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: Antifungal activity against Penicillium funiculosum at 0.5% (w/v) concentration by disc diffusion method
- Assay organism: Talaromyces funiculosus
- Target name: Talaromyces funiculosus
- Target type: ORGANISM
- Target organism: Talaromyces funiculosus

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c(Cl)c(C=O)c(/C=C/O)nc12
- Properties:
- ChEMBL ID: CHEMBL390688
- Molecule type: Small molecule
- Molecular weight: 247.68
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.65

## 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: Cc1cccc2c(Cl)c3c(nc12)C=CNN=C3
- Properties:
- ChEMBL ID: CHEMBL244655
- Molecule type: Small molecule
- Molecular weight: 243.7
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.28
- LogP: 3.1
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL1213033
- Preferred name: APRINDINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 322.5
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 15000; units nM; pChEMBL 4.82; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL24828
- Preferred name: VANDETANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 475.36
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.74
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
- Assay organism: Mus musculus
- Assay cell type: RAW 264
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCN(C)CCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
- Properties:
- ChEMBL ID: CHEMBL5081964
- Molecule type: Unknown
- Molecular weight: 595.75
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 136.63
- LogP: 2.96
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.41

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.58; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCOCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
- Properties:
- ChEMBL ID: CHEMBL5071394
- Molecule type: Unknown
- Molecular weight: 582.71
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 133.83
- LogP: 3.28
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Swiss albino Mus musculus (mouse) assessed as protection against subcutaneous pentylenetetrazol-induced seizures at 20 mg/kg, ip after 0.5 hr
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCC(=O)NC1=CC(=O)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2296224
- Molecule type: Small molecule
- Molecular weight: 243.26
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 1.71
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.82

## 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)CC(=O)NC1=CC(=O)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2296226
- Molecule type: Small molecule
- Molecular weight: 257.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 1.96
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cc(=O)oc2cc(O)ccc12)N/N=C1\SCC(=O)N1c1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL3322162
- Molecule type: Small molecule
- Molecular weight: 514.56
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.1
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 65300; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCCNc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL3322160
- Molecule type: Small molecule
- Molecular weight: 471.56
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.46
- LogP: 4.48
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL145849
- Molecule type: Small molecule
- Molecular weight: 472.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.21
- LogP: 4.06
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: O[C@H]1Cc2ccccc2C1NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL143894
- Molecule type: Small molecule
- Molecular weight: 456.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82
- LogP: 3.39
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2058 cells harboring BRAF V600E/PTEN null mutation assessed as reduction in cell viability incubated for 72 hrs by CellTitre-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: A2058
- Target name: A2058
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O/N=C1/C(=C2/C(=O)Nc3cc(Br)ccc32)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL430226
- Preferred name: 6-BROMOINDIRUBIN-3'-ACETOXIME
- Molecule type: Small molecule
- Molecular weight: 398.22
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.79
- LogP: 3.51
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 361; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL362558
- Preferred name: LY-2090314
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 512.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.95
- LogP: 3.42
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PTP1B using pNNP as substrate after 30 mins
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2cccc(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4165140
- Molecule type: Small molecule
- Molecular weight: 600.69
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 153.32
- LogP: 4.84
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 981; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc(NC(=O)NCc2cc(OCC)c(NS(C)(=O)=O)cc2OCC)cc1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4161546
- Molecule type: Small molecule
- Molecular weight: 537.64
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 141.29
- LogP: 4.14
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human GFP-fused ERalpha LBD (301 to 553 residues) expressed in human U2O2 cells assessed as downregulation of 17beta-estradiol-induced transcription at 5 uM preincubated for 4 hrs followed by E2 addition measured after 20 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)C(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CNC(=O)C(CC(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(N)=O)NC(=O)C(CC(C)(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4094114
- Molecule type: Small molecule
- Molecular weight: 1434.76
- Heavy atoms: 102
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 16
- TPSA: 574.97
- LogP: -2.76
- Rotatable bonds: 36
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## 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@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4072430
- Molecule type: Small molecule
- Molecular weight: 1456.76
- Heavy atoms: 104
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 18
- TPSA: 561.56
- LogP: -1.06
- Rotatable bonds: 48
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory of TIE2
- Target name: Angiopoietin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12
- Properties:
- ChEMBL ID: CHEMBL237127
- Molecule type: Small molecule
- Molecular weight: 361.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.11
- LogP: 4.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## 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: Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(CN4CCOCC4)n3)c(S(C)(=O)=O)cc12
- Properties:
- ChEMBL ID: CHEMBL399208
- Molecule type: Small molecule
- Molecular weight: 510.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 104.65
- LogP: 4.35
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human HEK293 cells at 5 uM and 4 degree C after 16 hrs by FACS analysis relative to 37 degree C
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4548793
- Molecule type: Unknown
- Molecular weight: 1368.81
- Heavy atoms: 69
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.88
- LogP: -0.2
- Rotatable bonds: 17
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.08

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4586028
- Molecule type: Unknown
- Molecular weight: 1424.92
- Heavy atoms: 73
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.88
- LogP: 1.36
- Rotatable bonds: 21
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: P2Y purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3092615
- Molecule type: Small molecule
- Molecular weight: 486.49
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.72
- LogP: 6.18
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CC(C)(C)CN1CCC(c2ccccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3092631
- Molecule type: Small molecule
- Molecular weight: 542.6
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.72
- LogP: 7.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human AChR alpha7 transfected in rat GH3 cells assessed as decrease in epibatidine-induced calcium influx incubated for 1 hr by fluo-4 dye based assay
- Assay organism: Homo sapiens
- Assay cell type: GH3
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)N[C@@H]2Cc3c([nH]c4ccccc34)[C@]3(C)CC[C@H]1C[C@H]23
- Properties:
- ChEMBL ID: CHEMBL4463817
- Molecule type: Unknown
- Molecular weight: 294.44
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 4.15
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.75

## 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 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CC1=CC[C@@H]2C[C@H]1[C@@H](c1ccnc3ccccc13)NC2(C)C
- Properties:
- ChEMBL ID: CHEMBL4461511
- Molecule type: Unknown
- Molecular weight: 292.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 4.63
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at RXR-LXR heterodimer in human THP1 cells assessed as induction of ABCA1 mRNA
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C/C(=O)O)ccc3OC)cc21
- Properties:
- ChEMBL ID: CHEMBL246805
- Molecule type: Small molecule
- Molecular weight: 393.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 975; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1OCC(F)(F)F)N(C(C)C)C(=O)CC2(C)C
- Properties:
- ChEMBL ID: CHEMBL247819
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 6.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC-3 cells assessed as cell growth inhibition incubated for 2 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)c1
- Properties:
- ChEMBL ID: CHEMBL5218580
- Molecular weight: 368.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.35
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2640; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(/C=C/C(=O)Nc2sc3c(c2C#N)CCC3)c1
- Properties:
- ChEMBL ID: CHEMBL5220468
- Molecular weight: 354.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.35
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 5.87