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: Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell proliferation after 3 days by 3H-thymidine incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2c(C=O)c(C)c(C)c2-c2ccc(OC)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3808411
- Molecule type: Small molecule
- Molecular weight: 351.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.69
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8430; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2c(C)c(C)c(-c3cc(OC)c(OC)c(OC)c3)c2-c2ccc(OC)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3809030
- Molecule type: Small molecule
- Molecular weight: 489.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.31
- LogP: 6.18
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of biofilm formation in Enterococcus faecalis ATCC 29212 at 6.25 ug/ml incubated for 24 hrs by Calgary biofilm device assay
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: Cc1cc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)ccc1Br
- Properties:
- ChEMBL ID: CHEMBL5204186
- Molecular weight: 530.34
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.15
- LogP: 6.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(Br)c(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5200561
- Molecular weight: 584.31
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.15
- LogP: 7.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.23

## 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: Antiproliferative activity against human A549 cells 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: O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Br)cc(Br)cc1/C=N/OCc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2018125
- Molecule type: Small molecule
- Molecular weight: 688.03
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 117.1
- LogP: 8.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.13

## 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 6190; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Br)cc(Br)cc1/C=N\OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2018122
- Molecule type: Small molecule
- Molecular weight: 619.14
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 117.1
- LogP: 7.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N1CC(C(C)(C)O)C1
- Properties:
- ChEMBL ID: CHEMBL5427952
- Molecular weight: 554.68
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 155.23
- LogP: 2.87
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCCF
- Properties:
- ChEMBL ID: CHEMBL5405737
- Molecular weight: 516.6
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 143.79
- LogP: 3.12
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human LOX cells xenografted athymic nude mouse at 1.33 mg/kg, ip administered daily for 5 days
- Assay organism: Homo sapiens
- Assay cell type: LOX
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C[C@H](O)C#CC#CC/C=C\CCCCCCC
- Properties:
- ChEMBL ID: CHEMBL368712
- Preferred name: FALCARINOL
- Molecule type: Small molecule
- Molecular weight: 244.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 3.85
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)C=C
- Properties:
- ChEMBL ID: CHEMBL459266
- Molecule type: Small molecule
- Molecular weight: 258.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.59
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Mus musculus Swiss albino (mouse) assessed as mortality at 25 mg/kg, po
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nnc(Sc2ccc(F)cc2)s1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2263298
- Molecule type: Small molecule
- Molecular weight: 331.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.88
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## 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=C(Nc1nnc(Sc2ccc(C(F)(F)F)cc2)s1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2263296
- Molecule type: Small molecule
- Molecular weight: 381.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.88
- LogP: 4.96
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CF1 albino mouse at 300 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(C)(C)C1(C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL453005
- Molecule type: Small molecule
- Molecular weight: 156.22
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 2.14
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.63

## 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: CC1(C)C(C)(C)C1(F)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL469332
- Molecule type: Small molecule
- Molecular weight: 160.19
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ICMT in human AD293 cells transfected GFP-fused K-Ras4A assessed as induction of K-Ras4A mislocalization at 5 uM by laser scanning confocal microscopic analysis
- Assay organism: Homo sapiens
- Target name: Protein-S-isoprenylcysteine O-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL240860
- Preferred name: CYSMETHYNIL
- Molecule type: Small molecule
- Molecular weight: 376.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 48.02
- LogP: 6.01
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4443226
- Molecule type: Unknown
- Molecular weight: 423.6
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 5.71
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant rat/human ADAMTS12 hybrid using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins and measured by FRET assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@](CNC(=O)c2cnn(-c3ccc(F)c(F)c3)n2)(C2CC2)N1
- Properties:
- ChEMBL ID: CHEMBL5094941
- Molecule type: Unknown
- Molecular weight: 376.32
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.01
- LogP: 0.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 175; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)[C@](CNC(=O)c2cnn(-c3cnsc3)n2)(C2CC2)N1
- Properties:
- ChEMBL ID: CHEMBL5082246
- Molecule type: Unknown
- Molecular weight: 347.36
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 130.9
- LogP: -0.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Ceramide glucosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCN1CC[C@H](O)[C@@H](O)[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL2011637
- Molecule type: Small molecule
- Molecular weight: 203.28
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 63.93
- LogP: -0.43
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.58

## 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: OC[C@@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL2011626
- Molecule type: Small molecule
- Molecular weight: 381.56
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 73.16
- LogP: 2.18
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in DOCA-salt hypertensive Wistar rat model assessed as change in seminal vesicle weight at 100 mg/kg, po qd for 18 days measured 24 hrs post 7th and 14th last dose by tail-cuff method
- Assay organism: Rattus norvegicus
- Assay tissue: Seminal vesicle
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1393
- Preferred name: SPIRONOLACTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.58
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.44
- LogP: 4.85
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
- Properties:
- ChEMBL ID: CHEMBL3337829
- Molecule type: Small molecule
- Molecular weight: 417.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.38
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDGF-BB-stimulated Rac1 activity in human aortic smooth muscle cells assessed as reduction of Rac1GTP level after 4 hrs by G-LISA
- Assay organism: Homo sapiens
- Target name: Ras-related C3 botulinum toxin substrate 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL558673
- Molecule type: Small molecule
- Molecular weight: 414.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.5
- LogP: 3.83
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12200; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
- Properties:
- ChEMBL ID: CHEMBL550826
- Molecule type: Small molecule
- Molecular weight: 405.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 126.55
- LogP: 2.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine-threonine protein phosphatase 2A regulatory subunit
- Target type: SINGLE PROTEIN
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL48449
- Preferred name: CANTHARIDIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 196.2
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77
- type IC50; relation =; value 200; units nM; pChEMBL 6.7
- type IC50; relation =; value 260; units nM; pChEMBL 6.58
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H](Cc1c[nH]cn1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL100883
- Molecule type: Small molecule
- Molecular weight: 305.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 112.59
- LogP: -0.43
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in Sprague-Dawley rat liver microsomes assessed as compound degradation by measuring half life incubated for 120 mins by HPLC and UV analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3741422
- Molecule type: Small molecule
- Molecular weight: 644.78
- Heavy atoms: 47
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 227.54
- LogP: 1.58
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.05

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

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

## Query Molecule B
- Canonical SMILES: CN(C(=O)c1ccccc1)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4563546
- Molecule type: Unknown
- Molecular weight: 552.68
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 209.52
- LogP: 0.35
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in ammonia production preincubated with enzyme followed by addition of varying levels of urea as substrate measured for 120 mins by Lineweaver-Burk plot analysis
- Assay organism: Sporosarcina pasteurii
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C/C1=CC(=O)CCC1
- Properties:
- ChEMBL ID: CHEMBL4068193
- Molecule type: Small molecule
- Molecular weight: 180.2
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 1.39
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.48

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL450836
- Molecule type: Small molecule
- Molecular weight: 162.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1