jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ATF2 phosphorylation
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N/C(=N\[N+](=O)[O-])N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
- Properties:
- ChEMBL ID: CHEMBL221271
- Molecule type: Small molecule
- Molecular weight: 318.25
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 162.19
- LogP: 1.28
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(Oc1ccc(/C=C2/NC(=S)NC2=O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL220167
- Molecule type: Small molecule
- Molecular weight: 292.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 0.88
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of AG6000 cells by SRB assay in presence of dipyridamole
- Assay organism: Homo sapiens
- Assay cell type: AG6000
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL231312
- Molecule type: Small molecule
- Molecular weight: 571.86
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 185.42
- LogP: 2.51
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-2 adrenergic receptor
- Assay cell type: CHO
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL431048
- Molecule type: Small molecule
- Molecular weight: 697.78
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 186.4
- LogP: 2.79
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 454; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL327519
- Molecule type: Small molecule
- Molecular weight: 659.85
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 169.33
- LogP: 4.19
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE5A (unknown origin)
- Assay organism: Homo sapiens
- Target name: cGMP-specific 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccn4)C3)csc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3403372
- Molecule type: Small molecule
- Molecular weight: 411.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.12
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4cccc(C)n4)C3)csc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3403346
- Molecule type: Small molecule
- Molecular weight: 425.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.12
- LogP: 3.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AMPK in human Glioblastoma stem cell assessed as increase in AMPK phosphorylation level at 500 nM measured after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: Glioblastoma stem cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL5427088
- Molecular weight: 569.89
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.02
- LogP: 8.2
- Rotatable bonds: 31
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COCCOCCOCCOCCCCCCCCCCCCNC(=O)c1csc(C)c1
- Properties:
- ChEMBL ID: CHEMBL5400309
- Molecular weight: 471.7
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.02
- LogP: 5.38
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human BGC823 cells
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCC1=C[C@]2(O)C[C@H](C(C)(C)O)OC2=CC1=O
- Properties:
- ChEMBL ID: CHEMBL565015
- Molecule type: Small molecule
- Molecular weight: 250.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.25
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC[C@]1(C[C@H](O)C(C)(C)O)C=C2OCOC2=CC1=O
- Properties:
- ChEMBL ID: CHEMBL561063
- Preferred name: ILLIOLIGANONE C
- Molecule type: Small molecule
- Molecular weight: 280.32
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 1.43
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Muscarinic acetylcholine receptor M4
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL71531
- Molecule type: Small molecule
- Molecular weight: 441.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.68
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9.05; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: COc1ccc([S@+]([O-])c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2115126
- Molecule type: Small molecule
- Molecular weight: 436.62
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.32
- LogP: 5.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Allosteric inhibition of H+ ATPase pma1 isoform by measuring NADP-coupled ATPase activity in presence of 1 mM ATP by spectrophotometry method
- Assay organism: Saccharomyces cerevisiae
- Target name: Plasma membrane ATPase 1
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)

## Reference Molecule A
- Canonical SMILES: OC(Cn1ccnc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL5282411
- Molecular weight: 360.24
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.98
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78000; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: OC(CN1CCOCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL4548520
- Molecule type: Unknown
- Molecular weight: 379.29
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.63
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PI3K/AKT/AMPK in rat L6 cells transfected with mOrange dye-based IRAP assessed as increase in GLUT4 translocation at 25 uM measured every 5 mins for 30 mins post 30 mins AMPK inhibitor compound C treatment by confocal microscopic analysis
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)c1cc(O)c2oc3c(O)cccc3c(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL4097066
- Molecule type: Small molecule
- Molecular weight: 312.32
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc(CC=C(C)C)c(O)c(O)c3oc12
- Properties:
- ChEMBL ID: CHEMBL4214319
- Molecule type: Small molecule
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 4.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AMPKalpha in rat L6 cells assessed as phosphorylation at Thr172 after 40 mins to 24 hrs by Western blot analysis
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nccs1
- Properties:
- ChEMBL ID: CHEMBL344760
- Preferred name: AMINOTHIAZOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 100.15
- Heavy atoms: 6
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.91
- LogP: 0.73
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## 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: SC1=NCCS1
- Properties:
- ChEMBL ID: CHEMBL2398099
- Molecule type: Small molecule
- Molecular weight: 119.21
- Heavy atoms: 6
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 12.36
- LogP: 1.02
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5269346
- Molecular weight: 529.8
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.53
- LogP: 6.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5370; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: Nc1ccccc1C(=O)Nn1c(-c2ccc(Cl)cc2)cs/c1=N/c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5289222
- Molecular weight: 465.92
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.55
- LogP: 4.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Vaccinia virus in HFF cells
- Assay organism: Vaccinia virus
- Assay cell type: HFF
- Target name: Vaccinia virus
- Target type: ORGANISM
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL200935
- Preferred name: DEAZANEPLANOCIN A
- Molecule type: Small molecule
- Molecular weight: 262.27
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.79
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## 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 EC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv infected in human monocyte-derived macrophages assessed as reduction of colony forming unit at 16 ug/ml after 3 weeks by broth microdilution method
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CN1CCCCC1CCn1ccc2ccc(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL3593724
- Molecule type: Small molecule
- Molecular weight: 321.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.17
- LogP: 4.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## 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: CN1CCCCC1CCn1c2ccccc2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3593723
- Molecule type: Small molecule
- Molecular weight: 292.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.17
- LogP: 4.67
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RAS/MEK/ERK signalling in human A549 cells assessed as decrease in phosphorylated MEK1/2 level at 4 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)N1/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SCC1(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3818310
- Molecule type: Small molecule
- Molecular weight: 420.81
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 5.44
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: OC1(C(F)(F)F)CS/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)N1Cc1cccs1
- Properties:
- ChEMBL ID: CHEMBL3818356
- Molecule type: Small molecule
- Molecular weight: 460.85
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.83
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-N87 cells assessed as decrease in cell viability after 4 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-N87
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3911210
- Molecule type: Small molecule
- Molecular weight: 729.99
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 147.24
- LogP: 5.03
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.19

## 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 9.76; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3902188
- Molecule type: Small molecule
- Molecular weight: 727.97
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 156.03
- LogP: 4.83
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.23