jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
- Assay organism: Rattus norvegicus
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC(=O)NCCc2cccc(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL513702
- Molecule type: Small molecule
- Molecular weight: 386.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.27
- LogP: 1.62
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCOCCc2cccc(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL512136
- Molecule type: Small molecule
- Molecular weight: 372.49
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 72.2
- LogP: 2.09
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of JAK2 degradation in human Jurkat cells at 1 uM incubated for 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cnc(Nc2ccc(C(=O)NCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cn2)cc1Nc1cccc(C(=O)NC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5266008
- Molecular weight: 948.12
- Heavy atoms: 68
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 258
- LogP: 4.44
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.06

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

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

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
- Properties:
- ChEMBL ID: CHEMBL5284095
- Molecular weight: 1056.31
- Heavy atoms: 76
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 259.61
- LogP: 7.22
- Rotatable bonds: 24
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Drosophila melanogaster third instar larvae assessed as change in fecundity at 40 uM administered through feeding measured after 5 days
- Assay organism: Drosophila melanogaster
- Target name: Drosophila melanogaster
- Target type: ORGANISM
- Target organism: Drosophila melanogaster

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)c(CN3CCN(c4ccccn4)CC3)n12
- Properties:
- ChEMBL ID: CHEMBL2171983
- Molecule type: Small molecule
- Molecular weight: 504.06
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 45.9
- LogP: 5.99
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## 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: Fc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n12
- Properties:
- ChEMBL ID: CHEMBL2171978
- Molecule type: Small molecule
- Molecular weight: 351.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 20.54
- LogP: 4.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](O)[C@@]2(O)OC[C@@]34[C@H]1[C@@H](OC(=O)C(C)CC)C(=O)O[C@@H]3C[C@H]1C(C)=C[C@H](O)[C@@H](O)[C@]1(C)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL2314659
- Preferred name: ALTISSINOL B
- Molecule type: Small molecule
- Molecular weight: 478.54
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.75
- LogP: 0.45
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1220; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14
- Properties:
- ChEMBL ID: CHEMBL161015
- Preferred name: AILANTHONE
- Molecule type: Small molecule
- Molecular weight: 376.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 0.09
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine substrate after 30 mins by fluorescence-bsed microplate assay
- Assay organism: Escherichia coli
- Target name: UDP-3-O-acyl-N-acetylglucosamine deacetylase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: O=C(CO[C@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL3103561
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.26
- LogP: 1.47
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 690; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C(NO)[C@@H](CO)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3759386
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.26
- LogP: 1.3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli DNA gyrase
- Assay organism: Escherichia coli
- Target name: DNA gyrase
- Target type: PROTEIN COMPLEX
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL36506
- Preferred name: NOVOBIOCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 612.63
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 200.01
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.52; units nM; pChEMBL 8.35

## Query Molecule B
- Canonical SMILES: Nc1nc(=S)[nH]c2c1C(c1ccc(Cl)cc1)C=C(c1cc3ccccc3oc1=O)O2
- Properties:
- ChEMBL ID: CHEMBL5287867
- Molecular weight: 435.89
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 5.05
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC3 in mouse B16-F10 cells assessed as SMC3 acetylation level at 5 to 10 uM
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCNNC(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4303643
- Molecule type: Small molecule
- Molecular weight: 271.16
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- 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: CCCNNC(=O)c1ccc(Nc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5209383
- Molecular weight: 269.35
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 53.16
- LogP: 3.07
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Direct Determination By Fluorescence: Table 6 & 7: Fresh solutions of each test compound (2.5 mM in DMSO) are diluted in PBS pH=7.4 at concentrations between 0.5 nM and 5 μM in the presence or absence of α-syn (200 nM), Aβ1-42 (500 nM) or Tau (200 nM) fibers in a final 2 mL volume. After 1 h of incubation at RT, the binding of each compound to α-syn, A131-42 or Tau fibers is measured by fluorescence using the spectral changes of the compounds during their binding to the fibers, using the appropriate excitation/emission wavelengths (those giving the highest fluorescence variation during binding to the fibres). For each concentration of compound added to the fibres, the bound and free fractions are measured by fluorescence according to the following equation:F m =F B B+F F×(T−B).
- Target name: Alpha-synuclein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C#Cc2cc3cccnc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5771524
- Molecular weight: 261.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.53; units nM; pChEMBL 9.28; comment 998122
- type Kd; relation =; value 0.53; units nM; pChEMBL 9.28; comment 998144

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C#Cc2cc3ccncc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL6035240
- Molecular weight: 261.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound at >30 uM
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCc1ccc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4852207
- Molecule type: Unknown
- Molecular weight: 346.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.69
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.74

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL4873260
- Molecule type: Unknown
- Molecular weight: 302.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SNU-216 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: SNU-216
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-atherosclerotic activity against ox-LDL induced cell damage in human HUVEC cells assessed as reduction in nuclear pyknosis and apoptotic bodies formation preincubated for 10 mins followed by ox-LDL stimulation and measured after 24 hrs by Hoechst 33342 staining based fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)CCCCC1CCSS1
- Properties:
- ChEMBL ID: CHEMBL4783600
- Molecule type: Unknown
- Molecular weight: 461.05
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 61.83
- LogP: 5.69
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.23

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

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

## Query Molecule B
- Canonical SMILES: O=C(CCCCC1CCSS1)OCCCOC(=O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4798634
- Molecule type: Unknown
- Molecular weight: 369.51
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 65.49
- LogP: 3.89
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum W2 assessed as reduction in parasite growth incubated for 72 hrs by ELISA
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC1NCCc2c1[nH]c1ccc(Cl)cc21.Cl
- Properties:
- ChEMBL ID: CHEMBL4792049
- Molecule type: Unknown
- Molecular weight: 257.16
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 3.45
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CC1NCCc2c1[nH]c1ccc(Br)cc21.Cl
- Properties:
- ChEMBL ID: CHEMBL5178367
- Molecular weight: 301.61
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 3.56
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of hamster liver ALDH2
- Assay organism: Cricetinae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
- Properties:
- ChEMBL ID: CHEMBL262662
- Molecule type: Small molecule
- Molecular weight: 452.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.97
- LogP: 6.53
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(OCCOCCOCCO)ccc12
- Properties:
- ChEMBL ID: CHEMBL114083
- Molecule type: Small molecule
- Molecular weight: 386.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.36
- LogP: 2.57
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against Trypanosoma cruzi Y trypomastigotes assessed as parasite lysis
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: Cn1c([N+](=O)[O-])cnc1-c1nnc(N)s1
- Properties:
- ChEMBL ID: CHEMBL423172
- Preferred name: MEGAZOL
- Molecule type: Small molecule
- Molecular weight: 226.22
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.76
- LogP: 0.43
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C/c2cccc([N+](=O)[O-])c2)s1
- Properties:
- ChEMBL ID: CHEMBL253900
- Molecule type: Small molecule
- Molecular weight: 374.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 154.27
- LogP: 2.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat L6 cells after 70 hrs by resazurin dye-based fluorometric analysis
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(OCc2ccc(C(=O)N3CCCCC3C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3634070
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85700; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: CCOc1ccc(NCc2ccc(C(=O)N3CCCC(C)C3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3634067
- Molecule type: Small molecule
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.57