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 recombinant HDAC10
- Assay organism: Homo sapiens
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[Si](O)(O)CCCCCCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4250582
- Molecule type: Small molecule
- Molecular weight: 281.43
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 2.63
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=S)SSCCCCCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5407807
- Molecular weight: 370.61
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 32.34
- LogP: 5.19
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BChE pretreated for 20 mins followed by butyrylthiocholine iodide substrate addition measured for 5 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCCCc2c1c1ccccc1n2CCc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3919289
- Molecule type: Small molecule
- Molecular weight: 322.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C1NCCCc2c1c1ccccc1n2CCc1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL3960040
- Molecule type: Small molecule
- Molecular weight: 322.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of fluorescein labeled Tat-peptide binding to HIV1 TAR RNA after 60 mins by FRET assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: NC(=O)CCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1075828
- Molecule type: Small molecule
- Molecular weight: 684.88
- Heavy atoms: 50
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 198.15
- LogP: 2.45
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.05

## 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 EC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: C[C@@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1075832
- Molecule type: Small molecule
- Molecular weight: 891.17
- Heavy atoms: 65
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 13
- TPSA: 242.44
- LogP: 3.33
- Rotatable bonds: 30
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Biodistribution in spleen of BALB/c mouse xenografted with human Colon 26 cells at 37 kBq, iv measured upto 96 hrs by auto-well gamma counter analysis
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Assay cell type: Colon 26
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccc(O)c([125I])c1)C(=O)O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL5187560
- Molecular weight: 945.83
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 143.99
- LogP: 12.06
- Rotatable bonds: 9
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.09

## 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: Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1[125I]
- Properties:
- ChEMBL ID: CHEMBL5187905
- Molecular weight: 754.65
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.59
- LogP: 11.63
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger at 25 ug/ml after 48 hrs by agar well diffusion method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: Cc1cccc2nc(N/N=C/CC(C)C)sc12
- Properties:
- ChEMBL ID: CHEMBL4105141
- Molecule type: Small molecule
- Molecular weight: 247.37
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.28
- LogP: 4.05
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc2nc(N/N=C/c3ccc[nH]3)sc12
- Properties:
- ChEMBL ID: CHEMBL4096478
- Molecule type: Small molecule
- Molecular weight: 256.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.07
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LNCaP cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccsc1
- Properties:
- ChEMBL ID: CHEMBL4755667
- Molecule type: Unknown
- Molecular weight: 573.73
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 113.33
- LogP: 4.47
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1CC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4747491
- Molecule type: Unknown
- Molecular weight: 573.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.33
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCC1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1F
- Properties:
- ChEMBL ID: CHEMBL168567
- Molecule type: Small molecule
- Molecular weight: 519.7
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.32
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## 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 Ki; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: CNc1nc(Cl)nc2c1ncn2C1OC(CO)C(F)C1O
- Properties:
- ChEMBL ID: CHEMBL168843
- Molecule type: Small molecule
- Molecular weight: 317.71
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.32
- LogP: 0.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DOHH2 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DOHH-2
- Target name: DOHH-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COP(=O)(CNC1(C(=O)O)CCCCC1)OC
- Properties:
- ChEMBL ID: CHEMBL486509
- Molecule type: Small molecule
- Molecular weight: 265.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 1.81
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84200; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: COP(=O)(CNC1(C(=O)O)CCCCCC1)OC
- Properties:
- ChEMBL ID: CHEMBL487883
- Molecule type: Small molecule
- Molecular weight: 279.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 2.2
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse CT26 cells assessed as reduction in cell viability incubated for 48 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: CT26
- Target name: CT26
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(OCCN3CCCCCC3)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL5431923
- Molecular weight: 427.45
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 123.6
- LogP: 3.54
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7040; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
- Assay organism: Bos taurus
- Target name: Beta-glucuronidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4163033
- Molecule type: Small molecule
- Molecular weight: 344.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.52
- LogP: 3.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42600; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc3cccnc23)c1
- Properties:
- ChEMBL ID: CHEMBL4166475
- Molecule type: Small molecule
- Molecular weight: 329.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 102.2
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in CD1 mouse model of TPA-induced ear edema assessed as decrease in IFNgamma expression at 125 ug/ear, each surface administered topically for 15 mins prior to TPA challenge and measured after 6 hrs by qRT-PCR analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C(=O)CC[C@H](C)/C=N/O
- Properties:
- ChEMBL ID: CHEMBL4545826
- Molecule type: Unknown
- Molecular weight: 487.68
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.19
- LogP: 5.55
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.16

## 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: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]([C@H](C)C(=O)CC[C@H](C)/C=N/O)[C@@]4(C)CC[C@@H]32)C1
- Properties:
- ChEMBL ID: CHEMBL4483309
- Molecule type: Unknown
- Molecular weight: 529.72
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.26
- LogP: 6.12
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of anti-CD3 antibody-induced IFNgamma production in Balb/c mouse dosed intravenously 5 mins before anti-CD3 antibody injection and measured 2 hrs post-challenge by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2[nH]c3ncnc(-c4ccccc4)c3c2c1
- Properties:
- ChEMBL ID: CHEMBL3717271
- Molecule type: Small molecule
- Molecular weight: 270.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.36
- LogP: 3.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

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

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

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(-c2ncnc3[nH]c4ccc(C#N)cc4c23)cc1
- Properties:
- ChEMBL ID: CHEMBL3717890
- Molecule type: Small molecule
- Molecular weight: 313.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.6
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Hydrolytic stability of the compound in acetonitrile after 1 to 24 hrs by NMR spectroscopic analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2ccc(OC3CCCCCC3)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL1830818
- Molecule type: Small molecule
- Molecular weight: 330.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 4.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.48

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc2cc(OC)ccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL1830810
- Molecule type: Small molecule
- Molecular weight: 248.23
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 1.98
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=C1C/C=C(\C)CC/C=C(\C)CC1OC(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL5280248
- Molecular weight: 338.49
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.32
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83640; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CC(C)=C1C/C=C(\C)CC/C=C(\C)CC1OS(=O)(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL5290231
- Molecular weight: 374.55
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 5.87
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat Nav1.4 expressed in HEK293 cells at -80 mV holding potential by whole cell patch-clamp assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Sodium channel protein type 4 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4567033
- Molecule type: Unknown
- Molecular weight: 2546.98
- Heavy atoms: 174
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 42
- TPSA: 1185.32
- LogP: -17.57
- Rotatable bonds: 48
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15800; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4562161
- Molecule type: Unknown
- Molecular weight: 2609.1
- Heavy atoms: 176
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 44
- TPSA: 1185.32
- LogP: -17.22
- Rotatable bonds: 46
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 7.16