jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: pD2 app
- Label type: binary
- Binary semantics: activity
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C1=COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL177840
- Molecule type: Small molecule
- Molecular weight: 406.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.17
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## 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 pD2 app; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1nc2ccccc2n1C1CCN(CC(O)C2=COc3ccccc3O2)CC1
- Properties:
- ChEMBL ID: CHEMBL360139
- Molecule type: Small molecule
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.98
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as cell viability at 10 to 100 uM treated for 24 hrs in absence of LPS by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)Oc1ccc(-c3cc(=S)ss3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4208155
- Molecule type: Small molecule
- Molecular weight: 566.13
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 57.53
- LogP: 7.97
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.09

## 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: CC(=O)Nc1ccc(OC(=O)CCCCC2CCSS2)cc1
- Properties:
- ChEMBL ID: CHEMBL4212781
- Molecule type: Small molecule
- Molecular weight: 339.48
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.4
- LogP: 4.26
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Enterovirus D68 infected in human RD cells assessed as reduction in thermal inactivation of virus at 55 degreeC at 12.5 uM incubated for 72 hrs by TCID50 assay
- Assay organism: enterovirus D68
- Assay cell type: RD
- Target name: enterovirus D68
- Target type: ORGANISM
- Target organism: enterovirus D68

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2ccc3ncc(-c4noc(C(F)(F)F)n4)cc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5220821
- Molecular weight: 356.31
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.83
- LogP: 4.55
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## 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: Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
- Properties:
- ChEMBL ID: CHEMBL29609
- Preferred name: PLECONARIL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.35
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.18
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Lipo cells after 96 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: Lipo
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CNCCCCCCCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1629726
- Molecule type: Small molecule
- Molecular weight: 654.98
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.72
- LogP: 7.55
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1440; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CNCCCCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1630877
- Molecule type: Small molecule
- Molecular weight: 612.9
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.72
- LogP: 6.38
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC1/HDAC2 isolated from human HeLa cells incubated for 30 mins by Color de Lys assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase (HDAC1 and HDAC2)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNC(=O)Cn1cnc2c(Nc3ccccc3)nc(Nc3ccccc3)nc21)NO
- Properties:
- ChEMBL ID: CHEMBL3621293
- Molecule type: Small molecule
- Molecular weight: 502.58
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 146.09
- LogP: 3.89
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: O=C(CCCCCNC(=O)Cn1cnc2c(Nc3ccccc3)ncnc21)NO
- Properties:
- ChEMBL ID: CHEMBL3621289
- Molecule type: Small molecule
- Molecular weight: 397.44
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.06
- LogP: 1.75
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine heart malate dehydrogenase preincubated for 5 min followed by nicotinamide adenine dinucleotide addition and monitered for 90 sec by spectrophotometric method
- Assay organism: Sus scrofa
- Assay tissue: Heart
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL1265
- Preferred name: ADAPALENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 412.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 6.68
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## 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: O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL2386114
- Molecule type: Small molecule
- Molecular weight: 465.94
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.61
- LogP: 6.54
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 3B infected in human CEM-SS cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CEM-SS
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccccc2)c(=O)n(O)c1=O
- Properties:
- ChEMBL ID: CHEMBL1761474
- Molecule type: Small molecule
- Molecular weight: 408.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.53
- LogP: 2.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CCc1c(C(=O)c2ccccc2)n(COCCc2ccc(F)cc2)c(=O)n(O)c1=O
- Properties:
- ChEMBL ID: CHEMBL1761475
- Molecule type: Small molecule
- Molecular weight: 412.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.53
- LogP: 2.4
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PIM-2 Biochemical Assay: The biochemical assay to measure PIM-2 activity relies on the ADP Hunter assay kit (DiscoveRx Corp., Cat. #90-0077), that determines the amount of ADP as direct product of the kinase enzyme activity.
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCOc2c1c(NCC1CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
- Properties:
- ChEMBL ID: CHEMBL6053391
- Molecular weight: 420.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.81
- LogP: 3.34
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 468213

## Query Molecule B
- Canonical SMILES: CN1CCOc2c1c(N1CCC(N(C)C)CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
- Properties:
- ChEMBL ID: CHEMBL5916274
- Molecular weight: 477.49
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 71.26
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of CSNK1A1
- Assay organism: Homo sapiens
- Target name: Casein kinase I isoform alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL204232
- Preferred name: NAPHTHYRIDINONE
- Molecule type: Small molecule
- Molecular weight: 514.8
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.06
- LogP: 6.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3589752
- Preferred name: IPP/CNRS-A017
- Molecule type: Small molecule
- Molecular weight: 403.4
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.17
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human IDO2 at 200 uM by STD NMR spectrometry analysis
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4437046
- Molecule type: Unknown
- Molecular weight: 378.41
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.44
- LogP: 1.82
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## 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: Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL504816
- Preferred name: (L)-1-METHYLTRYPTOPHAN
- Molecule type: Small molecule
- Molecular weight: 218.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 68.25
- LogP: 1.13
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: AntiChikungunya activity HCI CHIKV/Huh7 IC50 (uM)
- Assay organism: Chikungunya virus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N1CCN(c2nccc(-c3ccc(-c4ccc(Cl)cc4)s3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3637932
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.56
- LogP: 5.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C1[C@@H](Oc2ccccc2)[C@@H](c2ccc(Cl)cc2)N1CCn1cnc2c(NCc3ccccc3)ncnc21
- Properties:
- ChEMBL ID: CHEMBL2064298
- Molecule type: Small molecule
- Molecular weight: 525.01
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.17
- LogP: 5.12
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Melanocortin MC4 radioligand binding (ligand: [125I] NDP-alpha-MSH)
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL71
- Preferred name: CHLORPROMAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.87
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14619; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL334255
- Preferred name: CETYLPYRIDINIUM BROMIDE
- Molecule type: Small molecule
- Molecular weight: 384.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 3.46
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro reversible inhibition of eel acetylcholinesterase.
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCS/C(=N\O)c1nc(-c2cccc3ccccc23)no1
- Properties:
- ChEMBL ID: CHEMBL302946
- Molecule type: Small molecule
- Molecular weight: 370.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.75
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1
- Properties:
- ChEMBL ID: CHEMBL71994
- Molecule type: Small molecule
- Molecular weight: 334.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.75
- LogP: 2.87
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Herpes simplex virus type 1 ribonucleotide reductase
- Assay organism: Human alphaherpesvirus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)C1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL323547
- Molecule type: Small molecule
- Molecular weight: 624.78
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 208.07
- LogP: 2.16
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CO)CC(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL103177
- Molecule type: Small molecule
- Molecular weight: 611.78
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 194.24
- LogP: 0.93
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
- Target name: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL108824
- Molecule type: Small molecule
- Molecular weight: 359.21
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 4.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## 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 IC50; relation >; value 80000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccco1
- Properties:
- ChEMBL ID: CHEMBL3214187
- Molecule type: Small molecule
- Molecular weight: 262.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.06
- LogP: 0.63
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0