jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Tachykinin NK1 radioligand binding (ligand: [3H] Substance P)
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC[C@H]1CC[C@H](C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL877
- Preferred name: TRANEXAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 157.21
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 0.84
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.62

## 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; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1009
- Preferred name: LEVODOPA
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 197.19
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 0.05
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity (Ki) was determined towards Opioid receptors by competition with [3H]diprenorphine in rat whole brain membrane preparation
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CCCF)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL3350996
- Molecule type: Small molecule
- Molecular weight: 431.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 3.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C[C@@H](C)CF)[C@H]2O5.Cl
- Properties:
- ChEMBL ID: CHEMBL3350684
- Molecule type: Small molecule
- Molecular weight: 482.04
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC in human HeLa cell nuclear extracts using Fluor de Lys as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1OCCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL2440718
- Molecule type: Small molecule
- Molecular weight: 420.55
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 102.93
- LogP: 3.63
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 304; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1OCCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL2440722
- Molecule type: Small molecule
- Molecular weight: 422.6
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 85.86
- LogP: 3.4
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human muscarinic M2 receptor by calcium mobilization assay
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
- Properties:
- ChEMBL ID: CHEMBL1624037
- Molecule type: Small molecule
- Molecular weight: 333.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 1.94
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.78

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL2024408
- Molecule type: Small molecule
- Molecular weight: 345.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of adipogenesis in 8 day differentiated human SGBS cells assessed as increase in FABP4 mRNA expression at 25 uM measured upto 12 days by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: SGBS
- Target name: SGBS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)/C=C/CCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4522023
- Molecule type: Unknown
- Molecular weight: 268.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## 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: CCCCC/C=C/C(=O)CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4451056
- Molecule type: Unknown
- Molecular weight: 268.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membranes
- Assay tissue: Cerebral cortex
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cccc3[nH]cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL73967
- Molecule type: Small molecule
- Molecular weight: 216.29
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.16
- LogP: 1.31
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.72; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc3[nH]cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL421130
- Molecule type: Small molecule
- Molecular weight: 396.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.78
- LogP: 1.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FTase
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL362750
- Molecule type: Small molecule
- Molecular weight: 457.96
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.07
- LogP: 6.24
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.41; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(Cn2cncc2COc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL187128
- Molecule type: Small molecule
- Molecular weight: 440.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.63
- LogP: 6.07
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 9.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AchE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 20 times by Ellman's assay
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)/C(=C\C(=O)c1cc(O)ccc1O)CC/C=C(\C)CCC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4466903
- Molecule type: Unknown
- Molecular weight: 372.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.85
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8200; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: C/C(=C/CC[C@H](CO)c1cc2cc(O)c(O)cc2o1)CO
- Properties:
- ChEMBL ID: CHEMBL4560804
- Molecule type: Unknown
- Molecular weight: 292.33
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.06
- LogP: 2.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of IL-6 production at 10 uM preincubated for 30 mins followed by 0.5 ug/ml LPS addition after 24 hrs by ELISA
- 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: COc1cc(/C=C2\CC/C(=C\c3ccc4ccccc4c3)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3754387
- Molecule type: Small molecule
- Molecular weight: 356.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.38
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- 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: COc1cc(/C=C2\CCC/C(=C\c3cccc(OC)c3O)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3754223
- Molecule type: Small molecule
- Molecular weight: 366.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cells assessed as inhibition of virus-induced cytopathic effect after 3 days by MTS assay
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1171685
- Molecule type: Small molecule
- Molecular weight: 393.01
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.46
- LogP: 7.27
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccccc1)N/N=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1172118
- Molecule type: Small molecule
- Molecular weight: 250.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.46
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Type-1 angiotensin II receptor A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL289614
- Molecule type: Small molecule
- Molecular weight: 576.76
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.18
- LogP: 6.74
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL288174
- Molecule type: Small molecule
- Molecular weight: 582.79
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.18
- LogP: 6.8
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC4
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL471042
- Molecule type: Small molecule
- Molecular weight: 341.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.06
- LogP: 2.66
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2040; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL471041
- Molecule type: Small molecule
- Molecular weight: 386.28
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.92
- LogP: 3.45
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL378872
- Molecule type: Small molecule
- Molecular weight: 712.12
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.98
- LogP: 5.44
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: O=C(NC[C@@H]1CCCNC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL438822
- Molecule type: Small molecule
- Molecular weight: 662.75
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.98
- LogP: 3.9
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#CCNCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5219890
- Molecular weight: 406.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.64
- LogP: 3.91
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.39

## 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: C/C(=N\NCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL5219886
- Molecular weight: 458.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.89
- LogP: 4.67
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 delta variant hCoV-19/USA/HP05647/2021 infected in human A549-ACE2 cells assessed as reduction in viral mRNA expression pre-infected with virus for 1 hr followed by compound treatment and measured after 72 hrs by RT-PCR analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: A549-ACE2
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(OCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL5592933
- Molecular weight: 945.08
- Heavy atoms: 68
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 253.94
- LogP: 3.79
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1780; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(OCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL5570662
- Molecular weight: 973.13
- Heavy atoms: 70
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 253.94
- LogP: 4.57
- Rotatable bonds: 24
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 6.31