jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of read through activity at TP53 R213X mutant premature termination codon in human DMS-114 cells assessed as increase in production of full length p53 at up to 500 ug/ml measured after 48 hrs by capillary electrophoresis western analysis
- Assay organism: Homo sapiens
- Assay cell type: DMS-114
- Target name: Premature termination codon
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: C[C@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H]([C@@H](C)N)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4866331
- Molecule type: Unknown
- Molecular weight: 482.53
- Heavy atoms: 33
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 262.38
- LogP: -5.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

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

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

## Query Molecule B
- Canonical SMILES: C[C@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4852388
- Molecule type: Unknown
- Molecular weight: 483.52
- Heavy atoms: 33
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 256.59
- LogP: -5.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as free radical scavenging activity at 25 mg/ml by ESR method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1cc2c([nH]c3ccc(C(C)(C)C)cc32)c2c1OC(C)(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL4168742
- Molecule type: Small molecule
- Molecular weight: 319.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 25.02
- LogP: 6.11
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

## 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=NN(c2ccccc2)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL290916
- Preferred name: EDARAVONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 174.2
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 1.8
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pig cerebral cortex Na+/K+-ATPase by colorimetric microplate-based assay
- Assay organism: Sus scrofa
- Assay tissue: Cerebral cortex
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@H](O)C[C@]54O)C[C@H]3O[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL556108
- Molecule type: Small molecule
- Molecular weight: 548.63
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 151.98
- LogP: 0.97
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL502127
- Preferred name: CALACTIN
- Molecule type: Small molecule
- Molecular weight: 532.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 131.75
- LogP: 2
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against promastigote stage of Leishmania infantum MHOM/BR/1974/PP75 infected in human THP-1 cells assessed as parasite growth inhibition incubated for 72 hrs by microplate reader analysis
- Assay organism: Leishmania infantum
- Assay cell type: THP-1
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(O)cc1O)N1CCN(c2cnccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5416563
- Molecular weight: 300.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.79
- LogP: 0.85
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.85

## 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 IC50; relation =; value 21900; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2cnccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5397842
- Molecular weight: 327.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.58
- LogP: 0.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-LSD from human recombinant 5HT-7 receptor expressed in CHOK1 cell membranes after 120 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL2393246
- Molecule type: Small molecule
- Molecular weight: 396.92
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 59.07
- LogP: 3.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 497; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL2393243
- Molecule type: Small molecule
- Molecular weight: 366.9
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse assessed as convulsion at 100 mg/kg, sc measured up to 20 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1NC(=O)CCN.Cl
- Properties:
- ChEMBL ID: CHEMBL3249978
- Molecule type: Small molecule
- Molecular weight: 228.72
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 2.01
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(NC(=O)CC(C)N)c(C)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3249990
- Molecule type: Small molecule
- Molecular weight: 256.78
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3735206
- Molecule type: Small molecule
- Molecular weight: 828.14
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 174.25
- LogP: 6.67
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 530; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3735067
- Molecule type: Small molecule
- Molecular weight: 669.8
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.11
- LogP: 5.34
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA100 in absence of rat liver S9 fraction at 0.3 to 60 uM by AMES test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(OC1=C(c2cccc3ncccc23)Oc2cc3ccccc3cc2-n2cccc21)C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL5197684
- Molecular weight: 487.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.38
- LogP: 5.94
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)OC2=C(c3cccc4ncccc34)Oc3cc4ccccc4cc3-n3cccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5200300
- Molecular weight: 502.57
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.83
- LogP: 5.78
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration required to inhibit murine mammary carcinoma FM3A cells proliferation
- Assay organism: Mus musculus
- Assay cell type: FM3A
- Target name: FM3A
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1CC(COc2cc(C(=O)O)n(C)n2)(c2ccc(-c3ccccc3)cc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL317123
- Molecule type: Small molecule
- Molecular weight: 404.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: C=C1CC(COc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(=N)N)n(C)c5)n(C)c4)n(C)c3)n(C)n2)(c2ccccc2)OC1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL545022
- Molecule type: Small molecule
- Molecular weight: 800.28
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 234.41
- LogP: 3.45
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human Raji cells measured after 72 hrs by Celltiter-Glo reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2/C(C)=C(C(C)C(=O)NCc3ccccc3)c3cc(F)ccc32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4125899
- Molecule type: Small molecule
- Molecular weight: 487.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 6.13
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CSc1ccc(/C=C2/C(C)=C(C(C)C(=O)NCCN3CCNCC3)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4130275
- Molecule type: Small molecule
- Molecular weight: 465.64
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 44.37
- LogP: 4.53
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed in baculovirus expression system using biotin-labelled Ttds-YISPLKSPYKISEG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 25 mins presence of 10 uM of ATP by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: CDK9/cyclin T1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
- Properties:
- ChEMBL ID: CHEMBL4549459
- Molecule type: Unknown
- Molecular weight: 500.49
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.07
- LogP: 3.66
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 455; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
- Properties:
- ChEMBL ID: CHEMBL4552254
- Molecule type: Unknown
- Molecular weight: 510.52
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.93
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2 (unknown origin) incubated for 120 mins in presence of ATP by HotSpot kinase assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(N[C@@H]2CC[C@@H](N)C2)n2nccc2n1
- Properties:
- ChEMBL ID: CHEMBL5285499
- Molecular weight: 259.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.24
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18200; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
- Properties:
- ChEMBL ID: CHEMBL5199065
- Preferred name: ISTISOCICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 287.41
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.24
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV-1 infected in African green monkey Vero cells by plaque reduction assay
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: Vero
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: FC(F)CNc1nc(NCC(F)F)nc(NCC(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL5405654
- Molecular weight: 318.22
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 74.76
- LogP: 1.9
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 24400; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: c1ccc(CNc2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL157671
- Molecule type: Small molecule
- Molecular weight: 396.5
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 74.76
- LogP: 4.71
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: PI3-kinase p110-alpha/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## 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 % Ctrl; relation =; value 100; units %; comment Not Active
- type % Ctrl; relation =; value 103; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotection against mouse model of Alzheimer's disease at 1 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL2364628
- Preferred name: RICOLINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 433.51
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.13
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- 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: COc1ccc2[nH]cc(CCN(Cc3ccc(C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5072502
- Molecule type: Unknown
- Molecular weight: 515.57
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.12
- LogP: 4.29
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1