jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\C(=O)N(CCc3ccc(O)cc3)[C@H](c3ccc(O)c(OC)c3)[C@H]2C(=O)NCCc2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL451587
- Preferred name: HELIOTROPAMIDE
- Molecule type: Small molecule
- Molecular weight: 624.69
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 148.79
- LogP: 4.71
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.15

## 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: COc1cc(/C=C2\C(=O)N(CCc3ccc(OC(C)=O)cc3)[C@H](c3ccc(OC(C)=O)c(OC)c3)[C@H]2C(=O)NCCc2ccc(OC(C)=O)cc2)ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL474765
- Molecule type: Small molecule
- Molecular weight: 792.84
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 173.07
- LogP: 5.59
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human PreP assessed as degradation of ATP synthase pF1beta subunit (2 to 56) at 1 uM after 2.5 hrs by Immunoblotting assay
- Assay organism: Homo sapiens
- Target name: Presequence protease, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc2nc(-c3cc(Br)ccc3O)n(Cc3cc(Br)ccc3O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3127264
- Molecule type: Small molecule
- Molecular weight: 519.15
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.42
- LogP: 5.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.27

## 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=[N+]([O-])c1ccc2c(c1)N(Cc1cc(Br)ccc1O)C(c1cc(Br)ccc1O)N2Cc1cc(Br)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3127263
- Molecule type: Small molecule
- Molecular weight: 706.18
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 110.31
- LogP: 7.72
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at full length human ERalpha receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(Cc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4778702
- Molecule type: Unknown
- Molecular weight: 429.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.17
- LogP: 4.78
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7.1; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@]3(C#N)c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4782490
- Molecule type: Unknown
- Molecular weight: 297.4
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.25
- LogP: 3.29
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 9.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)ON([C@H](CCNS(C)(=O)=O)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3617401
- Molecule type: Small molecule
- Molecular weight: 485.58
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 142.11
- LogP: 1.5
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3617402
- Molecule type: Small molecule
- Molecular weight: 449.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.04
- LogP: 2.08
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell migration of human U2OS cells at 2.5 umol/L incubated for 24 hrs by would healing assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: U2OS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL464825
- Preferred name: MANGIFERIN
- Molecule type: Small molecule
- Molecular weight: 422.34
- Heavy atoms: 30
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 201.28
- LogP: -0.72
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## 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: COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5204643
- Molecular weight: 482.44
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 155.14
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate by Dixon- plot analysis
- Assay organism: Homo sapiens
- Assay cell type: BTI-TN-5B1-4
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3319273
- Molecule type: Small molecule
- Molecular weight: 304.18
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.18
- LogP: 4.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.63; units nM; pChEMBL 9.2

## Query Molecule B
- Canonical SMILES: Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3319256
- Molecule type: Small molecule
- Molecular weight: 320.18
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 9.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(-n2nnc(C(=O)Nc3nc4ccccc4n3C)c2C)c1
- Properties:
- ChEMBL ID: CHEMBL5276093
- Molecular weight: 392.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.09
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cccc(OC)c2OC)c1C
- Properties:
- ChEMBL ID: CHEMBL5278057
- Molecular weight: 466.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.5
- LogP: 5.32
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 92/BR/018 infected in human TZM-bl cells incubated for 48 hrs by bright Glo-luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(-n2ncc3c(=O)[nH]c(C)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL4546070
- Molecule type: Unknown
- Molecular weight: 253.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.68
- LogP: 2.64
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## 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 7420; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human IMR90 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: IMR-90
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCCC(=O)Nc1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2CC
- Properties:
- ChEMBL ID: CHEMBL3746328
- Molecule type: Small molecule
- Molecular weight: 376.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.4
- LogP: 3.86
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88200; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC(=O)Nc1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2CC
- Properties:
- ChEMBL ID: CHEMBL3747054
- Molecule type: Small molecule
- Molecular weight: 488.64
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.4
- LogP: 6.98
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antiprotozoal activity against Trypanosoma brucei rhodesiense strain STIB900
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N/C(=N/C)Nc1ccc2c(c1)Cc1cc(N/C(=N\C)NC(=O)OCC)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL190394
- Molecule type: Small molecule
- Molecular weight: 452.52
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 125.44
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: N=C(N)Nc1ccc2c(c1)Nc1cc(NC(=N)N)ccc1C2
- Properties:
- ChEMBL ID: CHEMBL365264
- Molecule type: Small molecule
- Molecular weight: 295.35
- Heavy atoms: 22
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 3
- TPSA: 135.83
- LogP: 1.95
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse B16F10 cells assessed as reduction in metabolic activity at 204.8 uM after 3 days by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL4473959
- Molecule type: Unknown
- Molecular weight: 609.55
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 15
- TPSA: 205.36
- LogP: 0.41
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.26

## 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: C=CCOC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(OC(C)=O)(C(=O)OC)[C@H](F)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4540520
- Molecule type: Unknown
- Molecular weight: 593.51
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 15
- TPSA: 205.36
- LogP: -0.21
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat intestinal lactase using lactose as substrate by colorimetric analysis
- Assay organism: Rattus norvegicus
- Target name: Lactase/phlorizin hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(C(=O)O)c(O)c2)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2347146
- Molecule type: Small molecule
- Molecular weight: 466.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 141.08
- LogP: 3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44730; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCNc2ccc(O)c(O)c2)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2347149
- Molecule type: Small molecule
- Molecular weight: 467.5
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 136.04
- LogP: 2.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-N87 cells by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-N87
- Target name: NCI-N87
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/CNC1CC1)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5569696
- Molecular weight: 527.03
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.27
- LogP: 5.2
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.6; units nM; pChEMBL 7.81

## Query Molecule B
- Canonical SMILES: CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5572660
- Molecular weight: 539.04
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.48
- LogP: 5.97
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(OCCCCCCN2CCCCC2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4099142
- Molecule type: Small molecule
- Molecular weight: 319.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 4.02
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26600; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: C#CCN(C)CCCOc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL8706
- Preferred name: CLORGILINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 272.18
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human TLR4 expressed in HEK293 cells coexpressed with human MD2/CD14 assessed as activation of NFkappaB signaling after 20 to 24 hrs by NFkappaB reporter assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](O)[C@@H]2OC)O[C@H](CO)[C@H]1OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3354641
- Molecule type: Small molecule
- Molecular weight: 1689.37
- Heavy atoms: 117
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 20
- TPSA: 324.97
- LogP: 21.81
- Rotatable bonds: 81
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@H]2O[C@H](COP(=O)(O)O)[C@@H](OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H](O)[C@@H]2OC)O[C@H](CO)[C@H]1OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3354640
- Molecule type: Small molecule
- Molecular weight: 1741.3
- Heavy atoms: 119
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 21
- TPSA: 371.5
- LogP: 21.15
- Rotatable bonds: 81
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 10.1