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: Inhibitory Ability Assay: The composition of the assay buffer used in the activity measurement was 50 mM Tris-HCl pH 7.5, 100 mM NaCl, 7.5 mM MgCl2, 3 mM KCl, 0.01% Tween 20, 0.1% BSA, 1 mM DTT. The enzymatic reaction was carried out hereto by using the peptide substrate labeled with ATP of 50 mM concentration and biotin of 0.5 mM concentration. The analysis of an EGFR activity inhibitory effect of the compound was carried out in accordance with the analysis reaction recipe below.Component 1: 4 ml of EGFR wild-type or mutation enzymeComponent 2: 2 ml of compound solutionComponent 3: 4 ml of peptide labeled with ATP and biotinThe enzymatic reaction was initiated by mixing Component 1 and Component 2 first, and then, adding component 3. After the reaction for 2 hours at 37° C., 10 ml of a measurement solution consisting of streptavidin-XL665 provided by Cisbio and anti-phosphotyrosine antibody labeled with europium was added to the enzymatic reaction solution and reacted for 1 hour at ambient temperature. Finally, the ratio of fluorescence values at 615 nm and 665 nm was obtained by using the Envision equipment of Perkin-Elmer, and the enzymatic activity was quantitatively measured, and the inhibitory ability of the compound was confirmed. The measurement values measured at the seven concentrations of the compound were analyzed by using the Prism program (version 5.01, Graphpad Software, Inc.), and IC50 value of the compound was calculated, which is an inhibitory ability indicator.
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCNCC2)ccc1Nc1ncc(Br)c(Nc2ccccc2NS(N)(=O)=O)n1
- Properties:
- ChEMBL ID: CHEMBL5758432
- Molecular weight: 549.46
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 146.53
- LogP: 2.76
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62; comment 1141203

## Query Molecule B
- Canonical SMILES: COc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
- Properties:
- ChEMBL ID: CHEMBL5597916
- Molecular weight: 503.03
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 117.27
- LogP: 4.46
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: DNA polymerase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Human herpesvirus 1 (strain KOS) (HHV-1) (Human herpes simplex virus1)

## Reference Molecule A
- Canonical SMILES: CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)C[C@@H](O)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL479371
- Molecule type: Small molecule
- Molecular weight: 480.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.6
- LogP: 3.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)C[C@@H](O)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL481172
- Molecule type: Small molecule
- Molecular weight: 469.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.85
- LogP: 3.47
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL103410
- Molecule type: Small molecule
- Molecular weight: 354.36
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 3.07
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: O=C(O)c1[nH]c(C(=O)O)c(-c2ccc(O)c(O)c2)c1-c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL342488
- Molecule type: Small molecule
- Molecular weight: 371.3
- Heavy atoms: 27
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 171.31
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli MurD ligase assessed as addition of D-[14C]glu to UDP-N-acetyl-muramoyl-L-alanine after 30 mins by radioactivity assay
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)CC[C@@H](NC(=O)c1cccc(CNc2ccc(/C=C3\SC(=O)NC3=O)cc2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1236691
- Molecule type: Small molecule
- Molecular weight: 483.5
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 161.9
- LogP: 2.67
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85000; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: O=C(O)CC[C@@H](NC(=O)c1ccc(COc2ccc(/C=C3\SC(=S)NC3=O)cc2OCC(=O)O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1928357
- Molecule type: Small molecule
- Molecular weight: 574.59
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 188.56
- LogP: 2.27
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of firefly luciferase at 10 uM preincubated for 1 hr followed by ATP addition measured after 3 mins by CellTiter-Glo assay
- Assay organism: Lampyridae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NCCC1=CCCCC1)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3739916
- Molecule type: Small molecule
- Molecular weight: 261.32
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 2
- 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 = 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: COc1ccc(C(=O)Nc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2064599
- Molecule type: Small molecule
- Molecular weight: 227.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL4089264
- Molecule type: Small molecule
- Molecular weight: 394.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 4.37
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: C#CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4075667
- Molecule type: Small molecule
- Molecular weight: 332.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 2.81
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U937 cells after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4540522
- Molecule type: Unknown
- Molecular weight: 422.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.63
- LogP: 1.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3C[C@H]4OCCO[C@@H]4C3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4460361
- Molecule type: Unknown
- Molecular weight: 453.43
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 111.75
- LogP: 0.98
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Coxsackie B4 virus at 100 uM
- Assay organism: Coxsackievirus B4
- Target name: Coxsackievirus B4
- Target type: ORGANISM
- Target organism: Coxsackievirus B4

