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: Antibacterial activity against Pseudomonas putida by broth dilution assay
- Assay organism: Pseudomonas putida
- Target name: Pseudomonas putida
- Target type: ORGANISM
- Target organism: Pseudomonas putida

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@@H](C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3286881
- Molecule type: Small molecule
- Molecular weight: 488.71
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- 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: CC(=O)OC[C@H](C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3286882
- Molecule type: Small molecule
- Molecular weight: 488.71
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatum
- Assay organism: Rattus norvegicus
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2cc(-c3ccccc3Cl)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL190301
- Molecule type: Small molecule
- Molecular weight: 484.39
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.13
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27.79; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc3[nH]c(=O)n(CCCN4CCN(c5ccccc5OC)CC4)c(=O)c3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL190034
- Molecule type: Small molecule
- Molecular weight: 489.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.59
- LogP: 2.91
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo antifungal activity against Candida albicans ATCC SC5314 infected in BALB/c mouse assessed as decrease in number of exogenous fungal cells at 10 ug, ip for 14 days by H and E staining based microscopy
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(C(=O)N2CCC(NC(=O)c3nc(-n4cncn4)c4ccccc4n3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5403026
- Molecular weight: 469.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 122.97
- LogP: 2.45
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.45

## 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: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-RX821002 from adrenergic alpha 2 receptor in human brain membrane by liquid scintillation spectroscopy
- Assay organism: Homo sapiens
- Assay tissue: Brain
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.N=C(N)Nc1ccc(Cc2ccc(N=C3NCCN3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3216452
- Molecule type: Small molecule
- Molecular weight: 381.31
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 2
- TPSA: 98.32
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12.3; units nM; pChEMBL 7.91

## Query Molecule B
- Canonical SMILES: Cl.Cl.N=C(NCc1ccco1)Nc1ccc(CCc2ccc(NC3=NCCN3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4762029
- Molecule type: Unknown
- Molecular weight: 475.42
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 97.47
- LogP: 4.42
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PG synthetase activity obtained from bovine seminal vesicles
- Target name: Cyclooxygenase
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL268501
- Preferred name: PROQUAZONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 278.36
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 3.95
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CC(Nc1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL27873
- Molecule type: Small molecule
- Molecular weight: 303.75
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human IDO1
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@H](c1cc(Cl)cc2cncn12)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5203175
- Molecular weight: 264.76
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.53
- LogP: 3.6
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: NC(=O)Nc1ccc(-c2c[nH]c3cc(F)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5177466
- Molecular weight: 269.28
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 70.91
- LogP: 3.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi Y after 5 days
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc2c(c1)OCO2)c1nc(-c2ccc(F)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL2158232
- Molecule type: Small molecule
- Molecular weight: 354.3
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.84
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## 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: O=C(N/N=C/c1ccc2c(c1)OCO2)c1nc(-c2ccc(Br)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL2158234
- Molecule type: Small molecule
- Molecular weight: 415.2
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.84
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Na ion channel (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)OC1CC1
- Properties:
- ChEMBL ID: CHEMBL4749009
- Molecule type: Unknown
- Molecular weight: 383.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.53
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccnc(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4783395
- Molecule type: Unknown
- Molecular weight: 445.42
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.01
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase XIAP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL487149
- Molecule type: Small molecule
- Molecular weight: 476.62
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.53
- LogP: 3.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL375349
- Molecule type: Small molecule
- Molecular weight: 462.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.53
- LogP: 2.66
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal Strep2-tagged HDAC11 (1 to 347 residues) expressed in baculovirus infected insect cells using Boc-Lys(TFA)-AMC as substrate after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4104117
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.25
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 376; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CNc2cccc3ncccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4095667
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.25
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Sodium/glucose cotransporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)OC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1650501
- Molecule type: Small molecule
- Molecular weight: 413.9
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.85
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 488; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: CCOC(=O)CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3787651
- Molecule type: Small molecule
- Molecular weight: 557.04
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.25
- LogP: 2.81
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(-n2cc(COc3ccc(/C=N/Nc4nnc(-c5ccccc5)c(-c5ccccc5)n4)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5273082
- Molecular weight: 569.59
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 146.14
- LogP: 5.72
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38090; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: C(=N\Nc1nnc(-c2cccs2)c(-c2cccs2)n1)/c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5287811
- Molecular weight: 402.51
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 78.85
- LogP: 5.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of protein interaction between beta-catenin K181A mutant (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4462309
- Molecule type: Unknown
- Molecular weight: 696.59
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 126.08
- LogP: 6.06
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL4583576
- Molecule type: Unknown
- Molecular weight: 666.65
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 71.62
- LogP: 7.95
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiglycation activity using BSA assessed as inhibition of AGE formation incubated at 37 degC for 9 days by fluorescence assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4cccc(C)c4[nH]3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3317803
- Molecule type: Small molecule
- Molecular weight: 384.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 4.31
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc2nc(-c3ccc(C(=O)N/N=C/c4ccc(Cl)cc4)cc3)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3317800
- Molecule type: Small molecule
- Molecular weight: 388.86
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.14
- LogP: 4.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against BHK cells up to 100 ug/ml by carbol fuschin assay
- Assay organism: Mesocricetus auratus
- Assay cell type: BHK
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/N=C1/S[C@@H]([C@H](C)c2c[nH]c3ccccc23)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL3247563
- Molecule type: Small molecule
- Molecular weight: 287.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.46
- LogP: 2.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.92

## 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(NCc2ccccc2)SC1Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3247550
- Molecule type: Small molecule
- Molecular weight: 335.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.25
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against MMP-9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(Oc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL191106
- Molecule type: Small molecule
- Molecular weight: 580.62
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 172.24
- LogP: 4.59
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.2

## 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 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL187523
- Molecule type: Small molecule
- Molecular weight: 492.55
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 125.71
- LogP: 4.74
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.63