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: Inhibition of (BChE) Butyrylcholinesterase of horse serum
- Assay organism: Equus caballus
- Target name: Butyrylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Nc1c2c(nc3cccc(Cl)c13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL134057
- Molecule type: Small molecule
- Molecular weight: 232.71
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 3.35
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.7; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2O
- Properties:
- ChEMBL ID: CHEMBL51934
- Preferred name: VELNACRINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 214.27
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.14
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human non-small-cell lung carcinoma cell line H460 (NSCLC-H460)
- Assay organism: Homo sapiens
- Assay cell type: carcinoma cell line
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL418843
- Molecule type: Small molecule
- Molecular weight: 633.7
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.01
- LogP: 6.42
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1450; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCc1c2ccccc2cc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL112977
- Molecule type: Small molecule
- Molecular weight: 581.63
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.01
- LogP: 5.94
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonism was determined as concentration required to inhibit quinpirole-induced mitogenesis in CHOp cells
- Assay cell type: CHOp
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL611207
- Molecule type: Small molecule
- Molecular weight: 386.59
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.54
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4
- type IC50; relation =; value 16; units nM; pChEMBL 7.8
- type IC50; relation =; value 10; units nM; pChEMBL 8
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL608530
- Molecule type: Small molecule
- Molecular weight: 386.59
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.54
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of alpha-Synuclein (unknown origin) fibrillation assessed as inhibition of formation of beta-sheet conformation at 30 uM measured after 72 hrs by CD spectroscopy
- Assay organism: Homo sapiens
- Target name: Alpha-synuclein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2oc(=O)ccc2c1)c1cc(O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5583798
- Molecular weight: 297.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 2.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## 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(/C=C/c1cc(O)ccc1O)Nc1ccc2oc(=O)c(NC(=O)/C=C/c3cc(O)ccc3O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5593502
- Molecular weight: 500.46
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 169.33
- LogP: 3.92
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
- Target name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL323256
- Molecule type: Small molecule
- Molecular weight: 387.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.92
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79432.82; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(-c2cccc(F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL104295
- Molecule type: Small molecule
- Molecular weight: 345.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of cell differentiation of human HL60 cells to monocytes by NBT reduction assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](O)CC(=C/C=C/C[C@H](C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL456835
- Molecule type: Small molecule
- Molecular weight: 350.54
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 4.53
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: C=C1[C@H](O)CC(=C/C=C/C[C@@H](C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL512922
- Molecule type: Small molecule
- Molecular weight: 350.54
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 4.53
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2407708
- Molecule type: Small molecule
- Molecular weight: 368.87
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.47
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.9

## 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 Ki; relation =; value 42.6; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(N2C(=O)CSC2c2cccc(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2407715
- Molecule type: Small molecule
- Molecular weight: 352.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.47
- LogP: 2.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6J mouse assessed as heart pathological morphological changes at 2 mg/kg administered for 7 days by hematoxylin-eosin staining based analysis
- Assay organism: Mus musculus
- Assay tissue: Heart
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1c2cc(Cl)c3c4c(Oc5ccc(OCc6cn(CCCN7C[C@H](O)[C@@H](O)[C@H](O)[C@H]7CO)nn6)cc5)cc5c6c(cc(Oc7ccc(OCc8cn(CCCN9C[C@H](O)[C@@H](O)[C@H](O)[C@H]9CO)nn8)cc7)c(c7c(Oc8ccc(OCc9cn(CCCN%10C[C@H](O)[C@@H](O)[C@H](O)[C@H]%10CO)nn9)cc8)cc(c2c37)C(=O)N1Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)c64)C(=O)N(Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)C5=O
- Properties:
- ChEMBL ID: CHEMBL5179216
- Molecular weight: 2170.67
- Heavy atoms: 155
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 45
- TPSA: 704.49
- LogP: -3.2
- Rotatable bonds: 44
- Ring count: 20
- Aromatic rings: 13
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## 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=C1c2cc(Oc3ccc(OCc4cn(CCCN5C[C@H](O)[C@@H](O)[C@H](O)[C@H]5CO)nn4)cc3)c3c4c(Oc5ccc(OCc6cn(CCCN7C[C@H](O)[C@@H](O)[C@H](O)[C@H]7CO)nn6)cc5)cc5c6c(cc(Oc7ccc(OCc8cn(CCCN9C[C@H](O)[C@@H](O)[C@H](O)[C@H]9CO)nn8)cc7)c(c7c(Oc8ccc(OCc9cn(CCCN%10C[C@H](O)[C@@H](O)[C@H](O)[C@H]%10CO)nn9)cc8)cc(c2c37)C(=O)N1Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)c64)C(=O)N(Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)C5=O
- Properties:
- ChEMBL ID: CHEMBL5199547
- Molecular weight: 2528.63
- Heavy atoms: 182
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 54
- TPSA: 837.82
- LogP: -4.74
- Rotatable bonds: 54
- Ring count: 23
- Aromatic rings: 15
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Caco2 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL77305
- Preferred name: RUBITECAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 393.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 124.56
- LogP: 1.99
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 112; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]- RTI -55 binding at the Norepinephrine transporter sites on HEK-hNET cells
- Assay cell type: HEK-hNET
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC1(c2ccc3ccccc3c2)c2ccc3ccccc3c2C2=NCCN21
- Properties:
- ChEMBL ID: CHEMBL340281
- Molecule type: Small molecule
- Molecular weight: 350.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 4.26
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.2; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCCN21
- Properties:
- ChEMBL ID: CHEMBL334577
- Molecule type: Small molecule
- Molecular weight: 348.83
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 4.15
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Wnt/beta-Catenin signaling (unknown origin) expressed in recombinant human Wnt-3a-induced Wnt-HEK293 cells assessed as increase in beta-catenin degradation at 1 uM by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-n1nnc(C(=O)Nc2ccc3ccccc3n2)c1C
- Properties:
- ChEMBL ID: CHEMBL4454905
- Molecule type: Unknown
- Molecular weight: 343.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.62

