jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: DNA-directed RNA polymerase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL3417290
- Molecule type: Small molecule
- Molecular weight: 483.16
- Heavy atoms: 29
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 270.42
- LogP: -2.21
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.19

## 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: Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL1201383
- Preferred name: GEMCITABINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 503.14
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 250.19
- LogP: -0.94
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human topoisomerase-2 alpha-mediated kinetoplast DNA decatenation at 250 uM after 30 mins by ethidium bromide staining based agarose gel electrophoresis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## 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: Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL123
- Preferred name: ELLIPTECINE
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.49
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli MG1655 harboring grown as biofilms plasmid pBR322 carrying blaTEM-1 and tetA(C) genes assessed as decrease in bacterial biofilms formation at 5 ug/ml by GFP assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL174
- Preferred name: AMPICILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.41
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.67

## 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: CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1440
- Preferred name: TETRACYCLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.44
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 181.62
- LogP: -0.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PSN1 cells grown in nutrient-rich medium after 24 hrs by WST8 assay
- Assay organism: Homo sapiens
- Assay cell type: PSN1
- Target name: PSN1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1C(COC(=O)c2ccccc2)=C[C@H]2O[C@H]2[C@H]1OC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2063130
- Preferred name: UVARIDAPOXIDE A
- Molecule type: Small molecule
- Molecular weight: 408.41
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.43
- LogP: 2.71
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.31

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

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

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Ionophoric activity across pyranine dye encapsulated pH 7 egg yolk L-alpha-phosphatidylcholine-based liposomal membranes assessed as chloride ion transport by measuring induction of pH discharge at 1.95 x 10'-3 mol% after 20 mins in presence of KCl loaded external vesicles by fluorescence method
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4172679
- Molecule type: Small molecule
- Molecular weight: 445.35
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 186.78
- LogP: 4.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## 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: O=[N+]([O-])c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4168505
- Molecule type: Small molecule
- Molecular weight: 491.35
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 100.5
- LogP: 6.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for affinity at 5-HT uptake site using [3H]paroxetine as radioligand in radioligand binding assay
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ccoc2c1
- Properties:
- ChEMBL ID: CHEMBL268258
- Molecule type: Small molecule
- Molecular weight: 349.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.61
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.77; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL490
- Preferred name: PAROXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 329.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 10.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP14 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL1834423
- Molecule type: Small molecule
- Molecular weight: 337.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.62
- LogP: 2.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1834420
- Molecule type: Small molecule
- Molecular weight: 477.61
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 160.39
- LogP: 1.9
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Prunus avium

## Reference Molecule A
- Canonical SMILES: OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL307429
- Preferred name: DUVOGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9500; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: CC[C@H]1NC[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2115197
- Molecule type: Small molecule
- Molecular weight: 131.17
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: -0.91
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
- Assay organism: Homo sapiens
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(-c2cccnc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL255755
- Molecule type: Small molecule
- Molecular weight: 513.48
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 117.91
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 635; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccc(C(=O)O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL257004
- Molecule type: Small molecule
- Molecular weight: 488.5
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 142.32
- LogP: 2.66
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]epibatidine from alpha2beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Nicotinic acetylcholine receptor alpha2/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(F)c21
- Properties:
- ChEMBL ID: CHEMBL3235480
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 2.92
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: O=S1(=O)c2ccc(I)cc2-c2ccc(N3CCN4CCC3CC4)cc21
- Properties:
- ChEMBL ID: CHEMBL3235488
- Molecule type: Small molecule
- Molecular weight: 466.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 3.39
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL31354
- Preferred name: WAY-100,635
- Molecule type: Small molecule
- Molecular weight: 422.57
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.91
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.68

## 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 EC50; relation =; value 7.1; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: Fc1ccc2[nH]cc(CCCNCCOc3cccc4ccoc34)c2c1
- Properties:
- ChEMBL ID: CHEMBL126407
- Molecule type: Small molecule
- Molecular weight: 352.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 4.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in perinuclear region of human MCF7 cells at 100 nM after 45 mins by spinning disk confocal microscopy
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2cc(/C=C/C3=[N+](CCCCCC(=O)NCCCCCCOc4cccc5c4CCCC5CCCN4CCN(C5CCCCC5)CC4)c4ccccc4C3(C)C)c(=O)oc2c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3259963
- Molecule type: Small molecule
- Molecular weight: 1019.27
- Heavy atoms: 70
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 81.27
- LogP: 9.2
- Rotatable bonds: 24
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.04

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(NCCCCCCOc2cccc3c2CCCC3CCCN2CCN(C3CCCCC3)CC2)c2nonc12
- Properties:
- ChEMBL ID: CHEMBL1822597
- Molecule type: Small molecule
- Molecular weight: 618.82
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 109.8
- LogP: 7.33
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AKT phosphorylation in human SNU-16 cells assessed as reduction in pAKT expression at 1 to 100 nM incubated for 36 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SNU-16
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NO)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5177696
- Molecular weight: 575.71
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 126.66
- LogP: 5.1
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.09

## 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(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL3545376
- Preferred name: ERDAFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.33
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against mouse N9 cells assessed as decrease in LPS-stimulated IL-1beta production at 0.5 to 5 uM incubated for 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: N9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5195186
- Molecular weight: 428.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.23
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5199629
- Molecular weight: 446.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.23
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of FRK
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase FRK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cncc1[C@@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4526341
- Preferred name: A-108
- Molecule type: Unknown
- Molecular weight: 504.47
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.09
- LogP: 5.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

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

## Reference Molecule A Other ChEMBL Evidence
- type % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4521594
- Preferred name: BAY-1797
- Molecule type: Unknown
- Molecular weight: 416.89
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.49
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0