jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dog DHODH
- Assay organism: Canis lupus familiaris
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3Cl)cc2F)c1=O
- Properties:
- ChEMBL ID: CHEMBL5193591
- Molecular weight: 518.86
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.16
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.5; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)cnc(OC)c3Cl)cc2F)c1=O
- Properties:
- ChEMBL ID: CHEMBL5193821
- Molecular weight: 548.88
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 133.39
- LogP: 3.03
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: G protein-coupled receptor kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(c2ccccn2)Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4561806
- Preferred name: BTZO-4
- Molecule type: Unknown
- Molecular weight: 242.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 2.62
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.84

## 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 Kd; relation >; value 10000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4586794
- Preferred name: ABT-100
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Confirmation of Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) [Related pubchem assays: 1768, 1766, 2076 ]
- Assay organism: Homo sapiens
- Target name: Menin/Histone-lysine N-methyltransferase MLL
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc[n+](-c2nc([O-])sc2C=NNc2ccc([N+](=O)[O-])cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1425966
- Molecule type: Small molecule
- Molecular weight: 355.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.36
- LogP: 2.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 158489.3; units nM; pChEMBL 3.8; comment Inconclusive

## Query Molecule B
- Canonical SMILES: O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
- Properties:
- ChEMBL ID: CHEMBL1331211
- Molecule type: Small molecule
- Molecular weight: 468.35
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human factor 10a assessed as 25 x 10'-6M chromogenic TH substrate hydrolysis at 1 x 10'-3M
- Assay organism: Homo sapiens
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)cc3O2)cc1O
- Properties:
- ChEMBL ID: CHEMBL1651410
- Molecule type: Small molecule
- Molecular weight: 1090.95
- Heavy atoms: 67
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 27
- TPSA: 494.51
- LogP: -2.19
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.07

## 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: COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)cc3o2)cc1O
- Properties:
- ChEMBL ID: CHEMBL1651409
- Molecule type: Small molecule
- Molecular weight: 1088.93
- Heavy atoms: 67
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 27
- TPSA: 498.42
- LogP: -2.13
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of Escherichia coli ClpP assessed as increase in fluorescence intensity using beta-casein/FITC casein as substrate at 200 uM incubated for 24 hrs
- Assay organism: Escherichia coli
- Target name: ATP-dependent Clp protease proteolytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CSCC(N)=O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CSCC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5404508
- Molecular weight: 882.04
- Heavy atoms: 60
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 362.07
- LogP: -4.99
- Rotatable bonds: 28
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.04

## 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[C@H](C)[C@H](NC(=O)[C@H](CSCC(N)=O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CSCC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5427819
- Molecular weight: 824.98
- Heavy atoms: 56
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 332.97
- LogP: -4.11
- Rotatable bonds: 26
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEL cells assessed as reduction in cell viability incubated for 72 hrs by WST assay
- Assay organism: Homo sapiens
- Assay cell type: HEL
- Target name: HEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCNN2C(=O)[C@H](CO)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL5416377
- Molecular weight: 1127.4
- Heavy atoms: 81
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 286.31
- LogP: 0.95
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal FLAG-tagged PRMT5 (2 to end)/human N-terminal His-tagged MEP50 (2 to end) expressed in HEK293 cells using biotinylated H4 derived peptide as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: PRMT5/MEP50 complex
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC(CNCc1c(OCc2ccccc2)ccc2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4128989
- Molecule type: Small molecule
- Molecular weight: 383.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: OCCNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1622291
- Molecule type: Small molecule
- Molecular weight: 341.84
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 4.15
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HT-29 cells at 30 uM after 24 to 48 hrs by acridine orange/propidium iodide dye exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3086600
- Molecule type: Small molecule
- Molecular weight: 512.78
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 6.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.32

## 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: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL201515
- Preferred name: MASLINIC ACID
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.2
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ at 400 uM by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacylase sirtuin-5, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl)n2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5420622
- Molecular weight: 561.07
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 154.58
- LogP: 3.77
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3475; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL5424599
- Molecular weight: 501.02
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 136.12
- LogP: 3.75
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn3c(N)c2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4747714
- Molecule type: Unknown
- Molecular weight: 447.48
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 190.9
- LogP: 2.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3534; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cn3nc(N)c(/N=N/c4ccc(S(N)(=O)=O)cc4)c3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4784840
- Molecule type: Unknown
- Molecular weight: 395.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 143.99
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human REH cells measured after 72 hrs by CellTiter-Glo reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: REH
- Target name: REH
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ccc(/C=C2/C(C)=C(C(C)C(=O)NCCN3CCCC3)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4129056
- Molecule type: Small molecule
- Molecular weight: 450.62
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.34
- LogP: 5.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: CSc1ccc(/C=C2/C(C)=C(C(C)C(=O)N(C)CCCN(C)C)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4127112
- Molecule type: Small molecule
- Molecular weight: 452.64
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 5.92
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SOS1 in human Calu-1 cells assessed as reduction in pERK level incubated for 24 hrs by HTRF analysis
- Assay organism: Homo sapiens
- Assay cell type: Calu-1
- Target name: Son of sevenless homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4535474
- Preferred name: BAY-293
- Molecule type: Unknown
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL5560695
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of oxidative stress in potoroo PtK2 cells assessed as hole in the endoplasmic reticulum after 24 hrs by immunofluorescence microscopic analysis
- Assay organism: Potorous tridactylus
- Assay cell type: PtK2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=C(SCCC(=O)OC(C[Se]C2=C(C)C(=O)c3ccccc3C2=O)C(=O)NCCCCCC(=O)OCc2ccccc2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL2179414
- Molecule type: Small molecule
- Molecular weight: 800.79
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 149.98
- LogP: 6.27
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- 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: CC1=C([Se]CC(OC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL2179415
- Molecule type: Small molecule
- Molecular weight: 581.52
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 148.1
- LogP: 2.17
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DBTRG cells containing TCF-luciferase/TA-renilla luciferase assessed as inhibition of TCF-luciferase reporter activity after 24 hrs by firefly luciferase single reporter assay
- Assay organism: Homo sapiens
- Assay cell type: DBTRG
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(C(=O)[C@H]2CC[C@H](Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3422614
- Molecule type: Small molecule
- Molecular weight: 412.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 95.48
- LogP: 1.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.82

## 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 20040; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COCC(=O)N1CCN(C(=O)[C@H]2CC[C@H](Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3422615
- Molecule type: Small molecule
- Molecular weight: 442.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 104.71
- LogP: 0.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCC3)c(=O)n3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL2204290
- Molecule type: Small molecule
- Molecular weight: 455.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.5
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.64

## 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: CN1[C@@H]2CC[C@H]1C[C@@H](CC(C(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL2308786
- Molecule type: Small molecule
- Molecular weight: 438.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 5.55
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0