jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: dengue virus type 1
- Target type: ORGANISM
- Target organism: dengue virus type 1

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL5182661
- Molecular weight: 373.33
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.11
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(-c3ccc4cc(F)ccc4n3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4175102
- Molecule type: Small molecule
- Molecular weight: 474.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.1
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Zika virus
- Assay organism: Zika virus
- Target name: Zika virus
- Target type: ORGANISM
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL866
- Preferred name: MYCOPHENOLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 320.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.06
- LogP: 2.73
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.32; units nM; pChEMBL 9.49

## Query Molecule B
- Canonical SMILES: CC(C)c1cc2c(cc1O)[C@@H](O)[C@@H](O)[C@H]1[C@](C)(CO)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL4763844
- Molecule type: Unknown
- Molecular weight: 334.46
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the functional assay performed by obtaining ET-1 concentration-response curves [pA2(ETB)] in isolated rabbit jugularis vein
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1F.[Na+]
- Properties:
- ChEMBL ID: CHEMBL298725
- Molecule type: Small molecule
- Molecular weight: 560.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 119.9
- LogP: 0.5
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.16

## 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 Kd; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL9194
- Preferred name: ATRASENTAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 510.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.54
- LogP: 4.69
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of bovine tubulin polymerization at 3 uM by microplate reader
- Assay organism: Bos taurus
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC(C)Cn1c(-c2c(F)cccc2F)c(Cl)nc(-n2cccn2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3740965
- Molecule type: Small molecule
- Molecular weight: 364.78
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.71
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- 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: CC(C)Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3740243
- Molecule type: Small molecule
- Molecular weight: 382.77
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.71
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGF-induced EGFR-mediated ERK phosphorylation in human A431 cells after 1 hr by immunoblotting method
- 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: CCC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL3218347
- Molecule type: Small molecule
- Molecular weight: 412.29
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 5.07
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1158; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL3218346
- Molecule type: Small molecule
- Molecular weight: 410.28
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@@H]4CNC[C@@H](F)C4)nc4ccsc34)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL5574001
- Molecular weight: 468.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 106.49
- LogP: 4.07
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## 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#CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5724557
- Molecular weight: 564.71
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.97
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis ATCC 6633 after 18 hrs
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2C[C@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL1081215
- Molecule type: Small molecule
- Molecular weight: 484.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.11
- LogP: 3.33
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@@]1(O)C=C1C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1075776
- Preferred name: Swietmanin I
- Molecule type: Small molecule
- Molecular weight: 566.65
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 129.34
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 V27A/S31N double mutant expressed in yeast cells after 46 to 48 hrs
- Assay organism: Influenza A virus
- Target name: Matrix protein 2
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (A/Udorn/307/1972(H3N2))

## Reference Molecule A
- Canonical SMILES: Cc1cc(CNS(=O)(=O)c2ccc(Br)cc2)c(C)o1
- Properties:
- ChEMBL ID: CHEMBL4592186
- Molecule type: Unknown
- Molecular weight: 344.23
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.31
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.93

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCc1csc2ccccc12)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4527371
- Molecule type: Unknown
- Molecular weight: 382.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of porcine aminopeptidase M at 100 uM
- Assay organism: Sus scrofa
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL379315
- Molecule type: Small molecule
- Molecular weight: 382.85
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.97
- LogP: 4.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.76

## 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#CC1=C(/N=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC2CCCCC12
- Properties:
- ChEMBL ID: CHEMBL378860
- Molecule type: Small molecule
- Molecular weight: 412.9
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.59
- LogP: 5.76
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to bovine brain tubulin assessed as reduction in tubulin intrinsic tryptophan fluorescence intensity incubated for 45 mins by spectrophotometry based fluorescence titration assay
- Assay organism: Bos taurus
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1O)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C
- Properties:
- ChEMBL ID: CHEMBL3400851
- Molecule type: Small molecule
- Molecular weight: 478.3
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 86.69
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 55000; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: CCNC(=O)Oc1c(OC)ccc2c1C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C
- Properties:
- ChEMBL ID: CHEMBL3400853
- Molecule type: Small molecule
- Molecular weight: 549.37
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 104.79
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor against human CNE2 cells assessed as cell survival after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CNE-2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1C=C2OCC(O)(c3ccc(F)cc3)c3cccc(c32)C1=O
- Properties:
- ChEMBL ID: CHEMBL1812138
- Molecule type: Small molecule
- Molecular weight: 310.28
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 2.2
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9760; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CC1(O)COC2=CC(=O)C(=O)c3cccc1c32
- Properties:
- ChEMBL ID: CHEMBL1812135
- Molecule type: Small molecule
- Molecular weight: 230.22
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.03
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human OTR expressed in CHO cell membranes assessed as induction of IP1 accumulation at 0.1 to 10 uM measured after 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nccc1NS(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4165132
- Molecule type: Small molecule
- Molecular weight: 271.73
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.99
- LogP: 1.87
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.93

## 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=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL3342790
- Molecule type: Small molecule
- Molecular weight: 368.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.88
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Quisqualate from human mGluR4 receptor expressed in BHK cells
- Assay organism: Homo sapiens
- Assay cell type: BHK
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCP(=O)(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL33567
- Molecule type: Small molecule
- Molecular weight: 183.1
- Heavy atoms: 11
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 120.85
- LogP: -1.03
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL575060
- Preferred name: GLUTAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 147.13
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.74
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Vibrio vulnificus V2 assessed as inhibition of biofilm formation at 50 to 100 ug/ml incubated for 24 hrs by crystal violet staining based assay
- Assay organism: Vibrio vulnificus
- Target name: Vibrio vulnificus
- Target type: ORGANISM
- Target organism: Vibrio vulnificus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5394472
- Molecular weight: 2118.6
- Heavy atoms: 152
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 26
- TPSA: 744.37
- LogP: -1.41
- Rotatable bonds: 71
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.02

## 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: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5422127
- Molecular weight: 2477.29
- Heavy atoms: 173
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 34
- TPSA: 942.9
- LogP: -3.96
- Rotatable bonds: 94
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1089969
- Molecule type: Small molecule
- Molecular weight: 562.62
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.1
- LogP: 7.29
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1088910
- Molecule type: Small molecule
- Molecular weight: 520.97
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.1
- LogP: 6.28
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.41