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: Inhibition of MAO-B (unknown origin) by luminescence based assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccccc1CNC1CC12CCc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4855475
- Molecule type: Unknown
- Molecular weight: 267.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 3.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: NC1CC12CCc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4856722
- Molecule type: Unknown
- Molecular weight: 159.23
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.6
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans 5314 assessed as reduction in microbial growth measured for 48 hrs by paper disc diffusion method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC[C@@]12C=C(C)[C@@H]3[C@@H](C)[C@H](O[C@@H]4CC[C@H](O)[C@H](C)O4)C4=CC(=O)C=C(N1C(=O)C(C)=C2O)[C@@]43O
- Properties:
- ChEMBL ID: CHEMBL5412189
- Molecular weight: 471.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.53
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.54

## 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: CC1=C[C@@]2(C)C(O)=C(C)C(=O)N2C2=CC(=O)C=C3[C@@H](O)[C@H](C)[C@@H]1[C@]32O
- Properties:
- ChEMBL ID: CHEMBL5425984
- Molecular weight: 343.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.07
- LogP: 1.13
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against MIA PaCa pancreas cancer cell line
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2ccccc2-4)C1
- Properties:
- ChEMBL ID: CHEMBL101299
- Molecule type: Small molecule
- Molecular weight: 381.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.79
- LogP: 2.47
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: COc1cc2c(c3oc4c(O)cccc4c(=O)c13)C[C@H]([C@@]1(C)CO1)O2
- Properties:
- ChEMBL ID: CHEMBL369474
- Preferred name: PSOROSPERMIN
- Molecule type: Small molecule
- Molecular weight: 340.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.43
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3cccs3)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4127253
- Molecule type: Small molecule
- Molecular weight: 574.56
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 153.87
- LogP: 2.98
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18520; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(F)cc3)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4129855
- Molecule type: Small molecule
- Molecular weight: 586.52
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 153.87
- LogP: 3.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1099086
- Molecule type: Small molecule
- Molecular weight: 400.91
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 107.5
- LogP: 1.6
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.75

## 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: Cc1cc(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc1C#N
- Properties:
- ChEMBL ID: CHEMBL1098173
- Molecule type: Small molecule
- Molecular weight: 380.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 107.5
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomatid activity against Trypanosoma cruzi Tulahuen 2 epimastigote form
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC1(C)[N+]([O-])=c2ccc(/C=C/c3ccccc3)cc2=[N+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL207045
- Molecule type: Small molecule
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 52.14
- LogP: 1.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CC1(C)[N+]([O-])=c2ccccc2=[N+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL210433
- Molecule type: Small molecule
- Molecular weight: 178.19
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 52.14
- LogP: -0.59
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [11C]PK-11195 from PBR in Sprague-Dawley rat brain
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Translocator protein
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(I)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL220641
- Molecule type: Small molecule
- Molecular weight: 491.3
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 5.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.4; units nM; pChEMBL 8.36

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL63064
- Molecule type: Small molecule
- Molecular weight: 395.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunomodulatory activity in human PBMC assessed as increase in IL-6 production at 10 uM after 24 hrs by flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)[C@H](CCC(=O)N[C@@H](/C=C/C[C@@H](N)C(=O)O)C(=O)O)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2434991
- Molecule type: Small molecule
- Molecular weight: 881.99
- Heavy atoms: 60
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 244.86
- LogP: 8.56
- Rotatable bonds: 33
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.02

## 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: CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](C/C=C/[C@@H](N)C(=O)O)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2437143
- Molecule type: Small molecule
- Molecular weight: 613.63
- Heavy atoms: 42
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 233.42
- LogP: 2.82
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: P2Y purinoceptor 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc([C@@H]3C[C@H]4CN[C@@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5087295
- Molecule type: Unknown
- Molecular weight: 487.52
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.8; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccc([C@H]3C[C@@H]4CN[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5091500
- Molecule type: Unknown
- Molecular weight: 487.52
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to amyloid beta plaque in transgenic mouse brain overexpressing APP Swedish mutant/PS1deltaE9 at 2 mg/kg, ip after 4 hrs by fluorescence microscopic analysis
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C/c2cnc(/C=C/c3ccc(N(C)C)cc3)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2181037
- Molecule type: Small molecule
- Molecular weight: 370.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.26
- LogP: 4.95
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## 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: CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)ncn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2181045
- Molecule type: Small molecule
- Molecular weight: 370.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.26
- LogP: 4.95
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human alpha2C-adrenoceptor expressed in HEK293 cells assessed as forskolin-stimulated intracellular cAMP accumulation incubated for 15 mins by Scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Alpha-2C adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL862
- Preferred name: GUANFACINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 246.1
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 78.97
- LogP: 1.55
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 602.56; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: NC[C@H](O)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1437
- Preferred name: NOREPINEPHRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 169.18
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 0.09
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulated MCF7 cells by ELISA
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Insulin-like growth factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
- Properties:
- ChEMBL ID: CHEMBL1762178
- Molecule type: Small molecule
- Molecular weight: 452.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.61
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CCNc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
- Properties:
- ChEMBL ID: CHEMBL1762177
- Molecule type: Small molecule
- Molecular weight: 438.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.54
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis MTCC 441 at 10 ug/ml after 24 hrs by cup-plate method relative to ciprofloxacin
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1CCNc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL1169773
- Molecule type: Small molecule
- Molecular weight: 425.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 111.13
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.2

## 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: Oc1ccc(/C=N/n2c(S)nnc2CCNc2nc3ccccc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL1169772
- Molecule type: Small molecule
- Molecular weight: 396.5
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 88.22
- LogP: 3.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.34

## 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: Inhibitory activity against stimulation of [3H]inositol monophosphate accumulation in [3H]inositol-labelled CHO transfected cells mediated by Muscarinic acetylcholine receptor M3
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL12587
- Preferred name: MUSCARINE
- Molecule type: Small molecule
- Molecular weight: 174.26
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 0.23
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCOC(N)=O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL14
- Preferred name: CARBACHOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 182.65
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: -3.21
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mitotic arrest in human A2780 cells assessed as G2/M block after 16 hrs
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCCN(C)C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL429553
- Molecule type: Small molecule
- Molecular weight: 411.93
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.14
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2C1(CCCN1CCOCC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL250533
- Molecule type: Small molecule
- Molecular weight: 453.97
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 54.37
- LogP: 3.92
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.89