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: Cytotoxicity against human H460 cells under hypoxic condition after 2 hrs by Alamar blue staining assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(COP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)cnc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL408385
- Molecule type: Small molecule
- Molecular weight: 485.14
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 93.74
- LogP: 3.51
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL260046
- Preferred name: EVOFOSFAMIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 449.04
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 111.32
- LogP: 1.92
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay : The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA). The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM, for 10 min at rt in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(-c2nn[nH]n2)cc1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5780727
- Molecular weight: 671.57
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.91
- LogP: 5.83
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.21

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62; units nM; pChEMBL 7.21; comment 931241

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(C(=O)[C@H]2CC[C@H](C(=O)O)CC2)C2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C21S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5820466
- Molecular weight: 667.62
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.75
- LogP: 6.47
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in mouse forebrain primary neurons assessed as acetylation of histone H4K12 at 1 to 10 uM after 24 hrs by immunofluorescence assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NNC(=O)CCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL3759293
- Molecule type: Small molecule
- Molecular weight: 189.22
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 104.45
- LogP: -0.57
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.15

## 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=C(CCCCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL3759921
- Molecule type: Small molecule
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.79
- LogP: 3.65
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2ccc(-c3cocn3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(=O)n1C
- Properties:
- ChEMBL ID: CHEMBL4788101
- Molecule type: Unknown
- Molecular weight: 421.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.36
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: Cc1cc(F)c(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4755820
- Molecule type: Unknown
- Molecular weight: 409.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.38
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL1852393
- Molecule type: Small molecule
- Molecular weight: 461.56
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.92
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 273.6; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
- Properties:
- ChEMBL ID: CHEMBL2178338
- Molecule type: Small molecule
- Molecular weight: 477.56
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.15
- LogP: 2.16
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human immunodeficiency virus type 1 reverse transcriptase
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
- Properties:
- ChEMBL ID: CHEMBL331237
- Preferred name: TRICIRIBINE
- Molecule type: Small molecule
- Molecular weight: 320.31
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.25
- LogP: -1.89
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nnnc1c23
- Properties:
- ChEMBL ID: CHEMBL372715
- Molecule type: Small molecule
- Molecular weight: 321.3
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 155.14
- LogP: -2.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium smegmatis recombinant DprE1 using farnesylphosphoryl-beta-D-ribofuranose as substrate assessed as conversion of amplex red to resorufin after 30 mins
- Assay organism: Mycolicibacterium smegmatis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1onc(C(=O)N2CCC(Nc3cc(=O)[nH]c4cc(F)c(F)cc34)CC2)c1C
- Properties:
- ChEMBL ID: CHEMBL3291054
- Molecule type: Small molecule
- Molecular weight: 402.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.23
- LogP: 3.13
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: Cn1ncc(C(=O)N2CCC(Nc3cc(=O)n(C)c4ccccc34)CC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3290772
- Molecule type: Small molecule
- Molecular weight: 399.88
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.16
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against nifurtimox-sensitive amastigotes of Trypanosoma cruzi Tulahuen expressing LacZ gene infected in human MRC5 cells using chlorophenolred b-Dgalacto-pyranoside as substrate by colorimetric method
- Assay organism: Trypanosoma cruzi
- Assay cell type: MRC5
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C[C@]12[C@@H]3N(c4ccccc4)N=C(C(=O)c4ccccc4)N3c3ccccc3N1C(C(=O)c1ccccc1)=NN2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1939614
- Molecule type: Small molecule
- Molecular weight: 588.67
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 71.82
- LogP: 6.79
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10080; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC(=O)C1=NN(c2ccccc2)[C@@H]2N1c1ccccc1N1C(C(C)=O)=NN(c3ccccc3)[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1939613
- Molecule type: Small molecule
- Molecular weight: 464.53
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 71.82
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: SK-N-AS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL7301
- Preferred name: FENRETINIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 391.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 6.86
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2170177
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.49
- LogP: 2.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell migration in human OVCAR-5 cells at 10 uM incubated for 18 hrs by crystal violet staining based transwell migration assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-5
- Target name: OVCAR-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N(C)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5404923
- Molecular weight: 1052.31
- Heavy atoms: 75
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 227.93
- LogP: 5.86
- Rotatable bonds: 30
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.03

## 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: Cc1cc(N(C)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5437985
- Molecular weight: 1052.31
- Heavy atoms: 75
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 227.93
- LogP: 5.86
- Rotatable bonds: 30
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human bradykinin B1 receptor
- Assay organism: Homo sapiens
- Target name: B1 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1Cl)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL1777884
- Molecule type: Small molecule
- Molecular weight: 593.58
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.82
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.21; units nM; pChEMBL 9.68

## Query Molecule B
- Canonical SMILES: O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL1777881
- Molecule type: Small molecule
- Molecular weight: 524.69
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.82
- LogP: 2.75
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human recombinant carbonic anhydrase 12 expressed in Escherichia coli Rosetta (DE3) assessed as protein stability at pH 5 by fluorescent thermal shift assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2nc(S(N)(=O)=O)sc2c1
- Properties:
- ChEMBL ID: CHEMBL18
- Preferred name: ETHOXZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 258.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.28
- LogP: 1.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.9

## 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: NS(=O)(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL67511
- Preferred name: TRIFLUOROMETHANESULFONAMIDE
- Molecule type: Small molecule
- Molecular weight: 149.09
- Heavy atoms: 8
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: -0.21
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from rat GnRH receptor expressed in CHO cells by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL179691
- Molecule type: Small molecule
- Molecular weight: 495.5
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.25
- LogP: 4.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL468551
- Molecule type: Small molecule
- Molecular weight: 545.51
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.25
- LogP: 5.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at P2Y2 receptor in human CF/T43 cells
- Assay organism: Homo sapiens
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL336296
- Preferred name: URIDINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 484.14
- Heavy atoms: 29
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 264.37
- LogP: -2.5
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL14249
- Preferred name: ADENOSINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 507.18
- Heavy atoms: 31
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 279.13
- LogP: -1.63
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.7