jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
- Assay tissue: Striatum
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL329487
- Molecule type: Small molecule
- Molecular weight: 413.93
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.19
- LogP: 1.21
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.11; units nM; pChEMBL 9.96

## Query Molecule B
- Canonical SMILES: CCCCN1CCC(CNC(=O)c2ccc(N)c3[nH]cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL96667
- Molecule type: Small molecule
- Molecular weight: 329.45
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.04
- LogP: 2.39
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mushroom tyrosinase using L-tyrosine as substrate measured every 1 min for 20 mins by spectrophotometric assay
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL3754276
- Molecule type: Small molecule
- Molecular weight: 316.39
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 0.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16900; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]([C@](C)(O)CO)CC[C@]3(C(=O)O)CC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL3751902
- Molecule type: Small molecule
- Molecular weight: 520.71
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 135.29
- LogP: 4.32
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Opioid activity against delta-receptor of isolated mouse vas deferens(MVD) at 30 uM
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL31421
- Molecule type: Protein
- Molecular weight: 645.8
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 199.95
- LogP: 1.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.1; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: CN1CCC2(c3cccc(O)c3)CCCC1C2
- Properties:
- ChEMBL ID: CHEMBL285250
- Molecule type: Small molecule
- Molecular weight: 231.34
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.91
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: [Chlorella] fusca
- Target type: ORGANISM
- Target organism: [Chlorella] fusca

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL449489
- Preferred name: MYXOCHROMIDE A3
- Molecule type: Small molecule
- Molecular weight: 846.04
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 226.41
- LogP: 2.51
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.1

## 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)=CCc1c(C)c2c3c(c1O)C(=O)C1=C(C4C=CC(C)(C)OC4C=C1O)[C@]31O[C@H](C2)C(C)(C)O1
- Properties:
- ChEMBL ID: CHEMBL375049
- Preferred name: KENGANTHRANOL D
- Molecule type: Small molecule
- Molecular weight: 490.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 5.41
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccc2c(C(CO)NCCc3ccccc3)ccc(O)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4289813
- Molecule type: Small molecule
- Molecular weight: 324.38
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 85.35
- LogP: 2.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.58; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: O=c1ccc2c(C(CO)NCCc3ccccc3O)ccc(O)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4280227
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 105.58
- LogP: 1.8
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of osteoblast mineralization in mouse C3H 10T1/2 cells assessed as increase in calcium deposition at 1 uM measured after 14 days by Alizarin Red S staining based analysis
- Assay organism: Mus musculus
- Assay cell type: C3H 10T1/2
- Target name: C3H 10T1/2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc2ccccc2cc1C(=O)Nc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL5597373
- Molecular weight: 348.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.29
- LogP: 4.4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## 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(O)c1cc2ccccc2cc1C(=O)Nc1nccs1
- Properties:
- ChEMBL ID: CHEMBL5598114
- Molecular weight: 298.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.29
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MED
- Label type: binary
- Binary semantics: activity
- Assay description: Tested in vivo for minimum effective dose against herpes simplex virus-2 (HSV-2) by oral administration in female mice;not active
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCn1cc(C(=O)NO)c(=O)c2ccc(-c3ccncc3)cc21
- Properties:
- ChEMBL ID: CHEMBL289579
- Molecule type: Small molecule
- Molecular weight: 309.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 2.2
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## 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 MED; comment Not Active

## Query Molecule B
- Canonical SMILES: CCn1cc(C(=O)NN)c(=O)c2ccc(-c3ccncc3)cc21
- Properties:
- ChEMBL ID: CHEMBL40537
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.01
- LogP: 1.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RKO cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: RKO
- Target name: RKO
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5268484
- Molecular weight: 451.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.79
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## 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: 0.44

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Kunming mouse assessed as protection against subcutaneously injected metrazol-induced seizures at 300 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc3c(c2)OCO3)CCN1Cc1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL4228460
- Molecule type: Small molecule
- Molecular weight: 325.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 3.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.81

## 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=C1/C(=C/c2ccc3c(c2)OCO3)CCN1Cc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL4228702
- Molecule type: Small molecule
- Molecular weight: 343.33
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Maternal embryonic leucine zipper kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)s1
- Properties:
- ChEMBL ID: CHEMBL4584382
- Molecule type: Unknown
- Molecular weight: 305.43
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.91
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 494; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4461952
- Molecule type: Unknown
- Molecular weight: 345.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.37
- LogP: 3.27
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against U-373 MG glioblastomas using MTT colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: U-373MG ATCC
- Target name: U373 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc3c(OC)cc(OC)cc3n(CC(=O)O)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL84655
- Molecule type: Small molecule
- Molecular weight: 369.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc3c(OC)cc(OC)cc3n(CCc3nnn[nH]3)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL85691
- Molecule type: Small molecule
- Molecular weight: 407.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.15
- LogP: 2.45
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of p-AKT level at serine 473 residue in Akt1 knockout human PANC-1 cells measured after 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(C)nc5-c5ccccc5)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5282715
- Molecular weight: 560.66
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.88
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.24

## 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: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4795065
- Preferred name: Borussertib
- Molecule type: Unknown
- Molecular weight: 596.69
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.88
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against A431 cells at 100 uM
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C(=C/n1ncc2c(NC3CCCCC3)ncnc21)/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL425046
- Molecule type: Small molecule
- Molecular weight: 319.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCSc1nc(N2CCCCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL40913
- Molecule type: Small molecule
- Molecular weight: 401.97
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.84
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 integrase E138K mutant expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(O)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL34249
- Molecule type: Small molecule
- Molecular weight: 351.02
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 135.29
- LogP: 1.54
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: NC(Cc1ccc(Cl)c(Cl)c1)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3116306
- Molecule type: Small molecule
- Molecular weight: 350.03
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 141.08
- LogP: 1.5
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human p53-null HCT116 cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2c1C
- Properties:
- ChEMBL ID: CHEMBL3805669
- Molecule type: Small molecule
- Molecular weight: 517.53
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.82
- LogP: 6.33
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12700; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL191334
- Preferred name: NUTLIN-3
- Molecule type: Small molecule
- Molecular weight: 581.5
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.47
- LogP: 5.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.67