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: Cytotoxicity against human MIAPaCa2 cells after 48 hrs by MTT assay
- 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: CCCCOc1cc(-c2noc(C3CCNCC3)n2)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL1795419
- Molecule type: Small molecule
- Molecular weight: 331.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.41
- LogP: 3.39
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.78

## 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 18500; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: COc1cc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1798014
- Molecule type: Small molecule
- Molecular weight: 443.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 86.92
- LogP: 5.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as increase in U50488-induced [35S]GTPgammaS binding by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
- Properties:
- ChEMBL ID: CHEMBL1766043
- Molecule type: Small molecule
- Molecular weight: 387.57
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 28.16
- LogP: 5.15
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.77

## 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: Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
- Properties:
- ChEMBL ID: CHEMBL49269
- Preferred name: CYCLORPHAN
- Molecule type: Small molecule
- Molecular weight: 297.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.86
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
- Assay organism: Cercopithecidae
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL117379
- Molecule type: Small molecule
- Molecular weight: 259.39
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- 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; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL114123
- Molecule type: Small molecule
- Molecular weight: 301.47
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Legionella pneumophila recombinant PAH assessed as tyrosine production by DSF assay using 1 mM L-Phe as substrate and 200 uM BH4 as cofactor
- Assay organism: Legionella pneumophila
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(CO)oc(C(Nc2nccs2)c2ccc(F)cc2)c1O
- Properties:
- ChEMBL ID: CHEMBL3634672
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 95.59
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/O
- Properties:
- ChEMBL ID: CHEMBL3634665
- Molecule type: Small molecule
- Molecular weight: 329.22
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 156.17
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against androgen-independent human PC3 cells assessed as inhibition of cell proliferation after 3 days by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]nc(Cc2c(Cl)cccc2Cl)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3622589
- Molecule type: Small molecule
- Molecular weight: 305.16
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 3.82
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1nnc(Cc2ccccc2Cl)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL378274
- Molecule type: Small molecule
- Molecular weight: 270.72
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.01
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant human GST-tagged Dyrk1B expressed in baculovirus expression system using KKISGRLSPIMTEQ-NH2 peptide as substrate in presence of [gamma-32P]-ATP
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(O)c1)Nc1nc2ccc(O)cc2s1
- Properties:
- ChEMBL ID: CHEMBL4283894
- Molecule type: Small molecule
- Molecular weight: 301.33
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.48
- LogP: 3.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)c2ccc(NC(=O)Nc3nc4ccc(O)cc4s3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4287375
- Molecule type: Small molecule
- Molecular weight: 411.49
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.8
- LogP: 3.03
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LTA4H (unknown origin)
- Assay organism: Homo sapiens
- Target name: Leukotriene A-4 hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL565789
- Molecule type: Small molecule
- Molecular weight: 389.88
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 4.84
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4852381
- Molecule type: Unknown
- Molecular weight: 392.78
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 129.04
- LogP: 2.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc(OC(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL3754731
- Molecule type: Small molecule
- Molecular weight: 436.87
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.52
- LogP: 3.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc1C#N
- Properties:
- ChEMBL ID: CHEMBL3753584
- Molecule type: Small molecule
- Molecular weight: 446.87
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.42
- LogP: 3.55
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse PDE9A expressed in recombinant CHO cells coexpressing soluble guanylate cyclase incubated for 6 mins by [3H]-cGMP scintillation proximity assay
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL5198935
- Molecular weight: 362.91
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.92
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2179105
- Preferred name: EDELINONTRINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 395.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.82
- LogP: 1.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN E3 ligase/EZH2 in human 22Rv1 cells assessed as degradation of EZH2 at 3 uM incubated for 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: 22Rv1
- Target name: Protein cereblon/EZH2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(C(=O)NCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5074985
- Molecule type: Unknown
- Molecular weight: 930.07
- Heavy atoms: 68
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 225.41
- LogP: 4.79
- Rotatable bonds: 19
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.06

## 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: CCN(c1cc(-c2ccc(C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5076758
- Molecule type: Unknown
- Molecular weight: 958.13
- Heavy atoms: 70
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 225.41
- LogP: 5.57
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The term selective inhibitor as used in reference to MMPs refers to an inhibitor that inhibits the enzymatic activity of one MMP in the presence of one or more other MMPs, typically by at least one order of magnitude, for example, with respect to the Ki. The methods used to obtain Ki data are known in the art and are described, for example, by Brown et al., J. Amer. Chem. Soc. 2000, 122(28), 6799-6800, and the references cited therein. Additional useful assays and techniques are described in U.S. Patent Publication No. 2009/0209615 (Lipton et al.), which is incorporated herein by reference in its entirety.
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2442885
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.7
- LogP: 3.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 180; units nM; pChEMBL 6.75; comment 778287

## Query Molecule B
- Canonical SMILES: Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1834422
- Molecule type: Small molecule
- Molecular weight: 321.42
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.39
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of microtubule fragmentation in human 518A2 cells at 25 nM measured after 24 hrs by immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: 518A2
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL228363
- Molecule type: Small molecule
- Molecular weight: 388.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.73
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.72

## 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: C=CCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5198083
- Molecular weight: 414.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.73
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside substrate assessed as inhibition constant for enzyme-compound binding by measuring reduction in p-nitrophenolate formation
- Assay organism: Saccharomyces bayanus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c(/C=N/NC(=[Se])Nc2cccc3ccccc23)cc1O
- Properties:
- ChEMBL ID: CHEMBL3415893
- Molecule type: Small molecule
- Molecular weight: 400.3
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 97.11
- LogP: 2.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: Oc1cc(/C=N/NC(=[Se])Nc2ccccc2)cc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL3415890
- Molecule type: Small molecule
- Molecular weight: 350.24
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 97.11
- LogP: 1.09
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of clathrin at 100 uM
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCCOc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2062725
- Molecule type: Small molecule
- Molecular weight: 412.58
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 32.78
- LogP: 4.42
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- 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: O=C(O)CCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL2062764
- Molecule type: Small molecule
- Molecular weight: 372.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 3.13
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disruption of membrane integrity in Acinetobacter baumannii ATCC 17978 assessed as increase in PI uptake at 16 ug/ml measured after 1 hr by SYTO9/PI staining based fluorometric analysis
- Assay organism: Acinetobacter baumannii
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)NCC1CC1
- Properties:
- ChEMBL ID: CHEMBL4438023
- Molecule type: Unknown
- Molecular weight: 845.33
- Heavy atoms: 60
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 5
- TPSA: 243.17
- LogP: 7.09
- Rotatable bonds: 40
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- 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: N=C(NCCCCCCCCNC(N)=O)NCC1CC1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5169490
- Molecular weight: 397.44
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.33
- LogP: 2.15
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1