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 SARS-CoV 3C-like protease by FRET based microplate assay
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL397154
- Molecule type: Small molecule
- Molecular weight: 625.76
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 201.26
- LogP: 0.67
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.11

## 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL238217
- Molecule type: Small molecule
- Molecular weight: 636.79
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 189.23
- LogP: 2.07
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
- Target name: Mitogen-activated protein kinase kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(C)nccn23)n1
- Properties:
- ChEMBL ID: CHEMBL1982563
- Molecule type: Small molecule
- Molecular weight: 420.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.23
- LogP: 4.39
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1995.26; units nM; pChEMBL 5.7; comment active

## Query Molecule B
- Canonical SMILES: CN(C)CC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
- Properties:
- ChEMBL ID: CHEMBL1965631
- Molecule type: Small molecule
- Molecular weight: 375.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.73
- LogP: 2.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against tetracycline deficiency-mediated cell viability loss in human MC65 cells at 1 uM after 72 hrs by MTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: MC65
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
- Properties:
- ChEMBL ID: CHEMBL2386881
- Preferred name: CAPROSPINOL
- Molecule type: Small molecule
- Molecular weight: 512.78
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 7.85
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.21

## 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: COC(=O)CCC(=O)NCCOCCOCCn1cc(C/C(C(=O)/C=C/c2ccc(O)c(OC)c2)=C(O)\C=C\c2ccc(O)c(OC)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL3634276
- Molecule type: Small molecule
- Molecular weight: 694.74
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 200.79
- LogP: 3.16
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on behavioral changes in icv dosed Wistar rat assessed as anxiety-like behavior by open-field studies
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL495946
- Molecule type: Small molecule
- Molecular weight: 356.4
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 124.96
- LogP: -0.27
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## 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: COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CCSC)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL497393
- Molecule type: Small molecule
- Molecular weight: 384.45
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 124.96
- LogP: 0.56
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against EV71 infected in RD cells after 24 hrs by luciferase assay
- Assay organism: Enterovirus A71
- Assay cell type: RD
- Target name: Enterovirus A71
- Target type: ORGANISM
- Target organism: Enterovirus A71

## Reference Molecule A
- Canonical SMILES: O=C(NC(=O)c1ccccc1F)NC1c2ccccc2C2CCCCC21
- Properties:
- ChEMBL ID: CHEMBL3741750
- Molecule type: Small molecule
- Molecular weight: 352.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 4.29
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5250; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2cc3ccccc3cc21
- Properties:
- ChEMBL ID: CHEMBL3740420
- Molecule type: Small molecule
- Molecular weight: 410.43
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 4.46
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKOV3 cells assessed as inhibition of cell proliferation incubated for 72 hrs by conventional ATP quantification method
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1CC[C@@]2(CO2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3585922
- Molecule type: Small molecule
- Molecular weight: 280.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 1.62
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against trophozoite-induced Plasmodium gallinaceum infected in white leghorn chicken assessed as disease cure from parasite infection at 80 mg/kg, sc administered 72 hrs after infection
- Assay organism: Plasmodium gallinaceum
- Target name: Plasmodium gallinaceum
- Target type: ORGANISM
- Target organism: Plasmodium gallinaceum

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL414017
- Molecule type: Small molecule
- Molecular weight: 334.21
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## 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: Cc1ccc(Cl)cc1Sc1ccc2nc(N)nc(N)c2c1
- Properties:
- ChEMBL ID: CHEMBL3272721
- Molecule type: Small molecule
- Molecular weight: 316.82
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.82
- LogP: 3.91
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine pancreas elastase preincubated with N-succinyl-Ala-Ala-Ala-p-nitroanilide substrate for 10 mins followed by enzyme addition and measured after 30 mins by microplate reader assay
- Assay organism: Sus scrofa
- Assay tissue: Pancreas
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnc(-c2ccccc2)o1)Nc1nnc(-c2ccc(F)c(F)c2)s1
- Properties:
- ChEMBL ID: CHEMBL5269097
- Molecular weight: 431.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.8
- LogP: 4.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: COc1ccccc1Cc1nnc(NC(=O)CSc2nnc(-c3ccccc3)o2)s1
- Properties:
- ChEMBL ID: CHEMBL5284430
- Molecular weight: 439.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 103.03
- LogP: 3.92
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell growth measured after 48 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: CCC(C)n1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL5404118
- Molecular weight: 446.29
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 42.95
- LogP: 0.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.33

## 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 IC50; relation =; value 5650; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1cc3ccccc3cc1C2=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5438220
- Molecular weight: 493.36
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.96
- LogP: -0.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human simplex virus 1 KOS infected in HEL cells assessed as reduction in viral cytopathic effect
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn(C/C=C/CP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4202630
- Molecule type: Small molecule
- Molecular weight: 460.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 142.99
- LogP: 1.94
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.21

## 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 EC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Cc1cn(C/C=C/C[P@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccccc2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4212548
- Molecule type: Small molecule
- Molecular weight: 497.49
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119.49
- LogP: 3.39
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL-6 production at 1 to 100 uM after 48 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)c1cc2cccnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1668989
- Molecule type: Small molecule
- Molecular weight: 237.26
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 2.82
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## 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: O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1cc2cccnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1668990
- Molecule type: Small molecule
- Molecular weight: 461.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.4
- LogP: 3.33
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against MSU-induced C57BL/6 mouse BMDM cells assessed as inhibition of MSU-induced ASC upregulation at 10 uM measured after 7 days by western blot analysis
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5186555
- Molecular weight: 358.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.36
- LogP: 4.68
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.56

## 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(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1800685
- Preferred name: PPTN
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum FcB1/Columbia assessed as [3H]hypoxanthine incorporation after 24 hrs by liquid scintillation spectrophotometer
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(CCCc1nccn1C)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL600687
- Molecule type: Small molecule
- Molecular weight: 486.7
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.42
- LogP: 6.66
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(C/C=C/c1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)OC)C(C)C)n1C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL590064
- Molecule type: Small molecule
- Molecular weight: 906.24
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 166.95
- LogP: 8
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of angiotensin-2-stimulated superoxide production in HPAEC cells at 25 uM measured after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HPAEC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccsc1
- Properties:
- ChEMBL ID: CHEMBL3733336
- Molecule type: Small molecule
- Molecular weight: 416.43
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 6.92
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.49

## 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: C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC
- Properties:
- ChEMBL ID: CHEMBL3347550
- Molecule type: Small molecule
- Molecular weight: 390.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 6.84
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCN1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
- Properties:
- ChEMBL ID: CHEMBL124265
- Molecule type: Small molecule
- Molecular weight: 399.51
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.18
- LogP: 1.46
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 996; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCN(/C(S)=N/Cc3ccccc3)CC2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL126388
- Molecule type: Small molecule
- Molecular weight: 464.57
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.54
- LogP: 1.36
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.17