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 HCPTPA
- Assay organism: Homo sapiens
- Target name: Low molecular weight phosphotyrosine protein phosphatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(NC(=O)OCc1ccccc1)C(=O)OC.N
- Properties:
- ChEMBL ID: CHEMBL213452
- Molecule type: Small molecule
- Molecular weight: 497.53
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 192.33
- LogP: 2.01
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 82200; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CCOC(=O)CC(Cc1ccc(NS(=O)(=O)O)cc1)(C(=O)OC)C(=O)OC.N
- Properties:
- ChEMBL ID: CHEMBL378423
- Molecule type: Small molecule
- Molecular weight: 420.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 180.3
- LogP: 0.89
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Wickerhamomyces anomalus DSM 6766 assessed as growth inhibition
- Assay organism: Wickerhamomyces anomalus
- Target name: Wickerhamomyces anomalus
- Target type: ORGANISM
- Target organism: Wickerhamomyces anomalus

## Reference Molecule A
- Canonical SMILES: C[C@@]12Cc3c(O)ccc(O)c3[C@@H]3OC(=O)[C@@]4(CC[C@@H]1O2)O[C@@H]34
- Properties:
- ChEMBL ID: CHEMBL5417221
- Molecular weight: 304.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.82
- LogP: 1.33
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.43

## 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@@]12CC3=C(C(=O)C=CC3=O)[C@@H]3OC(=O)[C@@]4(CC[C@@H]1O2)O[C@@H]34
- Properties:
- ChEMBL ID: CHEMBL5398237
- Molecular weight: 302.28
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.5
- LogP: 0.4
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of MMP2 in human HL60 cells assessed as decrease in mRNA expression levels at 6 uM after 24 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nnc(-c2ccc(O)c(O)c2)s1)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL4104293
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.34
- LogP: 3.77
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.71

## 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(C(=O)Nc2nnc(-c3cccc(O)c3O)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4078452
- Molecule type: Small molecule
- Molecular weight: 327.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.34
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to DOPC liposomes at 50 uM and measured upto 600 sec by SPR method
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: C=C/C=C/CC/C=C/C=C/C=C/CC/C=C/[C@H](O)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)C(=C)CC[C@@H](O)[C@@H]2C[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H](O)CO)O2)C[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5403888
- Molecular weight: 740.88
- Heavy atoms: 52
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 261.22
- LogP: -0.87
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.04

## 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: C=C/C=C/CC/C=C/C=C/C=C/CC/C=C/[C@H](O)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)C(=C)CC[C@@H](O)[C@@H]2C[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H](O)/C=C(\C)CC[C@H](O)C[C@H](O)[C@H](O)[C@@H](C)CCO)O2)C[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5415810
- Molecular weight: 955.19
- Heavy atoms: 67
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 321.91
- LogP: 0.35
- Rotatable bonds: 31
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE9A (unknown origin)
- Assay organism: Homo sapiens
- Target name: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1c2c(c3occ(-c4ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c4)c(=O)c3c1O)CCC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL5613182
- Molecular weight: 578.66
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 146.41
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3360415
- Molecule type: Small molecule
- Molecular weight: 396.45
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.93
- LogP: 2.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccc(CNC(=O)CCCN(C)C)cc2)nc1-c1cnn(C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5415635
- Molecular weight: 435.58
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.97
- LogP: 3.93
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 869.5; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Cc1cnc(Nc2ccc(CCNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5418281
- Molecular weight: 412.93
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.73
- LogP: 3.87
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Sindbis virus at 100 uM
- Assay organism: Sindbis virus
- Target name: Sindbis virus
- Target type: ORGANISM
- Target organism: Sindbis virus

## Reference Molecule A
- Canonical SMILES: C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(OC)nc(OC)nc32)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3785685
- Molecule type: Small molecule
- Molecular weight: 336.3
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 131.98
- LogP: -1.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.57

## 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: C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3785220
- Molecule type: Small molecule
- Molecular weight: 325.71
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human placental microsome aromatase expressing human MCF7 cells assessed as reduction in cell viability up to 15 uM after 3 to 6 days by MTT assay in presence of estradiol
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3407536
- Molecule type: Small molecule
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.67
- LogP: 3.24
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.65

## 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: C[C@]12C=CC(=O)C=C1C(CO)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3407539
- Molecule type: Small molecule
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 3
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Wistar rat assessed as protection against maximum electric shock-induced tonic hind limb extension at 10 mg/kg, ip
- Assay organism: Rattus norvegicus
- Assay tissue: Hindlimb
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NCCOc1ccccc1Cl)OCCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL2413362
- Molecule type: Small molecule
- Molecular weight: 323.78
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.24
- LogP: 2.8
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## 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: C=CCCCNC(=O)OCCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL1789558
- Molecule type: Small molecule
- Molecular weight: 237.3
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.01
- LogP: 2.03
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in BALB/C mouse assessed as mortality at up to 300 mg/kg, ip after 15 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1C=CCC(/C=C/c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL1170485
- Molecule type: Small molecule
- Molecular weight: 200.24
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## 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: O=C1C=CC[C@@H](/C=C/c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL1240592
- Molecule type: Small molecule
- Molecular weight: 200.24
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis
- Assay organism: Bacillus anthracis
- Target name: Beta-lactamase II
- Target type: SINGLE PROTEIN
- Target organism: Bacillus anthracis

## Reference Molecule A
- Canonical SMILES: C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1560
- Preferred name: CAPTOPRIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 217.29
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 0.63
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25800; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1
- Properties:
- ChEMBL ID: CHEMBL2087633
- Molecule type: Small molecule
- Molecular weight: 222.27
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.68
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV 1 infected in African green monkey Vero cells assessed as reduction in plaque formation incubated for 36 hrs by crystal violet staining based assay
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: Vero
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: CCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1
- Properties:
- ChEMBL ID: CHEMBL1444013
- Molecule type: Small molecule
- Molecular weight: 466.59
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 86.02
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1780; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV NS4A-tethered single chain NS3 serine protease by spectrophotometric assay
- Assay organism: Hepatitis C virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL593235
- Molecule type: Small molecule
- Molecular weight: 698.95
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 157.02
- LogP: 3.4
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN(C)C(=O)C1CC1)C(C)(C)C)C(C)(C)C)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL593158
- Molecule type: Small molecule
- Molecular weight: 658.88
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 157.02
- LogP: 2.62
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against artemisinin-resistant Plasmodium falciparum R539T infected in O positive erythrocytes assessed as reduction in parasite growth incubated for 48 hrs by giemsa staining based assay
- Assay organism: Plasmodium falciparum
- Assay cell type: Erythrocyte
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL430680
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 46.28
- LogP: 3.42
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2990; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Clc1cc(Cl)c(Cl)c(C2NCCc3c2[nH]c2ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL5408808
- Molecular weight: 351.66
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 5.36
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL186113
- Preferred name: GW-328267
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 482.51
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 195.17
- LogP: -0.58
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 51; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL464859
- Preferred name: NECA
- Molecule type: Small molecule
- Molecular weight: 308.3
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.41
- LogP: -1.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.42