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: Growth regulatory activity in Brassica juncea assessed as inhibition of stem growth at 250 ppm after 10 days
- Assay organism: Brassica juncea
- Target name: Brassica juncea
- Target type: ORGANISM
- Target organism: Brassica juncea

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2[C@@H]3[C@](C)(CCC[C@@]3(C)O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL446602
- Preferred name: ARBUSCULIN A
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.44
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- 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: C[C@]12CCC[C@@](C)(O)[C@@H]1[C@H]1OC(=O)C(CCl)=C1CC2
- Properties:
- ChEMBL ID: CHEMBL504305
- Molecule type: Small molecule
- Molecular weight: 284.78
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.8
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ATPLITE assay: Acetyl-Histone Binding Assay. Assays were performed as described previously with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 100 mM NaCl, 0.1% BSA, pH 7.4 supplemented with 0.05% CHAPS and allowed to equilibrate to room temperature prior to addition to plates. A 24-point 1:2 serial dilution of the ligands was prepared over the range of 150-0 μM and 4 μl transferred to low-volume 384-well plates (ProxiPlate-384 Plus, PerkinElmer, USA), followed by 4 μl of HIS-tagged protein (BRD4/1, 250 nM, BRD4/2 and CREBBP, 2000 nM). Plates were scaled and incubated at room temperature for 30 minutes, before the addition of 4 μl of biotinylated peptide at equimolar concentration to the protein [peptide for BRD4(1) & BRD4(2), and BRDT: H4K5acK8acK12acK16ac, H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH; peptide for CREBBP: H3K36ac, Biotin-KSAPATGGVK(Ac)KPHRYRPGT-OH (Cambridge Research Biochemicals, UK)]. Plates were sealed and incubated for a further 30 minutes, before the addition of 4 μl of streptavidin-coated donor beads (25 μg/ml) and 4 μl nickel chelate acceptor beads (25 μg/ml) under low light conditions. Plates were foil-sealed to protect from light, incubated at room temperature for 60 minutes and read on a PHERAstar FS plate reader (BMG Labtech, Germany) using an AlphaScreen 680 excitation/570 emission filter set. IC50 values were calculated in Prism 5 (GraphPad Software, USA) after normalization against corresponding DMSO controls and are given as the final concentration of compound in the 20 μl reaction volume.
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CC#N)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCOCC1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5891913
- Molecular weight: 538.08
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.43
- LogP: 3.4
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.49

## 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; comment 1162148

## Query Molecule B
- Canonical SMILES: COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(CNS(=O)(=O)c3ccccc3)c2C)-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL5778995
- Molecular weight: 570.1
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 115.54
- LogP: 4.53
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DDR2 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
- Assay organism: Homo sapiens
- Target name: Discoidin domain-containing receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5570514
- Molecular weight: 545.61
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 4.87
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.4; units nM; pChEMBL 7.91

## Query Molecule B
- Canonical SMILES: CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5571836
- Molecular weight: 575.64
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.94
- LogP: 4.49
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 8.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial affinity towards Alpha-1 adrenergic receptor was assessed on rat aortic strips
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2
- Preferred name: PRAZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.95
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.15; units nM; pChEMBL 9.81

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4no[n+]([O-])c4C#N)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL343188
- Molecule type: Small molecule
- Molecular weight: 426.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 170.57
- LogP: -0.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: GMS-10
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL443684
- Preferred name: NAVITOCLAX
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 974.63
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 128.36
- LogP: 8.83
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26863.81; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL507361
- Preferred name: MIRDAMETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 482.2
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.82
- LogP: 2.47
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against CHO cells assessed as reduction in cell viability by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CNCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL4747559
- Molecule type: Unknown
- Molecular weight: 329.83
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 46.18
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.53

## 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 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCN)c2c1
- Properties:
- ChEMBL ID: CHEMBL494952
- Molecule type: Small molecule
- Molecular weight: 301.78
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.17
- LogP: 3.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA at 6.5 uM by CD spectroscopy
- Assay organism: Bos taurus
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CCNC(=N)Nc1ccc2cc3ccc(NC(=N)NCC)cc3nc2c1.Cl.Cl.O
- Properties:
- ChEMBL ID: CHEMBL2171692
- Molecule type: Small molecule
- Molecular weight: 440.38
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.21
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.21

