jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected in dog MDCK cells assessed as reduction in virus-induced cytopathogenicity incubated for 48 hrs by microscopic analysis
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2840; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(Nc2ccc(C)cc2)C(=O)N(c2ccc(C)cc2)C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2041054
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 5.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of wild type human EGFR after 50 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL1173655
- Preferred name: AFATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## 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=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL31965
- Preferred name: CANERTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cSRC T338M mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2403819
- Molecule type: Small molecule
- Molecular weight: 620.76
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 155.12
- LogP: 6.36
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
- Properties:
- ChEMBL ID: CHEMBL2403813
- Molecule type: Small molecule
- Molecular weight: 567.57
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 183.04
- LogP: 6.32
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Coxsackievirus B4 infected in african green monkey Vero cells assessed as inhibition of virus-induced cytopathicity at 100 uM
- Assay organism: Coxsackievirus B4
- Assay cell type: Vero
- Target name: Coxsackievirus B4
- Target type: ORGANISM
- Target organism: Coxsackievirus B4

## Reference Molecule A
- Canonical SMILES: N#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@@H](n2cc(F)c(O)nc2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1911632
- Molecule type: Small molecule
- Molecular weight: 317.23
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 169.06
- LogP: -3.05
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.36

## 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: N#C[C@H]1[C@@H](O)[C@H](n2ccc(O)nc2=O)O[C@H](CO)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1911637
- Molecule type: Small molecule
- Molecular weight: 283.24
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.83
- LogP: -2.3
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cardioprotective activity against hypoxia-induced Sprague-Dawley NRVM damage assessed as increase in hydrogen sulfide level treated 12 hrs before hypoxia challenge measured after 5 hrs
- Assay organism: Rattus norvegicus
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1OC(=O)CCSSCCC(=O)Oc1c(OC)cc(C(=O)OCCCCNC(=N)N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1910562
- Molecule type: Small molecule
- Molecular weight: 796.92
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 265.92
- LogP: 3.23
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.02

## 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: C#CCSC[C@H](N)C(=O)Oc1c(OC)cc(C(=O)OCCCCNC(=N)N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1290283
- Molecule type: Small molecule
- Molecular weight: 452.53
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 158.98
- LogP: 0.72
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: Syk and JAK: The activity of a specified compound as an inhibitor of a JAK kinase may be assessed in vitro or in vivo. In some embodiments, the activity of a specified compound can be tested in a cellular assay. Selectivity could also be ascertained in biochemical assays with isolated kinases.Similar types of assays can be used to assess JAK kinase inhibitory activity and to determine the degree of selectivity of the particular compound as compared to syk kinase. One means of assaying for such inhibition is detection of the effect of the compounds of the present invention on the upregulation of downstream gene products. In the Ramos/IL4 assay, B-cells are stimulated with the cytokine Interleukin-4 (IL-4) leading to the activation of the JAK/Stat pathway through phosphorylation of the JAK family kinases, JAK1 and JAK3, which in turn phosphorylate and activate the transcription factor Stat-6. One of the genes upregulated by activated Stat-6 is the low affinity IgE receptor, CD23. To study the effect of inhibitors (e.g., the 2,4-substituted pyrimidinediamine compounds described herein) on the JAK1 and JAK3 kinases, human Ramos B-cells are stimulated with human IL-4. 10â² post-stimulation, cells are subjected to intracellular flow cytometry to measure the extent of STAT-6 phosphorylation. 20 to 24 hours post-stimulation, cells are stained for upregulation of CD23 and analyzed using flow cytometry. A reduction of the amount of phosphorylated STAT-6 and/or cell surface CD23 present compared to control conditions indicates that the test compound actively inhibits the JAK kinase pathway.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3645121
- Molecule type: Small molecule
- Molecular weight: 431.52
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.55
- LogP: 0.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2.7; units nM; pChEMBL 8.57; comment 867881
- type Kd; relation =; value 2.7; units nM; pChEMBL 8.57; comment 868106

## Query Molecule B
- Canonical SMILES: NC(=O)c1cnc(Nc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)nc1NC1CC1
- Properties:
- ChEMBL ID: CHEMBL3645122
- Molecule type: Small molecule
- Molecular weight: 395.47
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.26
- LogP: 1.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JNK1 using ATF2 substrate by TR-FRET assay
- Target name: Mitogen-activated protein kinase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1822311
- Molecule type: Small molecule
- Molecular weight: 294.36
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 2.31
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.63

## 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: Oc1c2ccccc2c2c3c(cccc13)N=N2
- Properties:
- ChEMBL ID: CHEMBL1725279
- Preferred name: SP-600125
- Molecule type: Small molecule
- Molecular weight: 220.23
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.95
- LogP: 4.43
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against Plasmodium falciparum E1-C12 harboring with had1 mutation assessed as reduction in parasite growth by measuring DNA content after 3 days by PicoGreen staining based FLUOstar omega microplate reader analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(C)ON(CCC(c2ccc(Cl)c(Cl)c2)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5595269
- Molecular weight: 704.58
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 126.9
- LogP: 8.29
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)N(CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)OC(C)c1ccc(F)cc1.N.N
- Properties:
- ChEMBL ID: CHEMBL5583980
- Molecular weight: 498.32
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 157.07
- LogP: 5.61
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human SUCLG1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Succinate--CoA ligase [ADP/GDP-forming] subunit alpha, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 56.31; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Alpha-2B adrenergic receptor
- Assay organism: Homo sapiens
- Target name: Alpha-2B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL294649
- Molecule type: Small molecule
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.34
- LogP: 1.57
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: Cn1cc(C(=O)C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL298612
- Molecule type: Small molecule
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.34
- LogP: 1.57
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for 50% maximal aggregation of rabbit platelet-rich plasma induced by 4 x 10 e-6 M U-46619
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Plasma
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(CCCC(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL297989
- Molecule type: Small molecule
- Molecular weight: 532.02
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 120.44
- LogP: 1.3
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56000; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL262655
- Molecule type: Small molecule
- Molecular weight: 518.03
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.37
- LogP: 1.78
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiallodynic activity in STZ-induced diabetic neuropathy pain Albino Swiss mouse model assessed as reduced tactile allodynia at 10 mg/kg, ip administered after 3 weeks of STZ stimulation and measured after 1 hr by von Frey test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccccc1Cl)c1sccc1C
- Properties:
- ChEMBL ID: CHEMBL4794776
- Molecule type: Unknown
- Molecular weight: 503.13
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 52.57
- LogP: 5.9
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.34

## 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: Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
- Properties:
- ChEMBL ID: CHEMBL4787407
- Molecule type: Unknown
- Molecular weight: 489.11
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 52.57
- LogP: 5.51
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as increase in IP1 accumulation incubated for 30 mins by FRET based HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[N+](C)(CC#CCOC1=NOCC1)CCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3414838
- Molecule type: Small molecule
- Molecular weight: 613.53
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.92
- LogP: 0.53
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 57.54; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: C[N+](C)(CC#CCOC1=NOCC1)CCCCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3414841
- Molecule type: Small molecule
- Molecular weight: 641.58
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.92
- LogP: 1.31
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=Cc1ccc(OCC[N+](CC)(CC)CC)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL5435510
- Molecular weight: 375.29
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 0.59
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CC[N+](CC)(CC)CCOc1ccc(NC(=O)c2ccccc2)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL5396579
- Molecular weight: 468.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 1.2
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.35