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 CYP2D6
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL1819090
- Molecule type: Small molecule
- Molecular weight: 424.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.98
- LogP: 1.42
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.69

## 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 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: Cl.Cn1c(=O)c2c(cc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL1819089
- Molecule type: Small molecule
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.98
- LogP: 1.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer against human ER-positive MCF7L cells assessed as cell viability after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1627573
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.6
- LogP: 3.52
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18600; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: CN(C)CCOc1ccc2c(c1[N+](=O)[O-])CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3287934
- Molecule type: Small molecule
- Molecular weight: 388.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.84
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at dog CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
- Assay organism: Canis lupus familiaris
- Assay cell type: HEK293S
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
- Properties:
- ChEMBL ID: CHEMBL2316378
- Molecule type: Small molecule
- Molecular weight: 500.56
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.26
- LogP: 3.29
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.1; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: C[S+]([O-])Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2316386
- Molecule type: Small molecule
- Molecular weight: 539.65
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.84
- LogP: 3.28
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC3 using RHKK(Ac) as substrate by fluorimetric analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL3098691
- Molecule type: Small molecule
- Molecular weight: 390.44
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 136.63
- LogP: 0.84
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)c1
- Properties:
- ChEMBL ID: CHEMBL3098604
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 136.63
- LogP: 1.15
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human ES2 cells after 72 hrs by InuCyte live cell imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: ES-2
- Target name: ES-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL5430935
- Molecular weight: 404.87
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.67
- LogP: 2.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3168; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccccc2C(N)=O)s1
- Properties:
- ChEMBL ID: CHEMBL5436852
- Molecular weight: 260.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DMS-273 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: DMS-273
- Target name: DMS-273
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCCc1ccc(F)cc1)CCc1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1163915
- Molecule type: Small molecule
- Molecular weight: 314.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.26
- LogP: 4.3
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20150; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CCCCN(CCCC)CCCc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1163765
- Molecule type: Small molecule
- Molecular weight: 292.42
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.38
- LogP: 4.43
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at ROR-gammat (unknown origin) by dual FRET assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4472508
- Preferred name: CINTIRORGON
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 603.54
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.14
- LogP: 6.57
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2ccc(COc3c(F)cccc3Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL4851628
- Molecule type: Unknown
- Molecular weight: 485.89
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 5.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum W2 after 48 hrs by LDH colorimetric assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NC(C)CNc3ccnc4cc(Cl)ccc34)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL3103569
- Molecule type: Small molecule
- Molecular weight: 473.96
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.23
- LogP: 5.92
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCOCCOCCNc3ccnc4cc(Cl)ccc34)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL3102865
- Molecule type: Small molecule
- Molecular weight: 548.04
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.69
- LogP: 5.56
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HeLa cells assessed as decrease in accumulation at G0/G1 phase at 0.5 uM after 12 hrs by propidium iodide staining-based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2c(=O)c3ccccc3c3nc4ccccn4c32)cc1
- Properties:
- ChEMBL ID: CHEMBL3103464
- Molecule type: Small molecule
- Molecular weight: 355.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.53
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.49

## 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: COc1ccc(CCn2c(=O)c3ccccc3c3nc4ccccn4c32)cc1
- Properties:
- ChEMBL ID: CHEMBL3103479
- Molecule type: Small molecule
- Molecular weight: 369.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.53
- LogP: 4.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: KEAP1/NRF2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL242080
- Preferred name: E319
- Molecule type: Small molecule
- Molecular weight: 166.22
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.4
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## 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: COC(=O)C1=CC(C)(C)CC(CCCCC2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL3947030
- Molecule type: Small molecule
- Molecular weight: 418.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 3.98
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rat DNA polymerase beta at 100 uM
- Assay organism: Rattus norvegicus
- Target name: DNA polymerase beta
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C/C=C/C(=O)C1=C(OC)OC(C)(/C=C/C=C/C(C)O)C1=O
- Properties:
- ChEMBL ID: CHEMBL457041
- Preferred name: PENICILLIOL A
- Molecule type: Small molecule
- Molecular weight: 292.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 1.84
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## 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: COC1=C(C(=O)CC(C)O)C(=O)C(C)(/C=C/C=C/C(C)O)O1
- Properties:
- ChEMBL ID: CHEMBL513800
- Preferred name: PENICILLIOL B
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 1.04
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SW1990 cells assessed as reduction in cell viability at 10 to 20 uM measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW1990
- Target name: SW1990
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCOc1nonc1S(=O)(=O)c1ccccc1)c1ccc2cccc(OCc3ccc(B(O)O)cc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4749791
- Molecule type: Unknown
- Molecular weight: 588.41
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 173.97
- LogP: 1.91
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- 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: O=C(NCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)c1ccc2cccc(OCc3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4764386
- Molecule type: Unknown
- Molecular weight: 560.59
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 147.56
- LogP: 3.47
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-CGP12177 from recombinant human beta3 adrenergic receptor expressed in HEK Flp-In cell membranes measured after 90 mins by microbeta scintillation counting method
- Assay organism: Homo sapiens
- Target name: Beta-3 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4476784
- Molecule type: Unknown
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.8
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
- Properties:
- ChEMBL ID: CHEMBL2203406
- Molecule type: Small molecule
- Molecular weight: 478.66
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.48
- LogP: 4.16
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5433722
- Molecular weight: 383.4
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 184.45
- LogP: -3.09
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 168.8; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5431609
- Molecular weight: 519.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 174.59
- LogP: 0.51
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MBC
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Klebsiella pneumoniae after 24 hrs by visual and spectrophotometric analysis
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2OC(c3ccccc3)=C(c3ccccc3)N2NC(=S)Nc2ccccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4083392
- Molecule type: Small molecule
- Molecular weight: 514.05
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 45.76
- LogP: 7.11
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.27

## 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 MBC; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1ccc(C2OC(c3ccccc3)=C(c3ccccc3)N2NC(=S)Nc2ccccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4059500
- Molecule type: Small molecule
- Molecular weight: 500.02
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 56.76
- LogP: 6.8
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0