jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of supercoiled pBR322 DNA (unknown origin) cleavage assessed as relaxation of supercoiled plasmid incubated for 1 hr in presence of DTT by SYBR I Green staining based agarose gel electrophoresis analysis
- Assay organism: Not specified
- Target name: Supercoiled DNA
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](O)[C@@](C)(O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1c(ccc(OC)c1O)C4=O
- Properties:
- ChEMBL ID: CHEMBL5557688
- Molecular weight: 573.51
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 195.38
- LogP: -0.14
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 248.5; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: COc1cc(Br)c2c(c1O)C(=O)c1c3c(cc(O)c1C2=O)[C@@]12O[C@@]1([C@@H](C)O)[C@H](C#C/C=C\C#C[C@H]2O)N3
- Properties:
- ChEMBL ID: CHEMBL5560250
- Molecular weight: 564.34
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 148.85
- LogP: 1.72
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: Binding affinity (Ki) of compounds was measured by inhibition of radioligand binding to membranes from CHO cells expressing human M1, M2, M3, M4 and M5 receptors. Membranes were prepared by nitrogen cavitation and differential centrifugation as previously described (Hoare et al., Mol. Pharmacol. 2003 March; 63(3): 751-65). The radioligand employed was tritiated N-methylscopolamine, used at a concentration of 1.5 nM. A dose-response of twelve concentrations of compound was used, ranging from 10 Î¼M to 32 Î¼M. The assay buffer was 50 mM HEPES, 100 mM NaCl, 5 mM MgCl2, 1 mM ethylenediaminetetraacetic acid, pH-adjusted to pH 7.4.
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5751712
- Molecular weight: 500.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 6.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 550; units nM; pChEMBL 6.26; comment 1049592

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(c2ccc(C#N)cn2)CCC1C(=O)NCCC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5914361
- Molecular weight: 445.61
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.26
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for antagonist activity toward NK-1 receptor in guinea pig ileum against the agonist eledoisin
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H]1C(=O)N[C@@H](CCSCCSCC[C@@H]2NC(=O)[C@H](CC(C)C)N3C=C[C@@H](NC(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCC(N)=O)NC2=O)C3=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C=CN1C2=O
- Properties:
- ChEMBL ID: CHEMBL3349687
- Molecule type: Small molecule
- Molecular weight: 1599.95
- Heavy atoms: 114
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 16
- TPSA: 431.8
- LogP: 2.8
- Rotatable bonds: 27
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL3349688
- Molecule type: Small molecule
- Molecular weight: 800.98
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 215.9
- LogP: 1.52
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreact/kinact)
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)C2=O
- Properties:
- ChEMBL ID: CHEMBL430157
- Molecule type: Small molecule
- Molecular weight: 603.48
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 120.91
- LogP: 3.46
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.07; units nM; pChEMBL 10.15

## Query Molecule B
- Canonical SMILES: CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
- Properties:
- ChEMBL ID: CHEMBL11874
- Molecule type: Small molecule
- Molecular weight: 474.32
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 99.21
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 10.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin D
- Assay organism: Homo sapiens
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(Nc4cnc(C5CC5)nc4)c3Cl)CC2=O)CCO1
- Properties:
- ChEMBL ID: CHEMBL5204196
- Molecular weight: 468.99
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.23
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 215; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: C[C@@]1(c2cccc(Nc3ccc(C4CC4)nc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1
- Properties:
- ChEMBL ID: CHEMBL5208335
- Molecular weight: 453.97
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.34
- LogP: 4.51
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL563824
- Molecule type: Small molecule
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.04
- LogP: 4.64
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## 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: Cc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
- Properties:
- ChEMBL ID: CHEMBL3318980
- Molecule type: Small molecule
- Molecular weight: 283.76
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.19
- LogP: 3.77
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Mnk1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(C)cc1Nc1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL5180079
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.72
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 740; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: Nc1cccc2c1cnn2-c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL5173114
- Molecular weight: 250.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.41
- LogP: 1.88
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of rat GABA alpha-1-beta-2-gamma-2 receptor expressed in xenopus oocytes assessed as potentiation of chloride current at 100 uM after 90 secs by two microplate electrode voltage clamp assay
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1087296
- Preferred name: TRICHOSTACHINE
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.63

## 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: O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL43185
- Preferred name: PIPERINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
- Target name: Casein kinase I isoform gamma-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
- Properties:
- ChEMBL ID: CHEMBL592030
- Molecule type: Small molecule
- Molecular weight: 439.55
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.43
- LogP: 4.79
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 Ki; relation >; value 6309.57; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
- Properties:
- ChEMBL ID: CHEMBL379835
- Molecule type: Small molecule
- Molecular weight: 325.75
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.05
- LogP: 3.54
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2oc(=O)c(C(=O)O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL568416
- Molecule type: Small molecule
- Molecular weight: 220.18
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.74
- LogP: 1.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2cc(CO)ccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL567896
- Molecule type: Small molecule
- Molecular weight: 234.21
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.74
- LogP: 1.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of WNT pathway activation in human LS174T cells expressing beta-catenin mutant
- Assay organism: Homo sapiens
- Assay cell type: LS174T
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3798382
- Molecule type: Small molecule
- Molecular weight: 410.91
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.07
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL3408213
- Molecule type: Small molecule
- Molecular weight: 421.93
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.05
- LogP: 3.91
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells incubated for 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3ccccc3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4857512
- Molecule type: Unknown
- Molecular weight: 590.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.58
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3cccc5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4846214
- Molecule type: Unknown
- Molecular weight: 626.69
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.58
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIM1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCN1CCN(CCN2c3ccncc3Oc3ccc(Br)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5570349
- Molecular weight: 418.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 57.86
- LogP: 2.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13
- Properties:
- ChEMBL ID: CHEMBL4869696
- Molecule type: Unknown
- Molecular weight: 529.6
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.17
- LogP: 4.47
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity in H2O2-induced human SH-SY5Y cells assessed as reduction in intracellular ROS level at 10 uM pretreated for 30 mins followed by H2O2 stimulation and measured after 90 mins by DHR dye based microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## 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(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL5394272
- Molecular weight: 533.12
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.33
- LogP: 6.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IMPDH in mouse L1210 cells assessed as formation of [2,8-3H]hypoxanthine from [2,8-3H]IMP after 20 to 60 mins
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ncn(CC=C2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL2036521
- Molecule type: Small molecule
- Molecular weight: 504.5
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 115.18
- LogP: 3.54
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: NC(=O)c1ncn(CCC2(O)NC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2036523
- Molecule type: Small molecule
- Molecular weight: 491.5
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 171.79
- LogP: 0.93
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4