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: Immunosuppressive activity in BALB/c mouse splenocytes assessed as inhibition of LPS-induced B cell proliferation by measuring [3H]-thymidine uptake by beta scintillation counter analysis
- Assay organism: Mus musculus
- Assay cell type: Splenocyte
- Target name: Splenocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OC[C@H](Cc1cc2c(cc1O)OCO2)[C@](O)(CO)Cc1cc2c(cc1O)OCO2
- Properties:
- ChEMBL ID: CHEMBL5425477
- Molecular weight: 406.39
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 138.07
- LogP: 0.67
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26700; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Leucine-rich repeat serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cccc(-c2ccc(-c3c(-c4ccncc4)n[nH]c3C(F)(F)F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5208171
- Molecular weight: 444.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.73
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## 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 EC50; relation =; value 16700; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2n[nH]cc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)cc(C)n1
- Properties:
- ChEMBL ID: CHEMBL5190962
- Molecular weight: 404.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.73
- LogP: 4.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of renal cyst development in embryonic kidney of 8-Br-cAMP induced C57BL/6 mouse mouse model of autosomal dominant polycystic kidney disease assessed as residence time dependent measured after 8 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL344159
- Preferred name: TOLVAPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 448.95
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 5.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.54

## 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: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCCCN3CCOCC3)c3cc(Cl)ccc32)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5182998
- Molecular weight: 603.21
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.91
- LogP: 6.78
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.25

## 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 recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
- Assay organism: Homo sapiens
- Target name: Platelet-activating factor acetylhydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(C)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
- Properties:
- ChEMBL ID: CHEMBL3793795
- Molecule type: Small molecule
- Molecular weight: 474.81
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 5.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: Cn1c(N2CCSCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
- Properties:
- ChEMBL ID: CHEMBL3793007
- Molecule type: Small molecule
- Molecular weight: 547.93
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.59
- LogP: 5.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to adrenergic Alpha-1D receptor
- Target name: Alpha-1D adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL301707
- Molecule type: Small molecule
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.36
- LogP: 2
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.36; units nM; pChEMBL 9.44

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL543741
- Molecule type: Small molecule
- Molecular weight: 458.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.09
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells at 10'-6 M after 96 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: CC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3[C@H](/C=C(\C)C(=O)[C@@]2(O)C[C@@H]1C)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL1801686
- Molecule type: Small molecule
- Molecular weight: 376.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 3.04
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.56

## 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: CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL1801692
- Molecule type: Small molecule
- Molecular weight: 402.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 4.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as inhibition of cell proliferation 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: Cc1nc2ccccn2c1/C=C/C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL3593246
- Molecule type: Small molecule
- Molecular weight: 425.49
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.52
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6216; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cnc3ccccn23)cc1
- Properties:
- ChEMBL ID: CHEMBL3593305
- Molecule type: Small molecule
- Molecular weight: 411.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.52
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C=C/c2c[nH]c3ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1172549
- Molecule type: Small molecule
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.55
- LogP: 4.09
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1170994
- Molecule type: Small molecule
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 4.09
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Chikungunya virus Indian Ocean strain 899 infected in African green monkey Vero cells assessed as inhibition of viral-induced cytopathic effect measured on day 5 post infection by MTS/PMS assay
- Assay organism: Chikungunya virus
- Assay cell type: Vero
- Target name: Chikungunya virus
- Target type: ORGANISM
- Target organism: Chikungunya virus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(/C=C/NC(=O)N/N=C/c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4214481
- Molecule type: Small molecule
- Molecular weight: 337.42
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 73.72
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CCOc1ccc(/C=N/NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1OCC
- Properties:
- ChEMBL ID: CHEMBL4213257
- Molecule type: Small molecule
- Molecular weight: 406.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 4.67
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VCAM binding to integrin alpha4beta1 by human whole blood assay
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Integrin alpha-V/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL234562
- Molecule type: Small molecule
- Molecular weight: 534.23
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.29
- LogP: 6.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL91485
- Molecule type: Small molecule
- Molecular weight: 474.34
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.86
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL285063
- Molecule type: Small molecule
- Molecular weight: 369.22
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.3; units nM; pChEMBL 8.37

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
- Properties:
- ChEMBL ID: CHEMBL49986
- Molecule type: Small molecule
- Molecular weight: 370.21
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.8
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mitochondrial protein synthesis in human PC-3 cells at 100 uM incubated for 5 days
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4863829
- Preferred name: OBELDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 361.36
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 155.99
- LogP: -0.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## 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: N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2016757
- Preferred name: GS-441524
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 291.27
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.92
- LogP: -1.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate after 10 mins by spectrofluorometric analysis
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
- Properties:
- ChEMBL ID: CHEMBL374508
- Preferred name: E-64
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 172.43
- LogP: -1.46
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(Nc2c(Nc3ccc(C(C)(C)C)cc3)c(=O)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3218316
- Molecule type: Small molecule
- Molecular weight: 376.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.2
- LogP: 5.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expressed in Escherichia coli PA414 assessed as decrease in DHFR steady state activity at 500 uM using [3',5',7,9-3H]-H2folate as substrate preincubated for 16 hrs with DTT prior to NADPH addition and incubated for 5 mins followed by substrate addition and measured after 5 mins by NADPH based radiometric chemical quench assay relative to control
- Assay organism: Cryptosporidium hominis
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Cryptosporidium hominis

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(S)c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4471522
- Molecule type: Unknown
- Molecular weight: 259.33
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 49.33
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## 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: Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4551693
- Molecule type: Unknown
- Molecular weight: 296.15
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.26
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-MEL-1 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-1
- Target name: SK-MEL-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@H](O)/C(C)=C\C[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL458729
- Molecule type: Small molecule
- Molecular weight: 306.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 2.06
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19500; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](OC(C)=O)CC[C@@](C)(O)[C@H]3[C@@H](OC(C)=O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL456557
- Molecule type: Small molecule
- Molecular weight: 366.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 1.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.55