- LogP: 5.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## 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: Cc1cccc(C)c1NC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1C
- Properties:
- ChEMBL ID: CHEMBL5565974
- Molecular weight: 389.88
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.02
- LogP: 5.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human WI-38 cells assessed as number of viable cells measured after 48 hrs by MTT based colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: WI-38
- 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 = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COCC(O)COC(=O)CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5279289
- Molecular weight: 942.11
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 8.09
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibition of human HL60 Leukemia
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
- Properties:
- ChEMBL ID: CHEMBL107514
- Preferred name: (R)-EDELFOSINE
- Molecule type: Small molecule
- Molecular weight: 523.74
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.05
- LogP: 6.49
- Rotatable bonds: 27
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL803
- Preferred name: CYTARABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 243.22
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Receptor binding affinity towards opioid receptor delta
- Assay organism: Cavia porcellus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL70
- Preferred name: MORPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 1.2
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 456; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: C[C@@H]1Cc2ccccc2[C@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL102160
- Molecule type: Small molecule
- Molecular weight: 417.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 5.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of NO release assessed as nitrite formation at 0.1 mM in phosphate buffer saline at pH 7.4 in presence of 5 mM of L-cysteine measured up to 24 hrs by Griess assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(C)([N+](=O)[O-])[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4160430
- Molecule type: Small molecule
- Molecular weight: 226.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 95.51
- LogP: 1.42
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## 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: COCCOCCOCCOc1ccc(C(C)([N+](=O)[O-])[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4173348
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 123.2
- LogP: 1.47
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
- Assay cell type: BHK
- Target name: Glucagon receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)c1C
- Properties:
- ChEMBL ID: CHEMBL153157
- Molecule type: Small molecule
- Molecular weight: 459.98
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.62
- LogP: 6.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: N#Cc1cc(C(=O)N/N=C/c2ccc(CO)c3ccccc23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL345589
- Molecule type: Small molecule
- Molecular weight: 345.36
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.71
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of fluorescein labeled probe from full length human GST-tagged RIPK3 expressed in Sf9 cells incubated for 60 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Receptor-interacting serine/threonine-protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(C#Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)nc1
- Properties:
- ChEMBL ID: CHEMBL4470115
- Molecule type: Unknown
- Molecular weight: 550.53
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 138.15
- LogP: 4.51
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: Cc1ccc(COC(=O)Nc2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4434926
- Molecule type: Unknown
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.11
- LogP: 3.42
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on quaternary structure of un-tagged Mycobacterium tuberculosis beta-carbonic anhydrase Rv3588c at pH 6 by size exclusion chromatography
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(Br)cc(C/C(=N\O)C(=O)NCCCC(=O)N(C)CCCCN(C)CCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/O)cc1Br
- Properties:
- ChEMBL ID: CHEMBL396652
- Preferred name: SPERMATINAMINE
- Molecule type: Small molecule
- Molecular weight: 956.37
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 165.39
- LogP: 5.77
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.05

## 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: COc1c(Br)cc(/C=C/C(=O)NCCCNCCCCNCCCNC(=O)/C=C/c2cc(Br)c(OC)c(Br)c2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL2047174
- Preferred name: IANTHELLIFORMISAMINE C
- Molecule type: Small molecule
- Molecular weight: 838.27
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 100.72
- LogP: 6.45
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against proliferation of A459 cell line.
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL354145
- Molecule type: Small molecule
- Molecular weight: 461.87
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 111.41
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL352877
- Molecule type: Small molecule
- Molecular weight: 472.93
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 87.2
- LogP: 3.87
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disruption of mitochondrial membrane potential in human HEK293T cells at 5 uM incubated for 3 hrs by JC-1 staining method
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5419931
- Molecular weight: 720.91
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.67
- LogP: 2.12
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.08

## 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: N#CC(C#N)=NNc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL224214
- Preferred name: CARBONYL CYANIDE M-CHLOROPHENYLHYDRAZONE
- Molecule type: Small molecule
- Molecular weight: 204.62
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.97
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of VDAC in mitochondria of HEK293 cells transfected with mitoGCaMP2 assessed as calcium efflux by measuring mitoGCaMP2 fluorescence in cytoplasm at 33 uM by DAPI staining confocal imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5186312
- Molecular weight: 3499.19
- Heavy atoms: 248
- Hydrogen bond donors: 55
- Hydrogen bond acceptors: 46
- TPSA: 1531.02
- LogP: -12.93
- Rotatable bonds: 121
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## 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: CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC
- Properties:
- ChEMBL ID: CHEMBL2139332
- Preferred name: (-)-JASMONIC ACID
- Molecule type: Small molecule
- Molecular weight: 224.3
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.5
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor expressed in NG 108-15 cells
- Assay cell type: NG 108-15
- Target name: Serotonin 3 (5-HT3) receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cccc(Cl)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL337213
- Molecule type: Small molecule
- Molecular weight: 211.7
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 1.49
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: COc1ccc(Cl)cc1N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL61778
- Molecule type: Small molecule
- Molecular weight: 226.71
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 1.76
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition against Acetylcholinesterase (AChE)
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CN2CCC(COc3noc4ccccc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL94059
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.5
- LogP: 4.12
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2582.26; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: c1ccc(CN2CCC(CCc3ncnc4ccccc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL329531
- Molecule type: Small molecule
- Molecular weight: 331.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.02
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Muscarinic acetylcholine receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N(C)CC#CCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL11081
- Molecule type: Small molecule
- Molecular weight: 194.28
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 0.56
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CC(=O)N(C(C)=O)C(C)C#CC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL348172
- Molecule type: Small molecule
- Molecular weight: 225.31
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 0.48
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 0.67
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccco1)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3410507
- Molecule type: Small molecule
- Molecular weight: 230.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2490; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccco1)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3410508
- Molecule type: Small molecule
- Molecular weight: 232.67
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.54