jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against Rhizoctonia solani infested in rice seedling incubated for 40 hr in moist chamber followed by incubation for 3 days in greenhouse conditions
- Assay organism: Rhizoctonia solani
- Target name: Rhizoctonia solani
- Target type: ORGANISM
- Target organism: Rhizoctonia solani

## Reference Molecule A
- Canonical SMILES: CC1CCc2c(NC(=O)c3cccnc3Cl)cccc21
- Properties:
- ChEMBL ID: CHEMBL2286811
- Molecule type: Small molecule
- Molecular weight: 286.76
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 4.04
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 52480.75; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: CC1(C)CCc2c(NC(=O)c3cccnc3Cl)cccc21
- Properties:
- ChEMBL ID: CHEMBL2286812
- Molecule type: Small molecule
- Molecular weight: 300.79
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 4.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 2a JFH1 infected in human YSGR-JFH replicon cells assessed as inhibition of virus RNA level after 72 hrs by quantitative RT-PCR
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3c4nc(c(-c5ccc(-c6cc(C(=O)O)cc(C(=O)O)c6)cc5)c5ccc([nH]5)c(-c5ccc(-c6cc(C(=O)O)cc(C(=O)O)c6)cc5)c5ccc([nH]5)c(-c5ccc(-c6cc(C(=O)O)cc(C(=O)O)c6)cc5)c5nc3C=C5)C=C4)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL385913
- Molecule type: Small molecule
- Molecular weight: 1271.22
- Heavy atoms: 96
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 355.76
- LogP: 15.58
- Rotatable bonds: 16
- Ring count: 13
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1380; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc2C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL353314
- Molecule type: Small molecule
- Molecular weight: 790.79
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 206.56
- LogP: 10.12
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CHKA in human HCT116 cells assessed as [3H]phosphocholine formation using [3H]choline chloride as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Choline kinase alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1cc[n+](CCCCCCCCCCCCCC[n+]2ccc(N(C)C)cc2)cc1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3219756
- Molecule type: Small molecule
- Molecular weight: 600.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 14.24
- LogP: -0.22
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CN(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(N(C)C)cc2)cc1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL228000
- Molecule type: Small molecule
- Molecular weight: 572.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 14.24
- LogP: -1
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Rat liver Dihydrofolate reductase
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1c(Cl)c(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)c(Cl)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL431740
- Molecule type: Small molecule
- Molecular weight: 463.28
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 140.4
- LogP: 2.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCC3c4c(N)nc(N)nc4NCC3C2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL299927
- Molecule type: Small molecule
- Molecular weight: 386.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 120.78
- LogP: 1.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human amyloid beta (1 to 42) oligomer measured by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(C)C)cc3)=[O+][B-]3(OC(=O)C(=O)O3)O2)cc1
- Properties:
- ChEMBL ID: CHEMBL5186511
- Molecular weight: 460.3
- Heavy atoms: 34
- Hydrogen bond acceptors: 7
- TPSA: 79.61
- LogP: 3.1
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3.8; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: Cc1c(/C=C/C2=CC(/C=C/c3cnn(-c4ccccc4)c3C)=[O+][B-](F)(F)O2)cnn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5207355
- Molecular weight: 484.32
- Heavy atoms: 36
- Hydrogen bond acceptors: 3
- TPSA: 56.17
- LogP: 5.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 FHR2 replication in MT4 cells
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@]12CCC(C)(C)C=C1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL214175
- Molecule type: Small molecule
- Molecular weight: 698
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 130
- LogP: 8.82
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CrtN in Staphylococcus aureus NF65Y assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
- Assay organism: Staphylococcus aureus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl
- Properties:
- ChEMBL ID: CHEMBL4075121
- Molecule type: Small molecule
- Molecular weight: 391.94
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
- Properties:
- ChEMBL ID: CHEMBL4077944
- Molecule type: Small molecule
- Molecular weight: 432.01
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Fructose-1,6-bisphosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)cccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4798806
- Molecule type: Unknown
- Molecular weight: 451.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.52
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)NC(=O)c2nc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4755209
- Molecule type: Unknown
- Molecular weight: 500.96
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.55
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Tetragenococcus halophilus assessed as absence of growth after 18 hrs by conventional broth dilution assay
- Assay organism: Tetragenococcus halophilus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Cc1cc(O)cc2oc(/C=C/C[C@H](C)O)cc(=O)c12
- Properties:
- ChEMBL ID: CHEMBL3426566
- Molecule type: Small molecule
- Molecular weight: 332.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.97
- LogP: 2.39
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## 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(C)COC(=O)Cc1cc(O)cc2c1C(=O)C[C@H](C[C@H](C)O)O2
- Properties:
- ChEMBL ID: CHEMBL3426560
- Molecule type: Small molecule
- Molecular weight: 336.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at recombinant human GAL4-DBD-fused LXRbeta-LBD expressed in HEK293T cells measured after 12 to 14 hrs by dual-glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL62136
- Preferred name: T091317
- Molecule type: Small molecule
- Molecular weight: 481.34
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL705
- Preferred name: ALITRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]muscimol from GABAA receptor in Sprague-Dawley rat brain synaptic membranes after 60 mins by Topcount scintillation counting method
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1cn(C2CCNCC2)nn1
- Properties:
- ChEMBL ID: CHEMBL4294420
- Molecule type: Small molecule
- Molecular weight: 168.2
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.97
- LogP: -0.09
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.61

## 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 Ki; relation =; value 54954.09; units nM; pChEMBL 4.26
- type Ki; relation =; value 55000; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: Oc1nnn(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4295024
- Molecule type: Small molecule
- Molecular weight: 362.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.97
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of xanthine/xanthine oxidase-mediated NOx production at 100 uM after 1 hr by Griess test
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN(CCCC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2398454
- Molecule type: Small molecule
- Molecular weight: 160.17
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 83.63
- LogP: -0.14
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.6

## 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: CN(CCCC(=O)O)/C(N)=N/O
- Properties:
- ChEMBL ID: CHEMBL2398453
- Molecule type: Small molecule
- Molecular weight: 175.19
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 99.15
- LogP: -0.51
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli assessed as inhibition of bacterial growth by two-fold serial broth dilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C1c2cccc3cccc(c23)C(=O)N1Nc1nc(N2CCOCC2)nc(N2CCN(c3ccccc3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5630908
- Molecular weight: 536.6
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 107.03
- LogP: 2.81
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc(CNc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL397731
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 75.2
- LogP: 2.93
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Selenastrum capricornutum
- Target type: ORGANISM
- Target organism: Selenastrum capricornutum

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3
- Properties:
- ChEMBL ID: CHEMBL1488010
- Preferred name: HAPLAMINE
- Molecule type: Small molecule
- Molecular weight: 257.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 2.72
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15900; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC1(C)C=Cc2c(O)nc3ccccc3c2O1
- Properties:
- ChEMBL ID: CHEMBL1507844
- Preferred name: FLINDERSINE
- Molecule type: Small molecule
- Molecular weight: 227.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 3.12
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on DNase production in Pseudomonas aeruginosa 5541 after 24 hr
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCCc1ccccc1NC(=S)NC(=O)c1cnn(C)c1
- Properties:
- ChEMBL ID: CHEMBL2236079
- Molecule type: Small molecule
- Molecular weight: 302.4
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.85

## 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: CCc1ccccc1NC(=S)NC(=O)c1cnn(C)c1
- Properties:
- ChEMBL ID: CHEMBL2236077
- Molecule type: Small molecule
- Molecular weight: 288.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 2.11
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0