## 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: Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1201303
- Preferred name: PYRVINIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 382.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.05
- LogP: 5.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.19
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Escherichia coli cell wall at 50 uM preincubated with 12.5 to 50 mM Ca2+ for 30 mins followed by incubation with compound for 30 mins
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(OCCc1cc[n+](C)cc1)OCCc1cc[n+](C)cc1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4792704
- Molecule type: Unknown
- Molecular weight: 990.05
- Heavy atoms: 40
- Hydrogen bond acceptors: 2
- TPSA: 34.16
- LogP: -1.28
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.16

## 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: CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(OCCC[N+](C)(C)C)OCCC[N+](C)(C)C.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4784963
- Molecule type: Unknown
- Molecular weight: 950.07
- Heavy atoms: 36
- Hydrogen bond acceptors: 2
- TPSA: 26.4
- LogP: -1.22
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against recombinant bioluminescence Escherichia coli harboring pHK724/pHK555 at 20 uM using PVP encapsulated compound preincubated in dark for 30 mins followed by red light irradiation at 1620 J/cm2 for 180 mins by luminometry
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc(Oc3cc4c(cc3Oc3ccc(S(=O)(=O)Nc5ccc(OC)cc5)cc3)-c3nc-4nc4[nH]c(nc5nc(nc6[nH]c(n3)c3cc(Oc7ccc(S(=O)(=O)Nc8ccc(OC)cc8)cc7)c(Oc7ccc(S(=O)(=O)Nc8ccc(OC)cc8)cc7)cc63)-c3cc(Oc6ccc(S(=O)(=O)Nc7ccc(OC)cc7)cc6)c(Oc6ccc(S(=O)(=O)Nc7ccc(OC)cc7)cc6)cc3-5)c3cc(Oc5ccc(S(=O)(=O)Nc6ccc(OC)cc6)cc5)c(Oc5ccc(S(=O)(=O)Nc6ccc(OC)cc6)cc5)cc43)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4175279
- Molecule type: Unknown
- Molecular weight: 2732.96
- Heavy atoms: 192
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 38
- TPSA: 625.96
- LogP: 27.68
- Rotatable bonds: 48
- Ring count: 25
- Aromatic rings: 23
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.02

## 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(C)NS(=O)(=O)c1ccc(Oc2cc3c(cc2Oc2ccc(S(=O)(=O)NC(C)C)cc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(Oc6ccc(S(=O)(=O)NC(C)C)cc6)c(Oc6ccc(S(=O)(=O)NC(C)C)cc6)cc52)-c2cc(Oc5ccc(S(=O)(=O)NC(C)C)cc5)c(Oc5ccc(S(=O)(=O)NC(C)C)cc5)cc2-4)c2cc(Oc4ccc(S(=O)(=O)NC(C)C)cc4)c(Oc4ccc(S(=O)(=O)NC(C)C)cc4)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4164648
- Molecule type: Unknown
- Molecular weight: 2220.62
- Heavy atoms: 152
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 30
- TPSA: 552.12
- LogP: 18.7
- Rotatable bonds: 40
- Ring count: 17
- Aromatic rings: 15
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte CA1 b using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4761403
- Molecule type: Unknown
- Molecular weight: 494.66
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.97
- LogP: 2.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 64770; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4746908
- Molecule type: Unknown
- Molecular weight: 495.61
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 138.88
- LogP: 2.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL63323
- Preferred name: NIFLUMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 282.22
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 3.54
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.9

## 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: CN(C)C=O
- Properties:
- ChEMBL ID: CHEMBL268291
- Preferred name: DIMETHYLFORMAMIDE
- Molecule type: Small molecule
- Molecular weight: 73.09
- Heavy atoms: 5
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: -0.3
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 0