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: Effective concentration required to inhibit HIV-1 IIIB in MT-4 cell culture
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CN1C(=O)CN(C(=O)NC2=CS(=O)(=O)O[C@@]23[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n2cc(C)c(=O)n(C)c2=O)[C@@H]3O[Si](C)(C)C(C)(C)C)C1=O
- Properties:
- ChEMBL ID: CHEMBL3143697
- Molecule type: Small molecule
- Molecular weight: 816.05
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 211.08
- LogP: 2.64
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2115411
- Molecule type: Small molecule
- Molecular weight: 589.86
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 151.94
- LogP: 3.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
- Assay organism: Oryctolagus cuniculus
- Target name: Glycogen phosphorylase, muscle form
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC(C)N(C(=O)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3353973
- Molecule type: Small molecule
- Molecular weight: 334.37
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 139.56
- LogP: -2.45
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- 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; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3322319
- Molecule type: Small molecule
- Molecular weight: 373.41
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 119.25
- LogP: -0.27
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium vivax trophozoites infected in human erythrocytes assessed as growth inhibition by microscopic analysis using giemsa staining
- Assay organism: Plasmodium vivax
- Target name: Plasmodium vivax
- Target type: ORGANISM
- Target organism: Plasmodium vivax

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
- Properties:
- ChEMBL ID: CHEMBL1630
- Molecule type: Small molecule
- Molecular weight: 392.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25.2; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
- Properties:
- ChEMBL ID: CHEMBL35228
- Preferred name: PYRONARIDINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 518.06
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 73.75
- LogP: 6.09
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 8.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human NCI-H358 cells assessed as change in phenotypic response measured after prolonged treatment
- Assay organism: Homo sapiens
- Assay cell type: NCI-H358
- Target name: NCI-H358
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(N)nc1OCC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3781661
- Molecule type: Small molecule
- Molecular weight: 195.27
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.03
- LogP: 1.79
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.78

## 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: Cc1cnc(N)nc1OCC(C)(C)CO
- Properties:
- ChEMBL ID: CHEMBL3780032
- Molecule type: Small molecule
- Molecular weight: 211.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.26
- LogP: 0.76
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y2 receptor
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1162193
- Molecule type: Small molecule
- Molecular weight: 710.33
- Heavy atoms: 45
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 17
- TPSA: 357.92
- LogP: -4.31
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2113401
- Molecule type: Small molecule
- Molecular weight: 870.29
- Heavy atoms: 53
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 21
- TPSA: 450.98
- LogP: -4.07
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HCT-116 cells assessed as reduction in cell viability incubated for 48 hrs 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: CN(C)c1ccc(/C=N/c2nnc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5614310
- Molecular weight: 426.52
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 131.53
- LogP: 0.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14400; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(/C=N/c2nnc(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5614039
- Molecular weight: 426.52
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 131.53
- LogP: 0.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of L3 larval stage of Onchocerca volvulus chitinase using 4-methylumbelliferyl-N-N'-N''-beta-chitotrioside as substrate assessed as release of 4-methylumbelliferone at 10 uM measured for 10 mins by fluorescence assay
- Assay organism: Onchocerca volvulus
- Assay tissue: Larval stage
- Target name: Chitinase
- Target type: SINGLE PROTEIN
- Target organism: Onchocerca volvulus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3ccnc(C)c3n(Cc3ccc(Cl)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3577756
- Molecule type: Small molecule
- Molecular weight: 336.82
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 5.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.51

## 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: Cc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(C(F)(F)F)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3577746
- Molecule type: Small molecule
- Molecular weight: 421.26
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 0
- TPSA: 19.67
- LogP: 1.99
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Intrinsic activity
- Label type: binary
- Binary semantics: activity
- Assay description: Intrinsic activity at human M4 mAChR expressed in FIpIn-CHO cells assessed as ERK1/2 phosphorylation after 6 mins by Alphascreen assay in the presence of ACh
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC(=O)Nc1c(C(=O)NC2CC2)sc2nc(OC)c(Cl)c(C)c12
- Properties:
- ChEMBL ID: CHEMBL3769529
- Molecule type: Small molecule
- Molecular weight: 409.94
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 4.68
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.62

## 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 Intrinsic activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCC(=O)Nc1c(C(=O)NC2CC2)sc2nc(OC)c(Cl)c(C)c12
- Properties:
- ChEMBL ID: CHEMBL3770719
- Molecule type: Small molecule
- Molecular weight: 381.89
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 3.9
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate assessed as pyruvate production after 10 mins by microplate reader analysis
- Assay organism: Yersinia enterocolitica
- Target name: Salicylate synthetase, Irp9
- Target type: SINGLE PROTEIN
- Target organism: Yersinia enterocolitica

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1327774
- Molecule type: Small molecule
- Molecular weight: 337.31
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 141
- LogP: 1.59
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cc(S(=O)(=O)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL3343824
- Molecule type: Small molecule
- Molecular weight: 430.26
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 247.16
- LogP: 1.56
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
- 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: CN(C)CCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL1915642
- Molecule type: Small molecule
- Molecular weight: 443.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.85
- LogP: 4.39
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(CN2CCC2)nc2c1oc1ccc(Br)cc12
- Properties:
- ChEMBL ID: CHEMBL2035632
- Molecule type: Small molecule
- Molecular weight: 334.17
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 2.64
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Structural capsid protein
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CON(C)C(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3770739
- Molecule type: Small molecule
- Molecular weight: 385.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.24
- LogP: 4.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37000; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1420370
- Molecule type: Small molecule
- Molecular weight: 370.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Hypoglycemic activity in ICR mouse assessed as decrease in elevated postprandial blood glucose level at 20 mg/kg, po administered 30 mins prior to glucose challenge measured after 30 mins by OGTT
- Assay organism: Mus musculus
- Assay tissue: Blood
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCCOc1cc(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12
- Properties:
- ChEMBL ID: CHEMBL3594389
- Molecule type: Small molecule
- Molecular weight: 398.41
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.2
- LogP: 4.29
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## 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(O)CCCCCCCOc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL3594378
- Molecule type: Small molecule
- Molecular weight: 412.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.2
- LogP: 4.68
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dog left ventricle sarcoplasmic reticulum bound low-Km c-AMP phosphodiesterase
- Assay organism: Canis lupus familiaris
- Target name: Phosphodiesterase; PDE3 & PDE4
- Target type: SELECTIVITY GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1NC(=O)NN=C1c1ccc2c(c1)C(C)(C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL417529
- Molecule type: Small molecule
- Molecular weight: 272.31
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 82.59
- LogP: 1.32
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CC1OC(=O)NN=C1c1ccc2c(c1)C(C)(C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL49000
- Molecule type: Small molecule
- Molecular weight: 273.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.79
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CHK1
- Target name: Serine/threonine-protein kinase Chk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4cc(Cl)sc4c32)N1
- Properties:
- ChEMBL ID: CHEMBL481495
- Molecule type: Small molecule
- Molecular weight: 335.78
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.37
- LogP: 1.17
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: N#Cc1csc2c3c([nH]c12)C(=O)NCC/C3=C1/NC(N)=NC1=O
- Properties:
- ChEMBL ID: CHEMBL480187
- Molecule type: Small molecule
- Molecular weight: 326.34
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 136.16
- LogP: 0.39
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse CT26.WT cells measured after 8 days
- Assay organism: Mus musculus
- Assay cell type: CT26.WT
- Target name: CT26.WT
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## 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: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7