jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
- Assay organism: Homo sapiens
- Target name: Purine nucleoside phosphorylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c(SCCOCP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5422679
- Molecular weight: 349.22
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 133.96
- LogP: -6.76
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.23

## 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 1195; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=c1[nH]cnc2c(Sc3cccc(Br)c3)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL5414231
- Molecular weight: 322.19
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.54
- LogP: 3.16
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus epidermidis ATCC 12228
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cccc(C2CC(c3cc4cc(Br)ccc4o3)=Nc3ccccc3S2)c1
- Properties:
- ChEMBL ID: CHEMBL4128672
- Molecule type: Small molecule
- Molecular weight: 479.36
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.64
- LogP: 7.46
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.23

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: Brc1ccc2oc(C3=Nc4ccccc4SC(c4cccc5ccccc45)C3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4128803
- Molecule type: Small molecule
- Molecular weight: 484.42
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.5
- LogP: 8.71
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of flag-tagged CARM1 (unknown origin) methylation activity expressed in HEK293T cells assessed as downregulation of H3R26me2a expression using H3R17 peptide as substrate at 0.01 to 20 uM by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Histone-arginine methyltransferase CARM1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4559961
- Molecule type: Unknown
- Molecular weight: 458.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 4.54
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.51

## 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: CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5274712
- Molecular weight: 585.11
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 126.08
- LogP: 4
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse embryo NIH3T3 cells by Alamar blue method
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1)C(C)=[N+](c1ccc3cc(C)cc(OC)c3c1O)[C@@H](C)C2.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL426747
- Preferred name: ANCISTROCLADINIUM B
- Molecule type: Small molecule
- Molecular weight: 519.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.06
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10620; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(C)[n+](-c3cccc4ccccc34)c(C)cc2c1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL375355
- Molecule type: Small molecule
- Molecular weight: 443.88
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 114.58
- LogP: 0.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: PBMC
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL275911
- Molecule type: Small molecule
- Molecular weight: 400.65
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 6.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.53

## 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: CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4467059
- Molecule type: Unknown
- Molecular weight: 418.66
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 5.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1)=N\O
- Properties:
- ChEMBL ID: CHEMBL1767037
- Molecule type: Small molecule
- Molecular weight: 425.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 128.09
- LogP: 3.91
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53700; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cccnc2)c1)=N\O
- Properties:
- ChEMBL ID: CHEMBL1767038
- Molecule type: Small molecule
- Molecular weight: 382.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.68
- LogP: 3.6
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5561692
- Molecular weight: 677.81
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.68
- LogP: 8.2
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 245; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5532631
- Molecular weight: 684.75
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 131.17
- LogP: 5.82
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against asexual intraerythrocytic ring stage of chloroquine-sensitive Plasmodium falciparum 3D7 infected in human O+ erythrocytes assessed as inhibition of parasitic proliferation after 96 hrs by SYBR Green-1 based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(NCCCNCCCCCCCNCCCNC(=O)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1851741
- Molecule type: Small molecule
- Molecular weight: 662.92
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 106.32
- LogP: 7.07
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 131; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: S=C(NCCCNCCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3547035
- Molecule type: Small molecule
- Molecular weight: 723.11
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 72.18
- LogP: 7.49
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat H9c2 cells assessed as reduction in cell viability measured for 72 hrs
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: H9c2
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CCCN1c1ccc(Sc2ccccc2O)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5423368
- Molecular weight: 353.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.87

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15848.93; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: O=C1CCCN1c1ccc(Sc2cc(Cl)ccc2CO)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5428191
- Molecular weight: 401.84
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Average Binding Constant for EPHA2; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Ephrin type-A receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL607707
- Preferred name: PELITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.28
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
- Properties:
- ChEMBL ID: CHEMBL91829
- Preferred name: RUBOXISTAURIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 468.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.5
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for anti HIV activity in CEM-SS cell lines
- Assay organism: Homo sapiens
- Assay cell type: CEM-SS
- Target name: CEM-SS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ccc3c(c2oc1=O)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3
- Properties:
- ChEMBL ID: CHEMBL405649
- Molecule type: Small molecule
- Molecular weight: 652.69
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 153.87
- LogP: 4.71
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16800; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL269559
- Molecule type: Small molecule
- Molecular weight: 622.67
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 144.64
- LogP: 4.7
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora B
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4
- Properties:
- ChEMBL ID: CHEMBL223147
- Molecule type: Small molecule
- Molecular weight: 348.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 64.78
- LogP: 4
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)C(C)(C)C(=O)N3
- Properties:
- ChEMBL ID: CHEMBL469206
- Molecule type: Small molecule
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 73.57
- LogP: 3.58
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
- Assay organism: Trypanosoma cruzi
- Target name: Farnesyl pyrophosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(O)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL52761
- Molecule type: Small molecule
- Molecular weight: 234.08
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 135.29
- LogP: -0.21
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.42

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42830; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL55264
- Molecule type: Small molecule
- Molecular weight: 276.16
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 135.29
- LogP: 0.96
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1CC(c1ccccc1)N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL386224
- Molecule type: Small molecule
- Molecular weight: 310.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 3.27
- Rotatable bonds: 6
- 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: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: N#Cc1ccccc1CC(c1ccccc1)N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL213035
- Molecule type: Small molecule
- Molecular weight: 291.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 39.06
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against Musca domestica Takatsuki assessed as neurological side effects at 1100 ng
- Assay organism: Musca domestica
- Target name: Musca domestica
- Target type: ORGANISM
- Target organism: Musca domestica

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)OCCOCCOCCOCCO2
- Properties:
- ChEMBL ID: CHEMBL158353
- Molecule type: Small molecule
- Molecular weight: 268.31
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 1.51
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.71

## 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: c1ccc2c(c1)OCCOCCOCCOCCOCCO2
- Properties:
- ChEMBL ID: CHEMBL493574
- Molecule type: Small molecule
- Molecular weight: 312.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.38
- LogP: 1.52
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0