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: Anticonvulsant activity against maximal electroshock-induced seizures in Swiss mouse 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=C1NS(=O)(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL310671
- Preferred name: SACCHARIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 183.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 0.12
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

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

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

## Query Molecule B
- Canonical SMILES: O=S(=O)([O-])NC1CCCCC1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL273977
- Preferred name: SODIUM CYCLAMATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 201.22
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.23
- LogP: -2.63
- Rotatable bonds: 2
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CYP3A4
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccncc2)c(-c2ccc(Cl)cc2)c2nn(C)c(=O)n21
- Properties:
- ChEMBL ID: CHEMBL3260741
- Molecule type: Small molecule
- Molecular weight: 526.91
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 87.08
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n2c1=O
- Properties:
- ChEMBL ID: CHEMBL3260740
- Molecule type: Small molecule
- Molecular weight: 512.88
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 87.08
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase/endoribonuclease IRE1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC(c2ccc(C(=O)NC3=NCCN3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL4540759
- Preferred name: BI 0054
- Molecule type: Unknown
- Molecular weight: 382.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.8
- LogP: 2.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## 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 % Control; relation =; value 60; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
- Properties:
- ChEMBL ID: CHEMBL4585920
- Preferred name: TP-020n
- Molecule type: Unknown
- Molecular weight: 520.95
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 121.52
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: HuP-T4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
- Properties:
- ChEMBL ID: CHEMBL221137
- Preferred name: EMBELIN
- Molecule type: Small molecule
- Molecular weight: 294.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 4.31
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7558.98; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1190711
- Molecule type: Small molecule
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.66
- LogP: 2.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SUP-B15 assessed as reduction in cell viability after 72 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: SUP-B15
- Target name: SUP-B15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4303625
- Molecule type: Small molecule
- Molecular weight: 461.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.16
- LogP: 4.26
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)Cc4ccccc4)ccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4442658
- Molecule type: Unknown
- Molecular weight: 460.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 5.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein-arginine deiminase type-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1910971
- Molecule type: Small molecule
- Molecular weight: 468.82
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 182.67
- LogP: 1.19
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ncc[nH]2)n1)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5564618
- Molecular weight: 557.06
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 151.44
- LogP: 4.11
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 6xHis-taged MDM2 (unknown origin) expressed in Escherichia coli Gold (DE3) assessed as observation of positive signal at 0.1 mM by STD-NMR analysis
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4649383
- Molecule type: Unknown
- Molecular weight: 908.07
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 337.26
- LogP: -0.04
- Rotatable bonds: 28
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.04

## 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: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4633039
- Molecule type: Unknown
- Molecular weight: 1021.23
- Heavy atoms: 73
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 366.36
- LogP: 0.49
- Rotatable bonds: 32
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human 5-HT1A receptor transfected in CHO cells assessed as reversal of 8-OH-DPAT-induced cAMP reduction
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCCCN2Cc3ccc4ccccc4c3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2392349
- Molecule type: Small molecule
- Molecular weight: 443.59
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.8
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## 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: COc1ccccc1N1CCN(CCCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2392351
- Molecule type: Small molecule
- Molecular weight: 479.02
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.91
- LogP: 4.85
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.66

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

## Reference Molecule A
- Canonical SMILES: CCOc1cccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)oc12
- Properties:
- ChEMBL ID: CHEMBL4794470
- Molecule type: Unknown
- Molecular weight: 371.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.15
- LogP: 3.67
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2c(N)oc3c(O)c(OC)ccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1823159
- Molecule type: Small molecule
- Molecular weight: 373.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.38
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against p53 -/- human HCT116 cells assessed as growth inhibition at 200 uM incubated for 24 hrs by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)NCCCCC(=O)Nc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2335688
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.76

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)Nc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3142664
- Molecule type: Small molecule
- Molecular weight: 505.62
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.76
- LogP: 4.76
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.35

## 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: Inhibition of radiolabeled dofetilide binding to human ERG expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C[C@H](N)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3904539
- Molecule type: Small molecule
- Molecular weight: 435.47
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 143.51
- LogP: 0.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11500; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: N[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
- Properties:
- ChEMBL ID: CHEMBL3919646
- Molecule type: Small molecule
- Molecular weight: 421.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.37
- LogP: 3.74
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial NDM-1 expressed in Escherichia coli BL21 (DE3) using meropenem as substrate incubated for 1 hr by spectrometry analysis
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)CBr
- Properties:
- ChEMBL ID: CHEMBL177837
- Preferred name: BROMOPYRUVATE
- Molecule type: Small molecule
- Molecular weight: 166.96
- Heavy atoms: 7
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 0.03
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2570; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: CN(C(=S)NN=C(c1ccccn1)c1ccccn1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2203744
- Molecule type: Small molecule
- Molecular weight: 353.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.41
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human full length N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mammosphere formation in human MCF7 cells at 2 uM after 7 days by microscopic method
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(C(=O)NCCN2CCCC2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL4210723
- Molecule type: Small molecule
- Molecular weight: 444.66
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 6.23
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.57

## 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: C=C(c1ccc(C(=O)NCCN(CC)CC)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL4203818
- Molecule type: Small molecule
- Molecular weight: 446.68
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 6.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulator activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as potentiation of acetylcholine response at 3 uM at -70 mV holding potential preincubated for 30 secs followed by co-application with acetylcholine by automated patch clamp assay
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(Cl)cc1NC(=O)C1C(c2ccc(S(N)(=O)=O)cc2)C1(CC)CC
- Properties:
- ChEMBL ID: CHEMBL4534351
- Molecule type: Unknown
- Molecular weight: 450.99
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.49
- LogP: 4.54
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## 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: CCOc1ccc(Cl)cc1NC(=O)C1C(c2ccc(S(N)(=O)=O)cc2)C1(C1CCCCC1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4465935
- Molecule type: Unknown
- Molecular weight: 559.17
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.49
- LogP: 6.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1