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: Activity at human recombinant N6-methyl-AMP deaminase assessed as reaction rate after 60 mins by HPLC analysis
- Assay organism: Homo sapiens
- Target name: Adenosine deaminase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCNc1nc(N)nc2c1ncn2C[C@@H](CF)OCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1766199
- Molecule type: Small molecule
- Molecular weight: 360.29
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 0.5
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.37

## 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: CCCNc1nc(N)nc2c1ncn2C[C@@H](CF)OCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1766197
- Molecule type: Small molecule
- Molecular weight: 362.3
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 0.72
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of gamma-secretase-mediated notch signaling expressed in CHO cells transfected with Gal4-DNA-binding/VP16 transactivation domain assessed as reduction of reporter activity up to 30 uM by luciferase assay
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC/C(=C\c1cc(OCCC2CCCCC2)ccc1OCCC1CCCCC1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1819398
- Molecule type: Small molecule
- Molecular weight: 456.67
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 8.04
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCCc1ccc(C(F)(F)F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1819478
- Molecule type: Small molecule
- Molecular weight: 580.57
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 8.63
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-induced TNFalpha production in human whole blood
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)C)nnc2c1
- Properties:
- ChEMBL ID: CHEMBL2087503
- Molecule type: Small molecule
- Molecular weight: 352.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.29
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 115; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)N)nnc2c1F
- Properties:
- ChEMBL ID: CHEMBL2087746
- Molecule type: Small molecule
- Molecular weight: 403.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.31
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of beta-FXIIa in human plasma assessed as acylation of exocyclic ester by UPHLC-M-Q-TOF analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Coagulation factor XII
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5633706
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.88
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.32

## 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: COc1cc2cc(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)c(=O)oc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5632713
- Molecular weight: 418.41
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.84
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against HIV-1 protease
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=S1(=O)N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL170517
- Molecule type: Small molecule
- Molecular weight: 570.76
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 4.97
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14.7; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: O=C1N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1
- Properties:
- ChEMBL ID: CHEMBL354502
- Molecule type: Small molecule
- Molecular weight: 598.7
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 122.93
- LogP: 3.73
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 9.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at LPA2 receptor (unknown origin) expressed in cells assessed as blockade of LPA-induced calcium mobilization measured after 120 secs by Fluo-4 NW dye based assay
- Assay organism: Homo sapiens
- Target name: Lysophosphatidic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]nc(-c2ccc(OCc3nnn[nH]3)cc2O)c1Oc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5182278
- Molecular weight: 433.26
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.83
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: COC(=O)COc1ccc(-c2n[nH]c(C)c2Oc2ccc(Cl)cc2Cl)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5178032
- Molecular weight: 423.25
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.67
- LogP: 4.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC2 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4561073
- Molecule type: Unknown
- Molecular weight: 430.44
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 113.32
- LogP: 3.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3621988
- Preferred name: TUCIDINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 390.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 3.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Muscarinic 3 Receptor Binding Assay: The muscarinic 3 receptor binding assay was adapted from Perkin Elmer. Briefly, assay buffer (60 μL of pH 7.4 phosphate saline buffer) was added to polypropylene round bottom 96-well microtiter plates, followed by CHO cell suspension expressing the human M3 receptor (1 mg suspension/ml; 20 ug membrane suspension per well). 3H-Scopolamine (20 μL of a 7.5 nM solution) was added to each well and plates were shaken at room temperature for 2 h. Atropine (Sigma-Aldrich, St. Louis, Mo.) was used as a positive control. Test compounds and control samples were prepared in DMSO (20 mM) and diluted to give a final concentration of 20 μM. The reaction mixtures were then added to matrix 96-well GFC filtration microtiter plates that had been previously pretreated with 0.5% polyethylimine (100 μL) for 4 h and filtered. The binding reactions were terminated by filtering through the GFC plates and washing & filtering with ice-cold phosphate saline buffer (5×100 μL). Once the filters were dry, microscint scintillation cocktail (100 μL) was added to each well, allowed to sit for 20 min and the plates analyzed using a TopCount scintillation counter. Test compounds which showed >50% reduction in 3H-scopolamine binding at a final concentration of 20 μM were subjected to further serial dilutions and evaluated at various concentrations to determine their IC50 value. Curve fitting of % inhibition versus concentration using Excell software allowed determination of IC50 values for test compounds.
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCN(CCCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5922280
- Molecular weight: 390.57
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68; comment 598189

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5764249
- Molecular weight: 302.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 1.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Mothers against decapentaplegic homolog 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CCC(C)=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL25894
- Preferred name: ZINGERONE
- Molecule type: Small molecule
- Molecular weight: 194.23
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.92
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.8

## 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: O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O
- Properties:
- ChEMBL ID: CHEMBL506069
- Preferred name: GERANIIN
- Molecule type: Small molecule
- Molecular weight: 952.65
- Heavy atoms: 68
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 27
- TPSA: 450.25
- LogP: -1.1
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity assessed by differentiation of 1,25-D3-induced HL60 cells
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2C(C)C)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL202889
- Molecule type: Small molecule
- Molecular weight: 485.71
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2CCCc2ccccc2)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL381620
- Molecule type: Small molecule
- Molecular weight: 561.81
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81
- LogP: 6.14
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 cells assessed as reduction in viral replication incubated for 48 hrs by Alexa Fluor 488 staining based flow cytometric analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero E6
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]13CO[C@@H]4OC(=O)C=C4[C@H](C[C@@H]12)O3
- Properties:
- ChEMBL ID: CHEMBL5598098
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 3.6
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93500; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(CO)O[C@H](C3=CC(=O)OC3O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5596894
- Molecular weight: 350.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 2.55
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC100
- Label type: binary
- Binary semantics: activity
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(OC(=O)c4ccccc4)c(OC(=O)c4ccccc4)c3)=C(O)[C@]1(CC=C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL2012320
- Molecule type: Small molecule
- Molecular weight: 811.03
- Heavy atoms: 60
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 124.04
- LogP: 12.09
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.04

## 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 MIC100; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c3)=C(O)[C@]1(CC=C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL2012317
- Molecule type: Small molecule
- Molecular weight: 759
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 158.18
- LogP: 8.32
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.06

## 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: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC2=NC(N)=NC3(CCCCC3)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3771373
- Molecule type: Small molecule
- Molecular weight: 271.37
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 74.8
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 485.9; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: CCCC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
- Properties:
- ChEMBL ID: CHEMBL3770351
- Molecule type: Small molecule
- Molecular weight: 327.43
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.87
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Bel-7402 cells assessed as inhibition of proliferation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Bel-7402
- Target name: Bel-7402
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1c(C(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4879211
- Molecule type: Unknown
- Molecular weight: 380.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.65
- LogP: 2.84
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10700; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4877581
- Molecule type: Unknown
- Molecular weight: 340.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.51
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.77