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 antioxidant genes expression in rat PC12 cells assessed as increase in NQO1 mRNA level at 20 uM incubated for 6 hrs by qRT-PCR method
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCCCC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1322597
- Molecule type: Small molecule
- Molecular weight: 319.36
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.07
- LogP: 2.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.78

## 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: COc1ccc(/C=C/C(=O)N2CCCC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3581512
- Molecule type: Small molecule
- Molecular weight: 245.28
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 1.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against recombinant human cAMP-dependent Protein kinase A
- Target name: cAMP-dependent protein kinase catalytic subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL308263
- Molecule type: Small molecule
- Molecular weight: 550.52
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 216.71
- LogP: 2.13
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1CC(C(=O)C(F)(F)F)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL262980
- Molecule type: Small molecule
- Molecular weight: 617.49
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 207.76
- LogP: 3.3
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Neuromodulatory activity in mouse cerebrocortical neurons assessed as inhibition of calcium oscillation
- Assay organism: Mus musculus
- Assay cell type: Cerebral cortex neuron
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC/C(=C\Cl)C/C=C/CCC(=O)NCCC(C)C
- Properties:
- ChEMBL ID: CHEMBL1950964
- Preferred name: CREDNERAMIDE B
- Molecule type: Small molecule
- Molecular weight: 285.86
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 4.8
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CCC/C(=C\Cl)C/C=C/CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1950965
- Preferred name: CREDNERIC ACID
- Molecule type: Small molecule
- Molecular weight: 216.71
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 3.72
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@@H](C1)C2
- Properties:
- ChEMBL ID: CHEMBL5188116
- Molecular weight: 670.18
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.59
- LogP: 8.18
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.1; units nM; pChEMBL 8.51

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3cc(Cl)ccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL292314
- Molecule type: Small molecule
- Molecular weight: 232.71
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 3.35
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of [3H]-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat brain membranes; NA= Not active
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL54117
- Molecule type: Small molecule
- Molecular weight: 524.23
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 7.76
- LogP: -2.85
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.21

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCC[n+]1cccc(C)c1.[I-]
- Properties:
- ChEMBL ID: CHEMBL53953
- Molecule type: Small molecule
- Molecular weight: 375.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 1.82
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human JNK2alpha2 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)Cc1cccc3[nH]nc-2c13
- Properties:
- ChEMBL ID: CHEMBL4462592
- Molecule type: Unknown
- Molecular weight: 206.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 3.13
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3355181
- Molecule type: Small molecule
- Molecular weight: 452.95
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 100.08
- LogP: 3.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PDK1 in human NCI-H1975 cells assessed as switch of pyruvate metabolism from lactate production to oxidative phosphorylation by measuring increase in basal oxygen consumption rate at 10 uM incubated for 4 hrs followed by antimycinA addition for 1 hr measured for 16 mins
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4288385
- Molecule type: Small molecule
- Molecular weight: 262.09
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 60.21
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4278654
- Molecule type: Small molecule
- Molecular weight: 292.12
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.44
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of flag-tagged CARM1 (unknown origin) methylation activity expressed in HEK293T cells assessed as downregulation of H4 expression using H3R17 peptide as substrate at 0.01 to 20 uM by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Histone-arginine methyltransferase CARM1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc(N3CCN(CCN(C)C)CC3)ncc2-c2ccoc2)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5560008
- Molecular weight: 464.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 48.64
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.54

## 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: CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5274712
- Molecular weight: 585.11
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 126.08
- LogP: 4
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
- Assay organism: Homo sapiens
- Target name: Suppressor of tumorigenicity 14 protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL327254
- Molecule type: Small molecule
- Molecular weight: 351.45
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 94.24
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 40500; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: CC1CN(Cc2cccc(C(=N)N)c2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL3780277
- Molecule type: Small molecule
- Molecular weight: 419.57
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.66
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells (ineffective)
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CC(CNC(=S)N(O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
- Properties:
- ChEMBL ID: CHEMBL308800
- Molecule type: Small molecule
- Molecular weight: 553.72
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.97
- LogP: 4.33
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.23

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL72561
- Molecule type: Small molecule
- Molecular weight: 549.76
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.09
- LogP: 4.51
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A-375 cells assessed as inhibition of cell growth incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5169607
- Molecular weight: 801.72
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 145.03
- LogP: 0.93
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1860; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5170501
- Molecular weight: 815.79
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.96
- LogP: 2.18
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL-60 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCC(=O)Oc1cc(CCc2cc(OC)c(OC)c(OC)c2)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL5566433
- Molecular weight: 718.8
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 126.44
- LogP: 6.62
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 82; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5572698
- Molecular weight: 418.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100.52
- LogP: 3.28
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TLR7/8 expressed in human PBMC cells assessed as induction of INF-alpha regulated IP-10 production at 0.1 to 32 ug/ml incubated for 12 hrs by multiplexed immunoassay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: TLR7 and TLR8
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL5085705
- Molecule type: Unknown
- Molecular weight: 366.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.19
- LogP: 2.32
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## 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: CCCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCOCC4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL5083597
- Molecule type: Unknown
- Molecular weight: 406.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.19
- LogP: 3.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SF539 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SF-539
- Target name: SF-539
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c2ccccc2c2cc(C(=O)c3ccc(C)c4ccccc34)ccc21
- Properties:
- ChEMBL ID: CHEMBL4292529
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 6.51
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.34

## 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: CCn1c2ccccc2c2cc(C(O)c3ccc(C)c4ccccc34)ccc21
- Properties:
- ChEMBL ID: CHEMBL4284603
- Molecule type: Small molecule
- Molecular weight: 365.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 25.16
- LogP: 6.36
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant AChE at 0.05 uM using acetylthiocholine as substrate by UV-visible spectrophotometric Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3nc(N)ccc3c1)C2=O
- Properties:
- ChEMBL ID: CHEMBL4240861
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.21
- LogP: 5.32
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.48

## 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: COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3ccccc3c1)C2=O
- Properties:
- ChEMBL ID: CHEMBL4242359
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.34
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1