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: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
- Assay organism: Homo sapiens
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCC1(c2ccc3ccccc3c2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1683901
- Molecule type: Small molecule
- Molecular weight: 253.39
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34; units nM; pChEMBL 7.47; comment 879378

## Query Molecule B
- Canonical SMILES: CNCC1(c2ccc(Cl)c(Cl)c2)CCCC(F)(F)C1
- Properties:
- ChEMBL ID: CHEMBL6003974
- Molecular weight: 308.2
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 4.66
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Determined for potency (muscarinic agonistic activity) expressed in guinea pig isolated atria in vitro
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1OCC2(CN3CCC2CC3)O1.C[C@H]1OCC2(CN3CCC2CC3)O1
- Properties:
- ChEMBL ID: CHEMBL367128
- Molecule type: Small molecule
- Molecular weight: 366.5
- Heavy atoms: 26
- Hydrogen bond acceptors: 6
- TPSA: 43.4
- LogP: 1.69
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21877.62; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCOC(N)=O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL14
- Preferred name: CARBACHOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 182.65
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: -3.21
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4066043
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: 1.37
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## 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: O=C(NO)c1ccc(Cn2c3c(c4ccccc42)COCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL4531802
- Molecule type: Unknown
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.49
- LogP: 2.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human liver microsomes in absence of NADPH by LC-MS/MS assay
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL5630980
- Molecular weight: 523.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 6.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; comment Stable

## Query Molecule B
- Canonical SMILES: CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL5631051
- Molecular weight: 497.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 6.36
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL400932
- Molecule type: Small molecule
- Molecular weight: 596.26
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.13
- LogP: 5.19
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.7; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)CN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL251594
- Molecule type: Small molecule
- Molecular weight: 650.23
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.13
- LogP: 5.9
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
- Assay organism: Homo sapiens
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12
- Properties:
- ChEMBL ID: CHEMBL5088178
- Molecule type: Unknown
- Molecular weight: 370.75
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.73
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 83000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OC
- Properties:
- ChEMBL ID: CHEMBL4528146
- Molecule type: Unknown
- Molecular weight: 312.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.11
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK-293T cells assessed as reduction in cell viability at 6.25 to 25 uM incubated for 24 hrs by CellTiter Glo viability assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL39878
- Molecule type: Small molecule
- Molecular weight: 395.59
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.48
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5173843
- Molecular weight: 387.61
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.05
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OCI-AML2 cells assessed as cell growth inhibition measured upto 4 hrs by CellTiter-Blue cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: OCI-AML2
- Target name: OCI-AML2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3c[nH]cc3-5)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL5183674
- Molecular weight: 472.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.25
- LogP: 6.09
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## 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 IC50; relation =; value 519; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3cn(CCCCl)cc3-5)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL5188083
- Molecular weight: 549.1
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.39
- LogP: 7.19
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplatelet activity in mouse platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation at 30 uM by aggregometry
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCNC(=O)COc1cccc2c1ccc1c(C)cc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL2018701
- Molecule type: Small molecule
- Molecular weight: 325.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.54
- LogP: 3.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.58

## 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(=O)oc2c1ccc1c(OCC(=O)NCCCO)cccc12
- Properties:
- ChEMBL ID: CHEMBL2018704
- Molecule type: Small molecule
- Molecular weight: 341.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.77
- LogP: 2.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HDAC Inhibition Assays: This example describes in vitro inhibition properties of exemplary HDAC11 inhibitors for various HDACs. HDAC inhibition assays were performed using an electrophoretic mobility shift assay at Nanosyn, Inc. (Santa Clara, Calif.). Full length human recombinant HDAC proteins were expressed in the baculoviral system and purified by affinity chromatography. A human recombinant HDAC3 was co-expressed with nuclear receptor corepressor (Ncor2). The following peptide substrates were used: FAM-RHKK(Ac)-NH2 for HDAC3, HDAC6 and HDAC8; FITC-H3K27(Ac)-NH2 for HDAC1, HDAC2 and HDAC10; FAM-RHKK(tri-fluor-Ac)-NH2 for HDAC4, HDAC5, HDAC7, HDAC9 and HDAC11. Reactions consisting of compound, enzyme, and substrate were performed in reaction buffer (comprised of 100 mM HEPES, pH7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100) at 25° C. and quenched by the addition of termination buffer (100 mM HEPES, pH7.5, 0.01% Triton X-100, 0.05% SDS). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide were measured and analyzed using the LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The IC50 values of inhibitors were determined by fitting the %-inhibition curves with 4 parameter dose-response model using XLfit 4 software (IDBS).
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1cccc2c1CC1(CC2)CCN(c2ccc(C(F)(F)F)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5793614
- Molecular weight: 404.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 3.74
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12; comment 850411

## Query Molecule B
- Canonical SMILES: O=C(NO)c1cccc(Nc2nc3cc(F)c(F)cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL6015425
- Molecular weight: 304.26
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.04
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in tumor of human MDA-MB-231 cells xenografted athymic nude BALB/c mouse at 3 to 3.7 MBq, iv up to 10 mins by PET scanning analysis
- Assay organism: Mus musculus
- Assay tissue: Neoplasm
- Assay cell type: MDA-MB-231
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H]([18F])[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2088620
- Molecule type: Small molecule
- Molecular weight: 181.15
- Heavy atoms: 12
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 101.15
- LogP: -2.86
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@H]([18F])[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2088619
- Molecule type: Small molecule
- Molecular weight: 181.15
- Heavy atoms: 12
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 101.15
- LogP: -2.86
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal nLuc-fused SRPK3 (unknown origin) transfected in intact HEK293T cells by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: SRSF protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5085558
- Molecule type: Unknown
- Molecular weight: 461.91
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.76
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4064277
- Molecule type: Small molecule
- Molecular weight: 349.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 4.34
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Zika virus NS2B-NS3 protease
- Assay organism: Zika virus
- Target name: Nonstructural protein 3
- Target type: SINGLE PROTEIN
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL426052
- Molecule type: Small molecule
- Molecular weight: 374.49
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.53
- LogP: 0.78
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL1535
- Preferred name: HYDROXYCHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 335.88
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 3.78
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG potassium channel
- 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: N[C@H]1CN(c2cnc3nccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL231196
- Molecule type: Small molecule
- Molecular weight: 474.37
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 118.12
- LogP: 2.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## 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 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: N[C@H]1CN(c2ccc3nc(=O)ccn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL231396
- Molecule type: Small molecule
- Molecular weight: 489.38
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.82
- LogP: 2.46
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4