jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of FITC-estradiol from human ERalpha by fluorescence polarization 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)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3099430
- Molecule type: Small molecule
- Molecular weight: 310.48
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.83
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- 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 Kd; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CCCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3099429
- Molecule type: Small molecule
- Molecular weight: 342.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.82
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Inhibition Assay: Jurkat cells expressing CXCR4 were washed once with assay buffer (Hanks' balanced salt solution with 20 mM HEPES buffer and 0.2% bovine serum albumin, pH 7.4) and then incubated for 15 min at room temperature with the test compounds diluted in assay buffer at dose-dependent concentrations. Subsequently, CXCL12-AF647 (25 ng/mL) was added to the compound-incubated cells. The cells were incubated for 30 min at room temperature. Thereafter, the cells were washed twice in assay buffer, fixed in 1% paraformaldehyde in PBS, and analyzed on the FL4 channel of a FACSCalibur flow cytometer equipped with a 635-nm red diode lase.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccnc1[C@@H]1CCC[C@H](c2nc3ccccn3c2C=C2CCN(C)CC2)N1C
- Properties:
- ChEMBL ID: CHEMBL5871829
- Molecular weight: 415.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.67
- LogP: 5.04
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3; comment 948606

## Query Molecule B
- Canonical SMILES: Cc1cccnc1[C@@H]1CCC[C@H](c2nc3cccc(N4CCN(C)CC4)n3c2CO)N1C
- Properties:
- ChEMBL ID: CHEMBL5922605
- Molecular weight: 434.59
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.14
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HIV-1 protease
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](COCc1ccccc1)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL21095
- Molecule type: Small molecule
- Molecular weight: 757.88
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.06
- LogP: 6.81
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL15705
- Molecule type: Small molecule
- Molecular weight: 671.74
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.83
- LogP: 5.76
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [14C]Gly-Sar from rat PEPT2 in SKPT0193 C1.2 cells
- Assay organism: Rattus norvegicus
- Target name: Solute carrier family 15 member 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL214174
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 1.62
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL188866
- Molecule type: Small molecule
- Molecular weight: 275.31
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 108.21
- LogP: 0.63
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonistic activity in human OVCAR-3 (ovarian cancer cells)
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC
- Properties:
- ChEMBL ID: CHEMBL153043
- Molecule type: Small molecule
- Molecular weight: 468.64
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.22
- LogP: 6.03
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC
- Properties:
- ChEMBL ID: CHEMBL357053
- Molecule type: Small molecule
- Molecular weight: 468.64
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.22
- LogP: 6.03
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SPCA1 cells expressing wild type EGFR assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SPCA1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(OC(C)C)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL4761839
- Molecule type: Unknown
- Molecular weight: 420.6
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.72
- LogP: 5.23
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1080; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
- Properties:
- ChEMBL ID: CHEMBL180920
- Preferred name: MAGNOLOL
- Molecule type: Small molecule
- Molecular weight: 266.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC-8 using RHK(Ac)K(Ac) as substrate
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 243; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3233755
- Molecule type: Small molecule
- Molecular weight: 488.54
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 165.23
- LogP: 2.59
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl/N=C1/C=CC=C/C1=N/Cl
- Properties:
- ChEMBL ID: CHEMBL4296926
- Molecule type: Small molecule
- Molecular weight: 175.02
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 24.72
- LogP: 2.3
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9170; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: Nc1nonc1/C(=N/O)Nc1ccc(F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL584991
- Molecule type: Small molecule
- Molecular weight: 271.64
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.56
- LogP: 1.69
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Swiss albino mouse assessed as reduction of subcutaneous pentylenetetrazole-induced seizure at 300 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1C(c2ccco2)NC(c2ccco2)C(C(=O)OCC)S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3740079
- Molecule type: Small molecule
- Molecular weight: 411.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 125.05
- LogP: 1.54
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.7

## 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=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
- Properties:
- ChEMBL ID: CHEMBL16
- Preferred name: PHENYTOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Mahlavu cells at 5 uM measured after 72 hrs by Annexin V-FITC/propidium iodide staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Mahlavu
- Target name: Mahlavu
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(CN2CCN(Cc3cc(-c4ccc(OCc5ccccc5)cc4)on3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4861159
- Molecule type: Unknown
- Molecular weight: 507.56
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 41.74
- LogP: 6.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## 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: N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2F)c1
- Properties:
- ChEMBL ID: CHEMBL4867559
- Molecule type: Unknown
- Molecular weight: 550.56
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.53
- LogP: 6.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Pro-aggregation of the compound in human MDA-MB-231 cells at 1 mM by fluorescence microscopic analysis
- Assay cell type: MDA-MB-231
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCc1ccc(/C=C/CCC(=O)N[C@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCN)C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5419501
- Molecular weight: 792.04
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 266.65
- LogP: 1.07
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.06

## 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: CCCOc1ccc(/C=C/CCC(=O)N[C@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCN)C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5401734
- Molecular weight: 794.01
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 275.88
- LogP: 0.51
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against 24 hrs cold-arrested exponential growth culture of methicillin-sensitive Staphylococcus aureus ATCC 29213 grown for 2 hrs in MHBc at 2 ug/mL incubated at 37 degC after 2 hrs by time kill study
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1443
- Preferred name: NAFCILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## 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: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of IFN gamma-induced STAT3 (unknown origin) activation in HeLa-STAT3-Luc cells at 1 to 50 uM after 6 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CC(=O)C[C@H](C)C1=CC=C(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3798422
- Molecule type: Small molecule
- Molecular weight: 218.34
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- 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: C=C1C=C[C@H]([C@@H](C)CC(=O)C=C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3798269
- Molecule type: Small molecule
- Molecular weight: 218.34
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 4.07
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat L6 cells after 70 hrs by alamar blue assay
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=N)c1ccc2oc(-c3cccc(OCCCCCCOc4ccccc4)c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL557665
- Molecule type: Small molecule
- Molecular weight: 470.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.48
- LogP: 7.44
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CC(C)NC(=N)c1ccc2oc(-c3ccc(OCCCCCOc4ccccc4)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL561079
- Molecule type: Small molecule
- Molecular weight: 456.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.48
- LogP: 7.05
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PMA-stimulated pro MMP9 production in human SRA 01/04 cells after 24 hrs by SDS-PAGE based gelatin zymography assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
- Properties:
- ChEMBL ID: CHEMBL476121
- Preferred name: XANTHOMICROL
- Molecule type: Small molecule
- Molecular weight: 344.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.36
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: COc1c(OC)c(OC)c2c(=O)cc(-c3cc(O)cc(O)c3)oc2c1OC
- Properties:
- ChEMBL ID: CHEMBL1927278
- Molecule type: Small molecule
- Molecular weight: 374.35
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 107.59
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.09