## Reference Molecule A
- Canonical SMILES: C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2094094
- Molecule type: Small molecule
- Molecular weight: 291.27
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.47

## 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: C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3785697
- Molecule type: Small molecule
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 165.56
- LogP: -2.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PTPmu (unknown origin) using DiFMUP as substrate at 100 uM incubated for 30 mins followed by substrate addition at pH 6.5 by standard phosphatase assay based fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein phosphatase mu
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)Cc2c(O)c(C=O)c3c(c2C1)C(=O)OC(O)C3
- Properties:
- ChEMBL ID: CHEMBL506661
- Preferred name: ILLUDALIC ACID
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 1.36
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.6

## 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: COc1ccc2c(c1C=O)CC(O)OC2=O
- Properties:
- ChEMBL ID: CHEMBL454811
- Molecule type: Small molecule
- Molecular weight: 222.2
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 0.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of[3H]U69,593 from kappa opioid receptor of rat brain membranes
- Assay organism: Rattus norvegicus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1OC)[C@@]13C=C(C#N)CC[C@@]1(O)[C@@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL607350
- Molecule type: Small molecule
- Molecular weight: 340.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.72
- LogP: 2.18
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 364; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(O)[C@@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL607349
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 1.87
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](OC(=O)C4CC4)[C@@H]4[C@H]([C@H](C)[C@H]5O[C@]56OC(=O)[C@@](C)(O)[C@]46C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C
- Properties:
- ChEMBL ID: CHEMBL4172639
- Molecule type: Small molecule
- Molecular weight: 744.79
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 15
- TPSA: 214.09
- LogP: 1.01
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.23

## 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 IC50; relation =; value 27.5; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@H]2[C@H]3[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H]2[C@@H]1[C@]1(C)C(=C[C@H]2C)OC(=O)[C@@]1(C)O)[C@]1(C)[C@H](C[C@@H]2O[C@@H]2[C@@H]1OC(C)=O)C(=O)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL1821838
- Preferred name: TACCALONOLIDE A
- Molecule type: Small molecule
- Molecular weight: 702.75
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 201.56
- LogP: 1.41
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells assessed as cell viability at 50 to 100 uM after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL2386236
- Molecule type: Small molecule
- Molecular weight: 331.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.65
- LogP: 1.65
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## 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: Cc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL2385789
- Molecule type: Small molecule
- Molecular weight: 301.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 102.42
- LogP: 1.56
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of Bax protein expression in human HepG2 cells at 50 uM after 3 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\CN(C)C/C(=C\c3ccccc3F)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4165751
- Molecule type: Small molecule
- Molecular weight: 397.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48
- LogP: 3.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.72

## 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: COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(C#N)cc3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4175219
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.79
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B1 expressed in V79 hamster fibroblasts
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 11B1, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cncc(-c2ccc3cccc4c3c2CC4)c1
- Properties:
- ChEMBL ID: CHEMBL372747
- Molecule type: Small molecule
- Molecular weight: 231.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.89
- LogP: 4
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2452; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: c1cncc(-c2ccc3c4c(cccc24)CC3)c1
- Properties:
- ChEMBL ID: CHEMBL199683
- Molecule type: Small molecule
- Molecular weight: 231.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.89
- LogP: 4
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae D 11750/08 at 500 micromol/L after 24 to 48 hrs by broth microdilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)Oc1cc(Cl)ccc1C(=O)Nc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3104293
- Molecule type: Small molecule
- Molecular weight: 452.66
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 6.46
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## 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: CCOP(=O)(OCC)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3104310
- Molecule type: Small molecule
- Molecular weight: 452.66
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 6.46
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0