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: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRDT BD2 (1 to 397 residues)/BD1 Y66A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain testis-specific protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4635329
- Molecule type: Unknown
- Molecular weight: 442.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.2
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.34

## 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 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4639128
- Preferred name: GSK778
- Molecule type: Unknown
- Molecular weight: 511.63
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.23
- LogP: 5.6
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of bovine kidney alpha-fucosidase at 0.12 uM using p-nitrophenyl glycopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 20 mins by visible absorption spectroscopic analysis
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1N[C@@H](c2cn(CCOCCOCc3cn(-c4cccc(S(=O)(=O)c5cccc(-n6cc(COCCOCCn7cc([C@@H]8N[C@@H](C)[C@@H](O)[C@H]8O)nn7)nn6)c5)c4)nn3)nn2)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4286373
- Molecule type: Small molecule
- Molecular weight: 921.01
- Heavy atoms: 65
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 20
- TPSA: 298.88
- LogP: -1.16
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.04

## 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: C[C@@H]1N[C@@H](c2cn(-c3ccc(S(=O)(=O)c4ccc(-n5cc([C@@H]6N[C@@H](C)[C@@H](O)[C@H]6O)nn5)cc4)cc3)nn2)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4290108
- Molecule type: Small molecule
- Molecular weight: 582.64
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 200.54
- LogP: -0.81
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Oxysterols receptor LXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL595007
- Molecule type: Small molecule
- Molecular weight: 458.51
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.44
- LogP: 6.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL3094388
- Molecule type: Small molecule
- Molecular weight: 477.41
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.39
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against LPS-stimulated IL-1 beta release from human monocytes
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(C)c1O)CC=C1C(C)(C)C(=O)CCC12C
- Properties:
- ChEMBL ID: CHEMBL121184
- Molecule type: Small molecule
- Molecular weight: 300.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.84
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Cc1c(O)c(O)cc2c1CC=C1C(C)(C)C(=O)CCC12C
- Properties:
- ChEMBL ID: CHEMBL120161
- Molecule type: Small molecule
- Molecular weight: 286.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.54
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: soluble
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(=O)N1N=C(c2ccc(C3=NN(C(=O)CC)[C@H](c4cccc(OC)c4OC)C3)cc2)C[C@H]1c1cccc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1221721
- Molecule type: Small molecule
- Molecular weight: 598.7
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 102.26
- LogP: 5.9
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: soluble 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 Insoluble

## Query Molecule B
- Canonical SMILES: C=C1NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1ccc(Cl)cc1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1221717
- Molecule type: Small molecule
- Molecular weight: 544.98
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 129.83
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against SCC-25 (human, squamous cell carcinoma, tongue) cell line
- Assay organism: Homo sapiens
- Assay cell type: SCC-25
- Target name: SCC-25
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCSCC(COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)OCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL3143137
- Molecule type: Small molecule
- Molecular weight: 741.92
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 155.36
- LogP: 8.03
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 26S proteasome regulatory subunit 6B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 507.65; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial Metallo-beta-lactamase VIM-4 (unknown origin) assessed as substrate hydrolysis using meropenem as substrate by UV-visible spectrometry analysis
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: S=c1[nH]nc(-c2ccc(OCc3ccccc3)cc2)n1CCSCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5083972
- Molecule type: Unknown
- Molecular weight: 433.6
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.84
- LogP: 6.12
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1040; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: S=c1[nH]nc(-c2ccccc2)n1CCSCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5091922
- Molecule type: Unknown
- Molecular weight: 327.48
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.61
- LogP: 4.54
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OVCAR-3 cells assessed as inhibition of cell proliferation incubated for 6 days by CyQUANT reagent assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCCCNCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
- Properties:
- ChEMBL ID: CHEMBL5266986
- Molecular weight: 356.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 103.96
- LogP: 2.4
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: O=C1CCNC(=O)O[C@@H]2CC[C@@H](C2)c2cc(n[nH]2)Nc2cccc(n2)CN1
- Properties:
- ChEMBL ID: CHEMBL5273010
- Molecular weight: 370.41
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.03
- LogP: 1.93
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL496985
- Molecule type: Small molecule
- Molecular weight: 392.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5737; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL492052
- Molecule type: Small molecule
- Molecular weight: 393.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.54
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL, assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.01% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound.
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc(CN2CCN(c3ccc4c(n3)OCc3n[nH]cc3-4)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL5792224
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 117.44
- LogP: 1.91
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 903654

## Query Molecule B
- Canonical SMILES: COc1cccc(NC2CCN(c3ccc4c(c3)OCc3n[nH]cc3-4)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL6019648
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.48
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on FAK expression level in human MDA-MB-231 cells at 10 to 30 uM after 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)NCCNC(=O)C(C)(C)C(=O)NCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2393156
- Molecule type: Small molecule
- Molecular weight: 757.92
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 210.96
- LogP: 3.16
- Rotatable bonds: 26
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.05

## 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: CCCCCCCCCCCCCC(=O)NCCNC(=O)C(C)(C)C(=O)NCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2393157
- Molecule type: Small molecule
- Molecular weight: 757.92
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 210.96
- LogP: 3.16
- Rotatable bonds: 26
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(N/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL181716
- Molecule type: Small molecule
- Molecular weight: 344.47
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 103.06
- LogP: -0.3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(N/C(S)=N/NCCN2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL182135
- Molecule type: Small molecule
- Molecular weight: 359.48
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 109.05
- LogP: -0.13
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Photosystem II protein D1
- Target type: SINGLE PROTEIN
- Target organism: Spinacia oleracea

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL63677
- Preferred name: ROBUSTAFLAVONE
- Molecule type: Small molecule
- Molecular weight: 538.46
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 181.8
- LogP: 5.13
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## 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: CC(C)N(C(=O)SC/C(Cl)=C/Cl)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2252931
- Preferred name: Diallate
- Molecule type: Small molecule
- Molecular weight: 270.23
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 1