jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against methicillin-resistant Staphylococcus aureus strain 4 TB5G at 1000 ug/disc after 24 hrs by disc diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)cc(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1770956
- Molecule type: Small molecule
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.39
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.83

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)O[C@H](c1ccccc1)c1cc(O)cc(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1770957
- Molecule type: Small molecule
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.39
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MRP1 (unknown origin) expressed in human 2008 cells assessed as calcein-AM accumulation preincubated for 30 mins before calcein-AM addition measured up to 90 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: 2008
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(-c2ccccc2)oc2c(ccc3ccccc32)c1=O
- Properties:
- ChEMBL ID: CHEMBL2420089
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 4.62
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27500; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2420083
- Molecule type: Small molecule
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 4.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(c1cccc(O)c1)C(C)(C)C(=O)NCC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL347531
- Molecule type: Small molecule
- Molecular weight: 318.46
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 3.38
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 881; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CNC(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL149280
- Molecule type: Small molecule
- Molecular weight: 326.44
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 3.04
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC1
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL525529
- Molecule type: Small molecule
- Molecular weight: 325.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4475126
- Molecule type: Unknown
- Molecular weight: 499.52
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 101.17
- LogP: 3.9
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
- Properties:
- ChEMBL ID: CHEMBL3330226
- Preferred name: MACOZINONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 456.49
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 79.58
- LogP: 4.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RIPK1 kinase domain (unknown origin) (1 to 312 domain) incubated for 30 mins in presence of ATP
- Assay organism: Homo sapiens
- Target name: Receptor-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
- Properties:
- ChEMBL ID: CHEMBL370438
- Molecule type: Small molecule
- Molecular weight: 277.71
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.2
- LogP: 1.91
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)C1=CN(C(=O)CO)[C@H](c3ccc(OC)c(F)c3)[C@@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL5198153
- Molecular weight: 383.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of JAK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CCC[C@H]2[C@](C)(Cc3cc(N4CCCC4=O)ccc3O)[C@@H](C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4580407
- Molecule type: Unknown
- Molecular weight: 381.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 5.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.67

## 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: C=C1CCC[C@H]2[C@](C)(Cc3cc(O)cc4nc5n(c34)CCC5)[C@@H](C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4452883
- Molecule type: Unknown
- Molecular weight: 378.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 6.03
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell proliferation in human SW620 cells expressing wild type B-Raf after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3415553
- Molecule type: Small molecule
- Molecular weight: 489.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.92
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.33

## 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: CCN(C)S(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3415556
- Molecule type: Small molecule
- Molecular weight: 504.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.16
- LogP: 5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mPGES1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Fc1cccc(Cl)c1-c1cnc(-c2ccc(Br)cc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1288945
- Molecule type: Small molecule
- Molecular weight: 351.61
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 5.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## 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: Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3cccc(Cl)c3)nc2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL1289055
- Molecule type: Small molecule
- Molecular weight: 408.26
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 5.98
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pneumocystis jirovecii DHFR expressed in Escherichia coli Rosetta-gami B (DE3) assessed as reduction in consumption of NADPH using 18 uM DHFA as substrate
- Assay organism: Pneumocystis jirovecii
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
- Properties:
- ChEMBL ID: CHEMBL7492
- Preferred name: PIRITREXIM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 325.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.17
- LogP: 2.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2cc(Nc3cccc4ccccc34)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL2382323
- Molecule type: Small molecule
- Molecular weight: 302.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.74
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Log Ki
- Label type: binary
- Binary semantics: activity
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(Br)cc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL149677
- Molecule type: Small molecule
- Molecular weight: 560.44
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 6.25
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- 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 Log Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL343459
- Molecule type: Small molecule
- Molecular weight: 486.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.52
- LogP: 5.41
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Vesicular acetylcholine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(S(=O)(=O)NCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL5894961
- Molecular weight: 460.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 2.36
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89; comment 825477

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL473129
- Molecule type: Small molecule
- Molecular weight: 353.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
- Target name: Serine/threonine-protein kinase PLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
- Properties:
- ChEMBL ID: CHEMBL1095772
- Molecule type: Small molecule
- Molecular weight: 362.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.72
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## 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 IC50; relation =; value 365; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: CC(=O)c1cccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
- Properties:
- ChEMBL ID: CHEMBL1099105
- Molecule type: Small molecule
- Molecular weight: 362.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.79
- LogP: 2.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to unilamellar vesicles of DPPC in D2O at 1:5 drug to lipid molar ratio at 323 K by 2D-NOESY spectroscopic analysis
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL8260
- Preferred name: BAICALEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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: O=c1cc(-c2ccccc2)oc2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL138649
- Preferred name: 6-HYDROXYFLAVONE
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.17
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H295
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1cncc(-c2ccc(C#N)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5408597
- Molecular weight: 244.29
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.68
- LogP: 3.48
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.76

## 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 IC50; relation =; value 3.8; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-c2cncc(-c3cccnc3F)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5414558
- Molecular weight: 309.73
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.57
- LogP: 4.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans SC5314 at 0.25 to 64 ug/ml after 48 hrs by microscopic method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C(=O)O)[C@@H]2[C@@]1(C)C(=O)CCO
- Properties:
- ChEMBL ID: CHEMBL4550460
- Molecule type: Unknown
- Molecular weight: 348.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.74

## 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(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@H]3C(O)=C(C=O)C(=O)[C@]1(C)[C@H]23
- Properties:
- ChEMBL ID: CHEMBL4514980
- Molecule type: Unknown
- Molecular weight: 328.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 4.41
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0