jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at Escherichia coli PgaB at 5 mM in presence of CoCl2 or ZnCl2 by fluorescamine assay deacetylase assay
- Assay organism: Escherichia coli
- Target name: Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1N
- Properties:
- ChEMBL ID: CHEMBL4294477
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: -0.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.56

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

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

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1S
- Properties:
- ChEMBL ID: CHEMBL4294745
- Molecule type: Small molecule
- Molecular weight: 327.4
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 88.02
- LogP: 0.08
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to AATTCAATT-AATTGAATT DNA fragment (unknown origin) by DNaseI footprinting analysis
- Assay organism: Homo sapiens
- Target name: DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc2nc(-c3ccc(OCc4cccc(COc5ccc(-c6nc7ccc(C(=N)N)cc7[nH]6)cc5)c4)cc3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3627919
- Molecule type: Small molecule
- Molecular weight: 606.69
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 175.56
- LogP: 6.5
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.08

## 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: N=C(N)c1ccc2nc(-c3ccc(OCc4cccc(COc5ccc(-c6nc7ccc(C(=N)N)cc7[nH]6)cc5)n4)cc3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3627920
- Molecule type: Small molecule
- Molecular weight: 607.68
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 188.45
- LogP: 5.89
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3K p110delta (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21
- Properties:
- ChEMBL ID: CHEMBL3545366
- Preferred name: VOXTALISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.48
- LogP: 1.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2017974
- Preferred name: BUPARLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 410.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.63
- LogP: 1.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Cytomegalovirus CMV T2798 with pol T813S UL97 C592G double mutant infected in HFF cells by SEAP reporter gene assay
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HFF
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Gastrointestinal toxicity in adjuvant-induced Wistar rat arthritis model assessed as lesion formation in surface epithelium of stomach treated for 7 days measured on day 21 post arthritis induction by hematoxylin and eosin staining-based analysis
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL139
- Preferred name: DICLOFENAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.15
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## 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: NCc1c(-c2ccccc2)c(C(=O)O)c2ccccn12
- Properties:
- ChEMBL ID: CHEMBL4075687
- Molecule type: Small molecule
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 67.73
- LogP: 2.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse J774 cells at 20 ug/ml after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: J774
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@@H](C)NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3133193
- Molecule type: Small molecule
- Molecular weight: 343.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 115.38
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## 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: Cc1c([N+](=O)[O-])cc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3133196
- Molecule type: Small molecule
- Molecular weight: 347.3
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 115.38
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human U251 cells
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c([nH]c3c(O)c(-c4c(C)cc5c([nH]c6c(CC=C(C)C)c(OC)ccc65)c4O)c(C)cc32)c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL510968
- Preferred name: BISMURRAYAFOLINE B
- Molecule type: Small molecule
- Molecular weight: 588.75
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.5
- LogP: 9.69
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.14

## 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: Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)[C@H]1[C@H]3CC(C)(C)Oc4c(C)cc5c6ccccc6n(c5c43)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL525253
- Preferred name: MURRANIMBINE
- Molecule type: Small molecule
- Molecular weight: 526.68
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.18
- LogP: 9.08
- Rotatable bonds: 0
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversible binding potential for rat ATP-Citrate Lyase as carbon-carbon bond cleavage activity in citrate substrate
- Assay organism: Rattus norvegicus
- Target name: ATP-citrate synthase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@@](O)(C(=O)O)[C@H](O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL118715
- Molecule type: Small molecule
- Molecular weight: 208.12
- Heavy atoms: 14
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 152.36
- LogP: -2.28
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@@](O)(C(=O)O)[C@@H](Cl)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL346376
- Molecule type: Small molecule
- Molecular weight: 226.57
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 132.13
- LogP: -1.03
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by scintillation counting
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL216640
- Molecule type: Protein
- Molecular weight: 1361.67
- Heavy atoms: 97
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 17
- TPSA: 590.77
- LogP: -5.01
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.39; units nM; pChEMBL 9.41

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL553657
- Molecule type: Small molecule
- Molecular weight: 1357.64
- Heavy atoms: 97
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 17
- TPSA: 583.27
- LogP: -4.71
- Rotatable bonds: 36
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human COLO205 cells
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: COLO 205
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2\CN(C(=O)CCSCCO)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1773418
- Molecule type: Small molecule
- Molecular weight: 467.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.07
- LogP: 3.7
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2510; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL852
- Preferred name: MELPHALAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.2
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.56
- LogP: 1.93
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Allosteric modulation of gamma-aminobutyric acid receptor A alpha1beta2 expressed in Xenopus oocytes assessed as potentiation of GABA-mediated chloride current at 30 uM by voltage clamp analysis
- Assay cell type: Oocyte
- Target name: GABA-A receptor; GABA-A site (alpha1/beta2 interface)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL513197
- Preferred name: SANDARACOPIMARIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- 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: C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL512164
- Preferred name: ISOPIMARIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant BACE2 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
- Assay organism: Homo sapiens
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCc1ccc(CNC(=O)C(Cc2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2322538
- Molecule type: Small molecule
- Molecular weight: 420.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 5.46
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: NCc1ccc(CNC(=O)Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2322539
- Molecule type: Small molecule
- Molecular weight: 466.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 5.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Penicillin-binding protein 4
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL121924
- Molecule type: Small molecule
- Molecular weight: 344.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.47
- LogP: -4.04
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: C[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL123481
- Molecule type: Small molecule
- Molecular weight: 486.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 152.83
- LogP: -0.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Fibroblast
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4290977
- Molecule type: Small molecule
- Molecular weight: 606.68
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 145.86
- LogP: 3.42
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.17

## 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=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL191426
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 1.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to GPX4 in human ASPC1 cells at 0.2 uM incubated for 1 hr by pull-down based Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: Phospholipid hydroperoxide glutathione peroxidase GPX4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5591910
- Molecular weight: 501.44
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 5.09
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.31

## 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#CCOc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)c3noc(C)c3[N+](=O)[O-])CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5593387
- Molecular weight: 494.94
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.95
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1