## 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: CCCCCCNC(=N)Nc1ccc2cc3ccc(NC(=N)NCCCCCC)cc3nc2c1.Cl.Cl.O
- Properties:
- ChEMBL ID: CHEMBL2171696
- Molecule type: Small molecule
- Molecular weight: 552.6
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.21
- LogP: 6.44
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to polyA-polyU dsRNA (unknown origin) assessed as binding constant by UV-vis spectrophotometric method
- Assay organism: Not specified
- Target name: Poly(dA-dU)oligonucleotide
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: Cl.Cl.c1cc(OCc2cn(Cc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)o3)nn2)ccc1OCc1cn(Cc2ccc(-c3nc4cc(C5=NCCN5)ccc4[nH]3)o2)nn1
- Properties:
- ChEMBL ID: CHEMBL4552512
- Molecule type: Unknown
- Molecular weight: 873.77
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 212.3
- LogP: 5.94
- Rotatable bonds: 14
- Ring count: 11
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.1

## 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: Fc1ccc2[nH]c(-c3ccc(Cn4cc(COc5ccc(-c6ccc(OCc7cn(Cc8ccc(-c9nc%10cc(F)ccc%10[nH]9)o8)nn7)cc6)cc5)nn4)o3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4521055
- Molecule type: Unknown
- Molecular weight: 776.76
- Heavy atoms: 58
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 163.52
- LogP: 8.34
- Rotatable bonds: 13
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of p53 in human MCF7 cells assessed as increase in MDM2 mRNA expression at 6 uM incubated for 4 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Cellular tumor antigen p53
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [Se]=C=NCCC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5083624
- Molecule type: Unknown
- Molecular weight: 268.26
- Heavy atoms: 15
- Hydrogen bond acceptors: 1
- TPSA: 12.36
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.55

## 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: S=C=NCCCC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5077231
- Molecule type: Unknown
- Molecular weight: 235.4
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.36
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tubulin polymerization in human MCF7 cells by fluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CCn1c2ccncc2c2cc(C(=O)c3ccc(S(C)(=O)=O)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL1760846
- Molecule type: Small molecule
- Molecular weight: 378.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.03
- LogP: 3.84
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MER (unknown origin) by LC-MS analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Mer
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
- Properties:
- ChEMBL ID: CHEMBL4852284
- Molecule type: Unknown
- Molecular weight: 428.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 90.17
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
- Properties:
- ChEMBL ID: CHEMBL4865034
- Molecule type: Unknown
- Molecular weight: 428.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 90.17
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of STING signaling pathway in human THP-1 cells assessed as increase in TBK1 phosphorylation at 25 to 50 uM incubated for 6 hrs in the presence of cGAMP by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc(Cc2ccc(NS(N)(=O)=O)cc2)c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5413273
- Molecular weight: 344.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 107.08
- LogP: 1.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## 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: COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL5411127
- Molecular weight: 343.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.31
- LogP: 2.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at TAE expressed in human HEK293T cells coexpressing human full-length TLX/Gal4-VP 16 assessed as renilla luciferase reporter activity incubated for 14 hrs by Dual-glo luciferase
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Nuclear receptor subfamily 2 group E member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL631
- Preferred name: PROPAFENONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 341.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.56
- LogP: 3.24
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL24
- Preferred name: ATENOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.34
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.58
- LogP: 0.45
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse CD8-positive T cells in Ova- immunized C57BL/6NCrl mouse assessed as reduction in cell viability at 0.3 mg administrated on day 0 and as booster dose on day 21 followed by injection of cells to immunized mouse on day 27 in presence of 10 ug ovalbumin and measured on day 28 by flow cytometry analysis
- Assay organism: Mus musculus
- Assay cell type: CD8-positive T cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5187717
- Molecular weight: 1079.5
- Heavy atoms: 73
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 243.19
- LogP: 5.45
- Rotatable bonds: 42
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.02

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

## Query Molecule B
- Canonical SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5171475
- Molecular weight: 1079.5
- Heavy atoms: 73
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 243.19
- LogP: 5.45
- Rotatable bonds: 42
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1