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: Antiepileptic activity in CF1 mouse assessed as protection against 30 mins 6Hz corneal stimulation-induced seizure at 4 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL578910
- Molecule type: Small molecule
- Molecular weight: 2112.68
- Heavy atoms: 150
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 26
- TPSA: 752.65
- LogP: -0.42
- Rotatable bonds: 77
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.03

## 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: CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL578514
- Molecule type: Small molecule
- Molecular weight: 2113.67
- Heavy atoms: 150
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 26
- TPSA: 732.87
- LogP: 0.05
- Rotatable bonds: 78
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii.
- Assay organism: Pneumocystis carinii
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Pneumocystis carinii

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1043
- Preferred name: DAPSONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 248.31
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.18
- LogP: 1.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(CCc2sc3nc(N)nc(N)c3c2C)c1
- Properties:
- ChEMBL ID: CHEMBL322585
- Molecule type: Small molecule
- Molecular weight: 344.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.28
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability of the compound in pH 1 HCl buffer at 10'-4 M incubated for 75 mins by HPLC method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C#CCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC#C)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3971932
- Molecule type: Small molecule
- Molecular weight: 444.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 3.98
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL128729
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of FOXO1 target gene set in human SCMC cells measured after 6 hrs by GSEA method
- Assay organism: Homo sapiens
- Assay cell type: SCMC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc2c(OS(=O)(=O)CCNc3c4c(cn(C)c3=O)C(=O)C(OC)=C(C)C4=O)c(C)c(OC)c(O)c2c[n+]1C
- Properties:
- ChEMBL ID: CHEMBL5423897
- Molecular weight: 616.63
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 180.41
- LogP: 1.29
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.32
- QED: 0.2

## 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: COC1=C(C)C(=O)c2c(cn(C)c(=O)c2NCCS(=O)(=O)Oc2c(C)c(OC)c(O)c3c[n+](C)ccc23)C1=O
- Properties:
- ChEMBL ID: CHEMBL5411675
- Molecular weight: 558.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 154.11
- LogP: 1.51
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.31
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant SHP-1 (unknown origin) using pNPP as substrate by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2396718
- Molecule type: Small molecule
- Molecular weight: 503.94
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109
- LogP: 5.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 910; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL2396719
- Molecule type: Small molecule
- Molecular weight: 501.92
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109
- LogP: 5.21
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus after 24 hrs by broth dilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCn1cc(C(=O)NC)c(=O)c2cc(F)c3c(nc(CC(C)C)n3C)c21
- Properties:
- ChEMBL ID: CHEMBL485346
- Molecule type: Small molecule
- Molecular weight: 358.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.92
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.78

## 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: CCCCCCc1nc2c3c(cc(F)c2n1C)c(=O)c(C(=O)NC)cn3CC
- Properties:
- ChEMBL ID: CHEMBL521456
- Molecule type: Small molecule
- Molecular weight: 386.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.92
- LogP: 3.53
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytidine Deaminase Inhibition in mouse Kidney
- Target name: Cytidine deaminase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1NCC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2311129
- Molecule type: Small molecule
- Molecular weight: 262.26
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 122.49
- LogP: -2.8
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 400; units nM; pChEMBL 6.4
- type Ki; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: O=C1CN(C2O[C@H](CO)[C@@H](O)[C@H]2O)CCN1
- Properties:
- ChEMBL ID: CHEMBL608656
- Molecule type: Small molecule
- Molecular weight: 232.24
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 102.26
- LogP: -3.14
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 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: Cc1ccc(S(=O)(=O)N2Cc3ccccc3OC[C@@H]2Cc2ccc(OCCN3CCCCC3)cc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3092567
- Molecule type: Small molecule
- Molecular weight: 557.16
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.08
- LogP: 5.48
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3230; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N2Cc3ccccc3OCC2Cc2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3092745
- Molecule type: Small molecule
- Molecular weight: 409.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of GFP-tagged survivin dimerization in HUVEC assessed as distorted, diffused or decondensed CPC organization at 10 nM after 48 hrs by real-time video microscopy relative to control
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: Baculoviral IAP repeat-containing protein 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(-c2cc(Cl)ccc2O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2424939
- Molecule type: Small molecule
- Molecular weight: 535
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.34
- LogP: 7.1
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.22

