jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Ribosomal protein S6 kinase alpha-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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 % Ctrl; relation =; value 103; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4640049
- Molecule type: Unknown
- Molecular weight: 484.99
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.38
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells after 72 hrs by methylene blue dye assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C
- Properties:
- ChEMBL ID: CHEMBL1077449
- Preferred name: SCUTEHENANINE B
- Molecule type: Small molecule
- Molecular weight: 575.66
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 121.25
- LogP: 4.44
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1
- Properties:
- ChEMBL ID: CHEMBL1078786
- Preferred name: SCUTEHENANINE A
- Molecule type: Small molecule
- Molecular weight: 453.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.95
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Enzyme Activity (relative to DMSO controls, average n=2)
- Label type: binary
- Binary semantics: activity
- Assay description: % Enzyme Activity of Caspase 8 in the Reaction Biology protease panel at 10 µM
- Assay organism: Homo sapiens
- Target name: Caspase-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4112323
- Molecule type: Small molecule
- Molecular weight: 512.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.74
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## 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 % Enzyme Activity (relative to DMSO controls, average n=2); relation =; value 102.81; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCC(C#N)(NC(=O)[C@@H](NC(=O)N2CCOCC2)C(C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5303451
- Molecular weight: 365.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.7
- LogP: 0.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for the inhibitory concentration required to cause growth inhibition of A427Mer- cell line of lung using the MTT Cytotoxicity Assay
- Assay organism: Homo sapiens
- Assay cell type: A-427
- Target name: A-427
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)N(C)/N=N\CCCl
- Properties:
- ChEMBL ID: CHEMBL87769
- Molecule type: Small molecule
- Molecular weight: 178.62
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.06
- LogP: 0.86
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: C/N=N\N(C)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL316041
- Molecule type: Small molecule
- Molecular weight: 115.14
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.03
- LogP: 0.46
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Plasmodium falciparum NMT using GSNKSKPKDASQRRR-NH2 as substrate after 10 to 20 mins by CPM fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Glycylpeptide N-tetradecanoyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum (isolate 3D7)

## Reference Molecule A
- Canonical SMILES: O=C(OCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2312447
- Molecule type: Small molecule
- Molecular weight: 367.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.56
- LogP: 4.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3370; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: COc1cccc(COC(=O)c2sc3ccccc3c2OC2CCNCC2)c1
- Properties:
- ChEMBL ID: CHEMBL2312449
- Molecule type: Small molecule
- Molecular weight: 397.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 56.79
- LogP: 4.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using dGTP as substrate measured after 30 mins by malachite green dye based inorganic phosphatase coupled absorbance assay
- Assay organism: Homo sapiens
- Target name: Oxidized purine nucleoside triphosphate hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL3782004
- Molecule type: Small molecule
- Molecular weight: 295.17
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3781316
- Molecule type: Small molecule
- Molecular weight: 269.13
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of human liver Cathepsin L using Z-FR-AMC as substrate up to 10 uM measured every 30 sec for 50 mins by fluorescence microplate reader assay
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=S)N/N=C(\c1cc(Br)cc(C(=O)c2ccccc2F)c1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL3629203
- Molecule type: Small molecule
- Molecular weight: 474.33
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.48
- LogP: 4.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.25

## 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: NC(=S)N/N=C(\c1ccccc1)c1cccc(C(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL3629191
- Molecule type: Small molecule
- Molecular weight: 359.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.48
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin B
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3427166
- Molecule type: Small molecule
- Molecular weight: 507.54
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 173.96
- LogP: -2.79
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.18

## 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 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
- Properties:
- ChEMBL ID: CHEMBL5185160
- Molecular weight: 453.54
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 136.11
- LogP: 2.25
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cc2nn1C
- Properties:
- ChEMBL ID: CHEMBL4213341
- Molecule type: Small molecule
- Molecular weight: 478.56
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.99
- LogP: 5.02
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant adenosine A1 receptor expressed in CHO-K1 cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-n2nccn2)nc2c(N)nc(CCCCO)nc21
- Properties:
- ChEMBL ID: CHEMBL2398485
- Molecule type: Small molecule
- Molecular weight: 288.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.56
- LogP: -0.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.63

## 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(O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL2398482
- Molecule type: Small molecule
- Molecular weight: 288.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.56
- LogP: -0.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
- 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: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3263461
- Molecule type: Small molecule
- Molecular weight: 470.95
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.03
- LogP: 5.34
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## 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 IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of precocious metamorphosis in fourth-instar larvae of Bombyx mori
- Assay organism: Bombyx mori
- Target name: Bombyx mori
- Target type: ORGANISM
- Target organism: Bombyx mori

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(OCC(CC)OC(=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2268775
- Molecule type: Small molecule
- Molecular weight: 322.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.72

## 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: CCCCC(COc1ccc(C(=O)OCC)cc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2271352
- Molecule type: Small molecule
- Molecular weight: 340.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 5.29
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Alphascreen Assay: The AlphaScreen assay was performed according to the manufacturer's protocol (Perkin Elmer, Benelux). Reactions were performed in 25 ul final volume in 384-well Optiwell microtiter plates (Perkin Elmer). The reaction buffer contained 25 mM Tris-HCl (pH 7.4), 150 mM NaCl, 1 mM MgCl2, 0.01% (v/v) Tween-20 and 0.1% (w/v) bovine serum albumin. His6-tagged integrase (300 nM final concentration) was incubated with the compounds for 30 min at 4C. The compounds were added at varying concentrations spanning a wide range from 0.1 up to 100 uM. Afterwards 100 nM flag-LEDGF/p75 was added and incubation was prolonged for an additional hour at 4C. Subsequently 5 ul of Ni-chelate-coated acceptor beads and 5 ul anti-flag donor beads were added to a final concentration of 20 ug/ml of both beads. Proteins and beads were incubated for 1 h at 30C. in order to allow association to occur.
- Target name: Gag-Pol polyprotein
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2c(C(Cc3ccccc3)C(=O)O)c(C)nc3sc4c(c23)CCC4)cc1
- Properties:
- ChEMBL ID: CHEMBL3670975
- Molecule type: Small molecule
- Molecular weight: 427.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 6.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.4

## 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 IC50; relation =; value 84110; units nM; pChEMBL 4.08; comment 256648

## Query Molecule B
- Canonical SMILES: CCCC(C(=O)O)c1c(C)nc2sc(C)cc2c1-c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL3670954
- Molecule type: Small molecule
- Molecular weight: 353.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 5.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human Caki1 cells after 96 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: CAKI-1
- Target name: CAKI-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4c(OC)cccc4nc3OC)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1277939
- Molecule type: Small molecule
- Molecular weight: 453.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 98.28
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.61

## 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 IC50; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: COc1cccc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1278025
- Molecule type: Small molecule
- Molecular weight: 411.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.82
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha7 nAChR W149Y mutant co-expressed with human Ric3 in tsA201 cells by FMP assay
- Assay organism: Homo sapiens
- Assay cell type: tsA201
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL395727
- Molecule type: Small molecule
- Molecular weight: 870.66
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: -1.07
- Rotatable bonds: 1
- Ring count: 12
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57
- type IC50; relation =; value 2691.53; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
- Properties:
- ChEMBL ID: CHEMBL510275
- Preferred name: METHYLLYCACONITINE
- Molecule type: Small molecule
- Molecular weight: 682.81
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 144.3
- LogP: 2.04
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.03