jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human ATM incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Serine-protein kinase ATM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 1991.92; units nM; pChEMBL 5.7

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 2.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCN1CCC2(CC1)O[C@H](CCO)Cc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4102372
- Molecule type: Small molecule
- Molecular weight: 359.55
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 4.66
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.65

## 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 Ki; relation =; value 56; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: OCC[C@H]1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
- Properties:
- ChEMBL ID: CHEMBL1169962
- Molecule type: Small molecule
- Molecular weight: 365.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 15N labelled human PD1 N66A mutant assessed as induction of dissociation of PD-1 N66A mutant/PDL1 complex by w-AIDA-NMR 1D assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: BrCc1cccc(-c2ccccc2)c1Br
- Properties:
- ChEMBL ID: CHEMBL4798121
- Molecule type: Unknown
- Molecular weight: 326.03
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 5.01
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.68

## 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: OCc1cccc(-c2ccccc2)c1F
- Properties:
- ChEMBL ID: CHEMBL4753359
- Molecule type: Unknown
- Molecular weight: 202.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.99
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(O)OC3=O)C[C@H]3O[C@]132
- Properties:
- ChEMBL ID: CHEMBL2269413
- Preferred name: MUNRONIN A
- Molecule type: Small molecule
- Molecular weight: 528.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 137.96
- LogP: 1.9
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2C(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O
- Properties:
- ChEMBL ID: CHEMBL3085392
- Preferred name: PRIEURIANIN
- Molecule type: Small molecule
- Molecular weight: 748.77
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 16
- TPSA: 228.47
- LogP: 2.12
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stabilization of 22CTA G4 DNA (unknown origin) by FRET assay
- Assay organism: Not specified
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.N=C(N)NCCNc1c2c(c(NCCNC(=N)N)c3nsnc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL5560792
- Molecular weight: 539.45
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 207.78
- LogP: 1.1
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.07

## 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: Cl.Cl.NCCNc1c2c(c(NCCN)c3[nH]nnc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL5568358
- Molecular weight: 438.32
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 151.81
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human L-428 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: L-428
- Target name: L-428
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
- Properties:
- ChEMBL ID: CHEMBL449158
- Preferred name: BRYOSTATIN 1
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 905.04
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 240.11
- LogP: 4.28
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 541.45; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL514499
- Preferred name: GW843682X
- Molecule type: Small molecule
- Molecular weight: 477.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.6
- LogP: 4.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Time dependent inhibition of CYP2D6 in human liver microsomes measured after 30 mins in absence of NADPH by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1
- Properties:
- ChEMBL ID: CHEMBL4463039
- Molecule type: Unknown
- Molecular weight: 399.38
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.29
- LogP: 3.64
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54000; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n2c1
- Properties:
- ChEMBL ID: CHEMBL3954871
- Molecule type: Small molecule
- Molecular weight: 417.37
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.29
- LogP: 3.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
- Assay organism: Influenza A virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=O)Cc1cccc2ccccc12)c1ccc(NC(=O)Cc2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL5639148
- Molecular weight: 441.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.56
- LogP: 5.17
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1180; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(NC(=O)Cc2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL5646784
- Molecular weight: 393.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.79
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human TLR7 in HEK293 cells cotransfected with SEAP reporter gene assessed as activity of SEAP incubated for 24 hrs by quanti-blue staining based SEAP reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1nc(C(F)(F)F)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4473706
- Molecule type: Unknown
- Molecular weight: 255.24
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 3.47
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 57400; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2c(c1)oc(=O)c1ncn(CC(C)C)c12
- Properties:
- ChEMBL ID: CHEMBL4558078
- Molecule type: Unknown
- Molecular weight: 313.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.27
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human wild-type His6-tagged PDE4D7 UCR1 domain (S129 residues) expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4541964
- Preferred name: ZATOLMILAST
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 405.8
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 5.64
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## 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: CCc1cc(Cc2ccc(CC(=O)NCCO)cc2)nc(-c2cccc(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4593524
- Molecule type: Unknown
- Molecular weight: 409.92
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 3.6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antivascular activity against human A2780 cells xenografted in nude mouse assessed as tumor discoloration at 200 mg/kg administered on every other day and measured after 24 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: N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL321336
- Molecule type: Small molecule
- Molecular weight: 343.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 102.18
- LogP: 3.97
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## 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: N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL4475290
- Molecule type: Unknown
- Molecular weight: 323.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.83
- LogP: 3.93
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL5569588
- Molecular weight: 429.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.33
- LogP: 4.41
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1177; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: Cc1cc(OCc2ccc(F)cc2)c2c(C)c(C)c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL5574400
- Molecular weight: 312.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: MAP/microtubule affinity-regulating kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## 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 % residual kinase activity; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in [3H]-2-DOG uptake in mouse 3T3L1 cells at 0 to 100 uM after 1 hr by liquid scintillation counting relative to vehicle-treated control
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: 3T3-L1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
- Properties:
- ChEMBL ID: CHEMBL3358630
- Molecule type: Small molecule
- Molecular weight: 570.5
- Heavy atoms: 40
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 267.29
- LogP: -3.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.15

## 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=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
- Properties:
- ChEMBL ID: CHEMBL3358632
- Molecule type: Small molecule
- Molecular weight: 408.36
- Heavy atoms: 29
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 188.14
- LogP: -0.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of beta lactamase
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL1172972
- Molecule type: Small molecule
- Molecular weight: 389.79
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.93
- LogP: 2.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## 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: Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1
- Properties:
- ChEMBL ID: CHEMBL1172020
- Molecule type: Small molecule
- Molecular weight: 397.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.67
- LogP: 2.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0