jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human NIH-H460 cells assessed as caspase-3 activation at 20 nM after 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: NIH-H460
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=O)O)[C@H]4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2419862
- Molecule type: Small molecule
- Molecular weight: 582.64
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 203.44
- LogP: -0.39
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.17

## 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@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
- Properties:
- ChEMBL ID: CHEMBL2419861
- Molecule type: Small molecule
- Molecular weight: 582.64
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 203.44
- LogP: -0.96
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mouse EP3 receptor
- Assay organism: Mus musculus
- Target name: Prostaglandin E2 receptor EP3 subtype
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
- Properties:
- ChEMBL ID: CHEMBL2315059
- Molecule type: Small molecule
- Molecular weight: 614.31
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.36
- LogP: 7.12
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 66.07; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: CC(C)CNC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
- Properties:
- ChEMBL ID: CHEMBL2315049
- Molecule type: Small molecule
- Molecular weight: 461.36
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 6.08
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4074105
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 2.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL283196
- Preferred name: ALPHA-NAPHTHOFLAVONE
- Molecule type: Small molecule
- Molecular weight: 272.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 4.61
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
- Assay organism: Homo sapiens
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C#Cc2ccccc2-c2ccccc2)cs1
- Properties:
- ChEMBL ID: CHEMBL183608
- Molecule type: Small molecule
- Molecular weight: 275.38
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.89
- LogP: 4.52
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 423; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: Cc1nc(C#Cc2ccccc2C)cs1
- Properties:
- ChEMBL ID: CHEMBL181915
- Molecule type: Small molecule
- Molecular weight: 213.3
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.89
- LogP: 3.16
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
- Assay organism: Mus musculus
- Assay cell type: CHO-K1
- Target name: D-amino-acid oxidase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]nc(Cc2ccc(Cl)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3937708
- Molecule type: Small molecule
- Molecular weight: 236.66
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.98
- LogP: 1.72
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.2; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(Cl)ccc2S1
- Properties:
- ChEMBL ID: CHEMBL5188193
- Molecular weight: 310.76
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.95
- LogP: 2.12
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against multidrug resistant human HeLa cells expressing wild type beta3 tubulin after 48 hrs by SRB 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: COc1ccc(N(C)c2ncnc3occ(C)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4250191
- Molecule type: Small molecule
- Molecular weight: 269.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.39
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.1; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: CCCN(c1ccc(OC)cc1)c1ncnc2occ(C)c12
- Properties:
- ChEMBL ID: CHEMBL4237916
- Molecule type: Small molecule
- Molecular weight: 297.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.39
- LogP: 4.09
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of DYRK1A in mouse R7T1 cells expressing expressing NFAT2-GFP assessed as induction of NFAT2- GFP nuclear translocation at 10 uM incubated for 24 hrs
- Assay organism: Mus musculus
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)C(C)(C)CCn1c2cc(OC)ccc2c2ccnc(C)c21
- Properties:
- ChEMBL ID: CHEMBL4550946
- Molecule type: Unknown
- Molecular weight: 340.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 4.1
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.66

## 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: COc1ccc2c3ccnc(C)c3n(CCCCC(N)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL4563765
- Molecule type: Unknown
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.14
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of cytosolic carbonic anhydrase 1 esterase activity isolated from human erythrocytes in presence of 4-nitrophenylacetate
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3275993
- Molecule type: Small molecule
- Molecular weight: 319.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 1.97
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.85

## 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: Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL287486
- Molecule type: Small molecule
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 0.36
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of miR14 in Drosophila melanogaster S2 cells at 4 uM after 24 hrs by luciferase reporter gene assay
- Assay organism: Drosophila melanogaster
- Assay cell type: S2
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: O=C1CC(c2ccc(Br)cc2)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1938805
- Molecule type: Small molecule
- Molecular weight: 302.17
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 4.19
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C1CC(c2ccc(O)cc2O)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1938804
- Molecule type: Small molecule
- Molecular weight: 255.27
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.56
- LogP: 2.84
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell membrane integrity disruption in Staphylococcus aureus ATCC 29213 at 8 ug/ml measured after 0.5 to 2 hrs by SYTOX green staining based fluorescence assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2NC)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4471589
- Molecule type: Unknown
- Molecular weight: 1634.72
- Heavy atoms: 116
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 24
- TPSA: 688.03
- LogP: -5.16
- Rotatable bonds: 36
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## 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: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4286784
- Molecule type: Unknown
- Molecular weight: 1620.69
- Heavy atoms: 115
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 24
- TPSA: 702.02
- LogP: -5.62
- Rotatable bonds: 35
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells incubated for 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL4519023
- Molecule type: Unknown
- Molecular weight: 462.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.52
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1422; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5564597
- Molecular weight: 905.06
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 193.92
- LogP: 7.51
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity of the compound assessed as Cu2+ complex formation at 20 uM after after 30 mins by UV-vis spectrometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2402160
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 75.96
- LogP: 4.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.47

## 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=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2402067
- Molecule type: Small molecule
- Molecular weight: 404.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.96
- LogP: 5.26
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carbonic anhydrase
- Target type: SINGLE PROTEIN
- Target organism: Dicentrarchus labrax

## Reference Molecule A
- Canonical SMILES: Oc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL537
- Preferred name: HYDROQUINONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 110.11
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 1.1
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5930; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL506247
- Preferred name: TANNIC ACID
- Molecule type: Unknown
- Max clinical phase: 4
- Molecular weight: 1701.21
- Heavy atoms: 122
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 46
- TPSA: 777.98
- LogP: 4.84
- Rotatable bonds: 21
- Ring count: 11
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human ERG expressed in human embryonic kidney cells by manual patch clamp assay
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N1CCN(C(=O)c2ccc(-c3cnn4c(N)c(-c5ccccc5)c(NC5CC(C)(C)N(C)C(C)(C)C5)nc34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4643578
- Molecule type: Unknown
- Molecular weight: 624.79
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 121.33
- LogP: 5.23
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.31

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5CCN(S(C)(=O)=O)CC5)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4639022
- Molecule type: Unknown
- Molecular weight: 644.85
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 129.17
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human AGS cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: AGS
- Target name: AGS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2c3n(c4cc(Br)ccc24)[C@@H](O)CCC[C@@H]31
- Properties:
- ChEMBL ID: CHEMBL552286
- Molecule type: Small molecule
- Molecular weight: 335.25
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.4
- LogP: 3.61
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30900; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: C=CCCC[C@@H]1NCCc2c1[nH]c1ccccc21
- Properties:
- ChEMBL ID: CHEMBL552969
- Molecule type: Small molecule
- Molecular weight: 240.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 3.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.84