jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL2036753
- Molecule type: Small molecule
- Molecular weight: 461.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.82
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: CCN1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL2036773
- Molecule type: Small molecule
- Molecular weight: 401.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.05
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL168276
- Preferred name: 3,5-DINITROCATECHOL (OR-486)
- Molecule type: Small molecule
- Molecular weight: 200.11
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 126.74
- LogP: 0.91
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 44668.4; units nM; pChEMBL 4.35; comment Inconclusive

## Query Molecule B
- Canonical SMILES: Cl.Fc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL584269
- Molecule type: Small molecule
- Molecular weight: 370.82
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.98
- LogP: 5.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C8 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
- Properties:
- ChEMBL ID: CHEMBL3315061
- Molecule type: Small molecule
- Molecular weight: 518.55
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.85
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
- Properties:
- ChEMBL ID: CHEMBL3315062
- Molecule type: Small molecule
- Molecular weight: 559.62
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.54
- LogP: 5.11
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human MDA-MB-157 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-157
- Target name: MDA-MB-157
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL521851
- Preferred name: PICTILISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 513.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.55
- LogP: 2.15
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2820.23; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CNE2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CNE-2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1c(C)cc(C)c2c1C(=O)C(=O)c1c(-c3ccc(C)cc3)coc1-2
- Properties:
- ChEMBL ID: CHEMBL575845
- Molecule type: Small molecule
- Molecular weight: 373.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.38
- LogP: 4.88
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1c(C)cc(C)c2c1C(=O)C(=O)c1c(-c3ccc(Cl)cc3)csc1-2
- Properties:
- ChEMBL ID: CHEMBL574313
- Molecule type: Small molecule
- Molecular weight: 409.89
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.24
- LogP: 5.69
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity at 5-HT2C receptor by radioligand displacement assay
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL1946258
- Molecule type: Small molecule
- Molecular weight: 413.97
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 36.44
- LogP: 5.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1ccc(N2CCCN(Cc3nc4ccccc4s3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1946256
- Molecule type: Small molecule
- Molecular weight: 357.91
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 19.37
- LogP: 4.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: Btk and Other Kinases: Btk kinase activity was determined using a homogenous time resolved fluorescence (HTRF) methodology. Measurements were performed in a reaction volume of 15 μL using 384-well assay plates. Kinase enzyme, inhibitor, ATP and 1 μM peptide substrate were incubated in a reaction buffer compose of Hepes50 mM (pH7.0), NaN3 0.02%, BSA 0.01%, Orthocanadate 0.1 mM. After one hour, the kinase reaction was quenched by the addition of Eμ-labeled antibody and XL-665 in 1×Detection buffer containing 60 mM EDTA (Cisbio), and the mixture was allowed to incubate for one hour. The HTRF signal was measured on a multimode plate reader (EnVision® Multilabel Reader, Perkin Elmer) with an excitation wavelength (2Ex) of 330 nm and detection wavelengths (λEm) of 615 and 665 nm. Activity was determined by the ratio of the fluorescence at 665 nm to that at 615 nm. For each compound, enzyme activity as measured at various concentrations of compound, Negative control reactions were performed in the absence of inhibitor in two replicates and eight no enzyme controls were used to determine baseline fluorescence levels.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ITK/TSK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12
- Properties:
- ChEMBL ID: CHEMBL5926724
- Molecular weight: 458.49
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.96
- LogP: 5.19
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 1003745

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(F)c3F)cc2)c2cnccn12
- Properties:
- ChEMBL ID: CHEMBL5929019
- Molecular weight: 446.46
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.73
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of Bacillus cereus collagenase unit ColQ1 at 0.12 uM using quenched fluorescent FSI-1 as substrate incubated for 2 min by rapid dilution assay
- Assay organism: Bacillus cereus
- Target name: Collagenase ColQ1
- Target type: SINGLE PROTEIN
- Target organism: Bacillus cereus

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(Cc2ccccc2)C(=O)NO)nn1
- Properties:
- ChEMBL ID: CHEMBL5191074
- Molecular weight: 466.5
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 147.47
- LogP: 1.3
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.19

## 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: CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn1
- Properties:
- ChEMBL ID: CHEMBL5187038
- Molecular weight: 432.48
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 147.47
- LogP: 1.1
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in immunocompetent BALB/c nude mouse xenografted with human A549 cells assessed as effect on heart damage or inflammation at 30 mg/kg, iv administered after 29 consecutive days measured hematoxylin-eosin staining based fluorescence microscopy
- Assay organism: Mus musculus
- Assay tissue: Heart
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)c1cccc(Cn2cc(CCOC(=O)c3cccc(Cn4nnc5c4C(=O)c4ccccc4C5=O)c3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4646521
- Molecule type: Unknown
- Molecular weight: 860.88
- Heavy atoms: 64
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 185.08
- LogP: 6.57
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.06

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: 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

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human A549 cell cytoplasm at 20 uM after 4 hrs by DAPI staining based confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12)c1ccc(B(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4091311
- Molecule type: Small molecule
- Molecular weight: 472.31
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 110.27
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12)c1cccc(B(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL4072357
- Molecule type: Small molecule
- Molecular weight: 472.31
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 110.27
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of growth of Streptococcus faecium ATCC 8043 up to 5 ug/mL
- Assay organism: Enterococcus faecium
- Target name: Enterococcus faecium
- Target type: ORGANISM
- Target organism: Enterococcus faecium

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)CC1CN2
- Properties:
- ChEMBL ID: CHEMBL3274193
- Molecule type: Small molecule
- Molecular weight: 457.45
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 193.98
- LogP: -0.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## 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
- type Activity; comment Not Active
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21
- Properties:
- ChEMBL ID: CHEMBL117348
- Preferred name: FOLITIXORIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 457.45
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 193.98
- LogP: -0.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of Norditerpenoid Alkaloids at rat neuronal alpha7-type nicotinic acetylcholine receptor
- 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: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@]7(OCO[C@@]7(C13)[C@@H](O)C24)C5[C@H]6OC
- Properties:
- ChEMBL ID: CHEMBL2112852
- Preferred name: DELCORINE
- Molecule type: Small molecule
- Molecular weight: 479.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 78.85
- LogP: 1.29
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC(C)=O)[C@](O)(C13)[C@@H](OC)C24
- Properties:
- ChEMBL ID: CHEMBL2112854
- Preferred name: NUDICAULINE
- Molecule type: Small molecule
- Molecular weight: 710.82
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 161.37
- LogP: 1.95
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-2C adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL222928
- Molecule type: Small molecule
- Molecular weight: 311.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.76
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 158.49; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CC(Oc1ccccc1-c1cccnc1)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL373535
- Molecule type: Small molecule
- Molecular weight: 267.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.51
- LogP: 2.52
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.4