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: Cytotoxicity against human 1657L cells after 4 days by propidium iodide assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc2c(cn1)C(=O)C(N)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL1080354
- Preferred name: MANSOURAMYCIN C
- Molecule type: Small molecule
- Molecular weight: 232.19
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.35
- LogP: 0.09
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cn1)C(=O)C(NCl)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL1079853
- Preferred name: MANSOURAMYCIN B
- Molecule type: Small molecule
- Molecular weight: 222.63
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 1.4
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT3A receptor in tsA201 cells
- Assay organism: Homo sapiens
- Assay cell type: tsA201
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL231056
- Molecule type: Small molecule
- Molecular weight: 908.86
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 14
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.35

## 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 Ki; relation =; value 560; units nM; pChEMBL 6.25
- type Ki; relation =; value 562.34; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
- Properties:
- ChEMBL ID: CHEMBL510275
- Preferred name: METHYLLYCACONITINE
- Molecule type: Small molecule
- Molecular weight: 682.81
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 144.3
- LogP: 2.04
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of VEGF-induced KDR phosphorylation in human HUVEC cells at 1 uM by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OCCOC
- Properties:
- ChEMBL ID: CHEMBL3217774
- Molecule type: Small molecule
- Molecular weight: 413.24
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 115.19
- LogP: 1.1
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## 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: COc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3219509
- Molecule type: Small molecule
- Molecular weight: 325.13
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.73
- LogP: 1.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid beta (1 to 40) fibril formation at 50 uM after 8 days by thioflavin T fluorescent dye assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C#CCNC(=O)CCCCC1CCSS1
- Properties:
- ChEMBL ID: CHEMBL1761841
- Molecule type: Small molecule
- Molecular weight: 243.4
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.1
- LogP: 2.45
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.44

## 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: COc1ccc2c(c1)CN1c3ccc(OC)cc3CN2C1CCCCCCCN=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL1761842
- Molecule type: Small molecule
- Molecular weight: 421.55
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.7
- LogP: 6.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.2

## 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: Antioxidant activity in human plasma protein assessed as reduction of H2O2/Fe2+-induced oxidation of thiol group at 10 uM incubated for 30 mins by Ellman reagent based spectrophotometry
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccc(O)c(c2)-c2cc(ccc2O)C[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4864244
- Molecule type: Unknown
- Molecular weight: 344.36
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 118.22
- LogP: 0.91
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## 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=C1CCc2ccc(O)c(c2)-c2cc(ccc2O)C[C@H](O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3760078
- Molecule type: Small molecule
- Molecular weight: 328.36
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 1.93
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: MAP kinase-activated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4458424
- Preferred name: BAY-899
- Molecule type: Unknown
- Molecular weight: 459.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.24
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## 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 % Control; relation =; value 80; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL2170610
- Preferred name: BI 9627
- Molecule type: Small molecule
- Molecular weight: 356.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 99.28
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FGFR1 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL5278656
- Molecular weight: 492.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 101.38
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64.3; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3828009
- Preferred name: LY-2874455
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 444.32
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.85
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: toxic
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4209110
- Molecule type: Small molecule
- Molecular weight: 356.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.78
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.89

## 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 EC50; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL1232461
- Preferred name: MOLIBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
- Assay organism: Bos taurus
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL7327
- Molecule type: Small molecule
- Molecular weight: 278.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.54
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL375941
- Molecule type: Small molecule
- Molecular weight: 442.95
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.48
- LogP: 4.2
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human KDM6B preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(21-44)K27Me3-GK-biotin peptide as substrate by AlphaScreen-based assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 6B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1nc(Nc2ccc([N+](=O)[O-])cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5219846
- Molecular weight: 332.27
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 154.69
- LogP: 1.25
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19600; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5219099
- Molecular weight: 345.31
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 137.85
- LogP: 1.13
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 48 hrs by CellTiterGlo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O[C@@H]([C@@H](CO)[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL1689424
- Preferred name: DINOXIN B
- Molecule type: Small molecule
- Molecular weight: 632.75
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 183.21
- LogP: 0.94
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.17

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 610; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](CO)[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL1689425
- Molecule type: Small molecule
- Molecular weight: 470.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 3.11
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in Sprague-Dawley rat serum assessed as formation of (S)-(N,N-dimethylphenylalanyl)-(2S,3S)-3[(p-formylphenoxyl)leucyl]-(S)-leucine) after 30 mins by HPLC
- Assay organism: Rattus norvegicus
- Assay tissue: Serum
- Target name: Serum
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O
- Properties:
- ChEMBL ID: CHEMBL464543
- Preferred name: SANJOININE AH1
- Molecule type: Small molecule
- Molecular weight: 534.7
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 3.38
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: stable 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 Unstable

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL464935
- Preferred name: DIHYDROSANJOININE A
- Molecule type: Small molecule
- Molecular weight: 536.72
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human ACHN cells assessed as inhibition of cell growth incubated for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: ACHN
- Target name: ACHN
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL5282995
- Molecular weight: 484.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.87
- LogP: 0.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- 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: Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL5275584
- Molecular weight: 470.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.87
- LogP: -0.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membrane homogenates
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(O)cccc3C[C@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL3597318
- Molecule type: Small molecule
- Molecular weight: 369.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.77
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8640; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL3597320
- Molecule type: Small molecule
- Molecular weight: 415.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Protein Tyrosine Kinase, ERBB2 (HER2) at 10 µM in the Eurofins-Panlabs enzyme assay (Eurofins_assay_174020)
- Assay organism: Homo sapiens
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4537788
- Preferred name: BAY-784
- Molecule type: Unknown
- Molecular weight: 672.12
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 113.51
- LogP: 5.26
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.36

## 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; relation =; value 6; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4594444
- Preferred name: PECAVAPTAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 543.33
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.99
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0