## 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: N#Cc1c(-c2cccc(OCc3ccccc3)c2)cc(-c2cc(Cl)cc(I)c2O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2424941
- Molecule type: Small molecule
- Molecular weight: 554.77
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.11
- LogP: 6.12
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Microsporum gypseum by colorimetric broth microdilution method
- Assay organism: Nannizzia gypsea
- Target name: Nannizzia gypsea
- Target type: ORGANISM
- Target organism: Nannizzia gypsea

## Reference Molecule A
- Canonical SMILES: CC1=C[C@]23O[C@@H]4C[C@@H](O)[C@](C)([C@@]2(C)CC1)[C@]4(CO)O3
- Properties:
- ChEMBL ID: CHEMBL4518924
- Molecule type: Unknown
- Molecular weight: 266.34
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 1.36
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.7

## 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: CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(CO)CC[C@]3(C)[C@]1(C)[C@]21CO1
- Properties:
- ChEMBL ID: CHEMBL4534533
- Molecule type: Unknown
- Molecular weight: 308.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 1.58
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Aspergillus fumigatus ATCC 90906 by broth dilution method
- Assay organism: Aspergillus fumigatus
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1
- Properties:
- ChEMBL ID: CHEMBL497530
- Molecule type: Small molecule
- Molecular weight: 348.57
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.51
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.3

## 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: CCCCCCCCCCCCCCCc1cc(O)cc(O)c1
- Properties:
- ChEMBL ID: CHEMBL98610
- Preferred name: CARDOL
- Molecule type: Small molecule
- Molecular weight: 320.52
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.73
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A549 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1cc(O)c(O)c(-c2cc(CC=C)cc(OC)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL1958308
- Molecule type: Small molecule
- Molecular weight: 312.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
- Properties:
- ChEMBL ID: CHEMBL1086580
- Molecule type: Small molecule
- Molecular weight: 312.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 3.66
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of rat liver ornithine decarboxylase using DL-[1-14C]ornithine as substrate at 4 mM after 1 hr by dixon plot analysis
- Assay organism: Rattus norvegicus
- Target name: Ornithine decarboxylase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(N)(CCN)C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL3247541
- Molecule type: Small molecule
- Molecular weight: 168.62
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 89.34
- LogP: -0.44
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.53

## 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(N)(CCCCN)C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL3247540
- Molecule type: Small molecule
- Molecular weight: 196.68
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 89.34
- LogP: 0.34
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.55

## 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: Antimalarial activity against Plasmodium berghei infected in mouse assessed as reduction in parasitemia at 10 mg/kg/day, po for 4 days measured up to day 7
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(C)CCCNC(C)CCCNC(C)CCCN)c2ncccc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3218203
- Molecule type: Small molecule
- Molecular weight: 551.26
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 96.26
- LogP: 5.48
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.13

## 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: COc1cc(NC(C)CCCNC(C)CCCNC(C)CCCNC(C)CCCN)c2nc(C(C)(C)C)ccc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3218204
- Molecule type: Small molecule
- Molecular weight: 607.37
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 96.26
- LogP: 6.78
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro bioactivity on electrically induced smooth muscle contraction of guinea pig ileum by GPI assay
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL408741
- Molecule type: Protein
- Molecular weight: 1050.24
- Heavy atoms: 76
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 13
- TPSA: 438.99
- LogP: -2.45
- Rotatable bonds: 31
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.2; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)[N+](C)(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL292487
- Molecule type: Small molecule
- Molecular weight: 669.87
- Heavy atoms: 48
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 215.02
- LogP: -0.66
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 2
- Fraction Csp3: 0.5
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.51