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 MCF7 cells after 48 hrs by MTT 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: CCC/C=C\C/C=C\CCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1773152
- Preferred name: BATHYMODIOLAMIDE B
- Molecule type: Small molecule
- Molecular weight: 708.08
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.16
- LogP: 9.98
- Rotatable bonds: 36
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1773151
- Preferred name: BATHYMODIOLAMIDE A
- Molecule type: Small molecule
- Molecular weight: 804.25
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.16
- LogP: 12.49
- Rotatable bonds: 42
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive binding affinity to recombinant human galectin-9 C-terminal after 5 mins in presence of fluorescent probe 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Galectin-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL52011
- Preferred name: THIODIGALACTOSIDE
- Molecule type: Small molecule
- Molecular weight: 358.37
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 180.3
- LogP: -4.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: COc1ccc2cc(CO[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](OCc5cc6ccc(OC)cc6oc5=O)[C@H]4O)[C@@H]3O)c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4519227
- Molecule type: Unknown
- Molecular weight: 734.73
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 17
- TPSA: 237.18
- LogP: -0
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cyclin-dependent kinase 2/cyclin A
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNS(=O)(=O)n1nc(C(=O)O)c2c1-c1c[nH]nc1CC2
- Properties:
- ChEMBL ID: CHEMBL178336
- Molecule type: Small molecule
- Molecular weight: 339.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 129.97
- LogP: 0.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ACC2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Acetyl-CoA carboxylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1
- Properties:
- ChEMBL ID: CHEMBL4557289
- Molecule type: Unknown
- Molecular weight: 565.63
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.96
- LogP: 5.69
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4567446
- Preferred name: CLESACOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 502.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 114.62
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested on cell membranes from transfected cells selectively expressing human 5-hydroxytryptamine 6 receptor incubated with 1 nM [3H]LSD
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC(c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1
- Properties:
- ChEMBL ID: CHEMBL77855
- Molecule type: Small molecule
- Molecular weight: 439.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL78218
- Molecule type: Small molecule
- Molecular weight: 329.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.1
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of 14C-SAM from Mycobacterium tuberculosis membrane MenG assessed as reduction in MK8 synthesis at 12.5 uM incubated for 1 hr by liquid scintillation counting method
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(NC(=O)c3ccc(Cl)cc3F)ccc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5416887
- Molecular weight: 385.82
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 5.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.64

## 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: CCCN(C)c1ccc(CN2CCC(COc3cccc(Nc4ccccc4C)c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5416452
- Molecular weight: 457.66
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 27.74
- LogP: 6.88
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against vancomycin-resistant Enterococcus faecalis AUS-RBWH-VRE-01 assessed as reduction in fungal growth incubated for 24 hrs by spectrophotometry based broth microdilution assay
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@H]2C=C(CO)CC[C@@H]2C(C)C)CO)[C@H]2C(=O)OCC(C(=O)O[C@@]34CC[C@H](C(C)C)[C@@H](/C=C(\CO)C(=O)O)[C@@H]3C(=O)OC4)=C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4457702
- Molecule type: Unknown
- Molecular weight: 814.97
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 223.42
- LogP: 3.7
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.07

## 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: CC(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@@H]2[C@@H](C(C)C)CC[C@@]3(OC(=O)/C(=C/[C@H]4C=C(CO)CC[C@@H]4C(C)C)CO)COC(=O)[C@@H]23)CO)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4476583
- Molecule type: Unknown
- Molecular weight: 814.97
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 223.42
- LogP: 3.7
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimetastatic activity in human T24 cells assessed as inhibition of EGF-stimulated cellular migration at 10 uM after 16 hrs by microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: T-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1163501
- Molecule type: Small molecule
- Molecular weight: 350.38
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 151.57
- LogP: -0.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- 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: CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL452867
- Preferred name: RIBOPRINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 335.36
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: -0.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: GPCRScan assay: inhibition of KOR
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4551344
- Preferred name: A-1210227
- Molecule type: Unknown
- Molecular weight: 904.37
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 8.88
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.07

## 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 -0.08; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4521594
- Preferred name: BAY-1797
- Molecule type: Unknown
- Molecular weight: 416.89
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.49
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-12 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)CN(/C=C/C(=O)C(F)(F)F)c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3235170
- Molecule type: Small molecule
- Molecular weight: 426.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.54
- LogP: 2.98
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)[nH]c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3235173
- Molecule type: Small molecule
- Molecular weight: 315.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 97.95
- LogP: 1.48
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against histone deacetylase activity
- Assay organism: Zea mays
- Target name: Histone deacetylase HD2
- Target type: SINGLE PROTEIN
- Target organism: Zea mays

## Reference Molecule A
- Canonical SMILES: Cn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1/C=C/C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL294808
- Molecule type: Small molecule
- Molecular weight: 315.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 114.47
- LogP: 1.68
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL13168
- Molecule type: Small molecule
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.33
- LogP: 1.77
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Spermine synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCNCCCCCC(CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL315995
- Molecule type: Small molecule
- Molecular weight: 482.66
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 183.38
- LogP: -0.02
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: NCCCCCC(CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL330673
- Molecule type: Small molecule
- Molecular weight: 425.56
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 171.35
- LogP: -0
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of apoptosis in Homo sapiens (human) MCF12A cells at 10 uM after 72 hr by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF-12A
- Target name: MCF-12A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2cc3c(/N=C/OC[C@@H](O)[C@@H](O)[C@H](O)C=O)n[nH]c3nc2c1
- Properties:
- ChEMBL ID: CHEMBL2260646
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 140.92
- LogP: 0.38
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc2cc3c(N)n[nH]c3nc2c1
- Properties:
- ChEMBL ID: CHEMBL1688535
- Molecule type: Small molecule
- Molecular weight: 214.23
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.82
- LogP: 1.7
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GST-tagged full length WDR5 (unknown origin) expressed in Escherichia coli assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: WD repeat-containing protein 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5596960
- Molecular weight: 1351.54
- Heavy atoms: 95
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 20
- TPSA: 648.55
- LogP: -8.85
- Rotatable bonds: 46
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## 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 Ki; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1086455
- Molecule type: Protein
- Molecular weight: 357.42
- Heavy atoms: 25
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 192.29
- LogP: -2.75
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of LPS-induced IL-1beta mRNA expression in human monocytes at 7.5 nM preincubated for 1 hr followed by LPS stimulation and measured after 30 mins by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: Monocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL2104993
- Preferred name: VORTIOXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 298.46
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 15.27
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.93

## 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: Cc1ccc(Sc2ccccc2N2CCN(CC3CCCC3)CC2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5282171
- Molecular weight: 380.6
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 5.77
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0