lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN[C@@H](C)C2)cc1
InChIKey: AWNNMHAOHAAAAE-GHOSXJJBSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Radio Ligand Binding Assay: Serial dilutions of compounds (stock in 10 mM DMSO) are prepared by first diluting the compounds in DMSO followed by a 1:50 dilution into assay buffer (10 mM HEPES, pH 8.0, 100 mM NaCl, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid-free BSA, 0.05% Tween-20). The radioligand [3H]4 (example 39) (specific activity 1500 GBq/mmol) is diluted directly into the assay buffer immediately before use to obtain a 20 nM solution. The desired amount of membranes (20 μg/well) is diluted with assay buffer. 50 μL of pre-diluted compound and 50 μL of [3H]4 (example 39) is placed into the bottom of a 96-well well plate. 100 μL of the membrane-suspension is added and the plate stirred for 60 minutes. The reaction is stopped by transfer onto the filter of a 96-well GF/C filter plate (soaked for 1 hour in 0.25% PEI) using a cell harvester.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.57, ALogP 3.81, HBA 5, HBD 1, PSA 45.46, QED 0.68
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN[C@H](COC)C2)cc1
InChIKey: URCSZENAQPDHMU-YQTDCCHMSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Radio Ligand Binding Assay: Serial dilutions of compounds (stock in 10 mM DMSO) are prepared by first diluting the compounds in DMSO followed by a 1:50 dilution into assay buffer (10 mM HEPES, pH 8.0, 100 mM NaCl, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid-free BSA, 0.05% Tween-20). The radioligand [3H]4 (example 39) (specific activity 1500 GBq/mmol) is diluted directly into the assay buffer immediately before use to obtain a 20 nM solution. The desired amount of membranes (20 μg/well) is diluted with assay buffer. 50 μL of pre-diluted compound and 50 μL of [3H]4 (example 39) is placed into the bottom of a 96-well well plate. 100 μL of the membrane-suspension is added and the plate stirred for 60 minutes. The reaction is stopped by transfer onto the filter of a 96-well GF/C filter plate (soaked for 1 hour in 0.25% PEI) using a cell harvester.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.6, ALogP 3.43, HBA 6, HBD 1, PSA 54.69, QED 0.59
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN(C(=O)CN)CC2)cc1
InChIKey: PBLJKGCDUKLIGP-AATRIKPKSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Radio Ligand Binding Assay: Serial dilutions of compounds (stock in 10 mM DMSO) are prepared by first diluting the compounds in DMSO followed by a 1:50 dilution into assay buffer (10 mM HEPES, pH 8.0, 100 mM NaCl, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid-free BSA, 0.05% Tween-20). The radioligand [3H]4 (example 39) (specific activity 1500 GBq/mmol) is diluted directly into the assay buffer immediately before use to obtain a 20 nM solution. The desired amount of membranes (20 μg/well) is diluted with assay buffer. 50 μL of pre-diluted compound and 50 μL of [3H]4 (example 39) is placed into the bottom of a 96-well well plate. 100 μL of the membrane-suspension is added and the plate stirred for 60 minutes. The reaction is stopped by transfer onto the filter of a 96-well GF/C filter plate (soaked for 1 hour in 0.25% PEI) using a cell harvester.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 446.6, ALogP 2.62, HBA 6, HBD 1, PSA 79.76, QED 0.6
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCC(c3nnnn3C)CC2)cc1
InChIKey: VTIUECBQDXKJEP-VOTSOKGWSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Radio Ligand Binding Assay: Serial dilutions of compounds (stock in 10 mM DMSO) are prepared by first diluting the compounds in DMSO followed by a 1:50 dilution into assay buffer (10 mM HEPES, pH 8.0, 100 mM NaCl, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid-free BSA, 0.05% Tween-20). The radioligand [3H]4 (example 39) (specific activity 1500 GBq/mmol) is diluted directly into the assay buffer immediately before use to obtain a 20 nM solution. The desired amount of membranes (20 μg/well) is diluted with assay buffer. 50 μL of pre-diluted compound and 50 μL of [3H]4 (example 39) is placed into the bottom of a 96-well well plate. 100 μL of the membrane-suspension is added and the plate stirred for 60 minutes. The reaction is stopped by transfer onto the filter of a 96-well GF/C filter plate (soaked for 1 hour in 0.25% PEI) using a cell harvester.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.63, ALogP 3.92, HBA 8, HBD 0, PSA 77.03, QED 0.41
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN(C)[C@@H](CN(C)C)C2)cc1
InChIKey: KIPXOKRNRHBISV-DRUWVYPFSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Radio Ligand Binding Assay: Serial dilutions of compounds (stock in 10 mM DMSO) are prepared by first diluting the compounds in DMSO followed by a 1:50 dilution into assay buffer (10 mM HEPES, pH 8.0, 100 mM NaCl, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid-free BSA, 0.05% Tween-20). The radioligand [3H]4 (example 39) (specific activity 1500 GBq/mmol) is diluted directly into the assay buffer immediately before use to obtain a 20 nM solution. The desired amount of membranes (20 μg/well) is diluted with assay buffer. 50 μL of pre-diluted compound and 50 μL of [3H]4 (example 39) is placed into the bottom of a 96-well well plate. 100 μL of the membrane-suspension is added and the plate stirred for 60 minutes. The reaction is stopped by transfer onto the filter of a 96-well GF/C filter plate (soaked for 1 hour in 0.25% PEI) using a cell harvester.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.67, ALogP 3.69, HBA 6, HBD 0, PSA 39.91, QED 0.51
Compound (SMILES): Clc1cc(Cl)cc(C2OC3(CCN(Cc4ccc(N5CCCC5)nc4)CC3)c3ncccc32)c1
InChIKey: SIHJCTQLQWCKNH-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house. The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 495.45, ALogP 5.99, HBA 5, HBD 0, PSA 41.49, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(CN3CCC4(CC3)OC(c3cc(Cl)cc(Cl)c3)c3ccccc34)nc2)CC1
InChIKey: PLWTZHJSHDGCFT-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house. The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer.
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 523.51, ALogP 5.75, HBA 5, HBD 0, PSA 31.84, QED 0.43
Compound (SMILES): O=C(O)C(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12
InChIKey: LRAVDJRDDIEAQM-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house. The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 553.36, ALogP 6.52, HBA 5, HBD 1, PSA 71.89, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1ccccn1)c1ccccc12
InChIKey: YGAVTHWMISOALA-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house. The assay was run in a 384-well microtiter plate at 37Â° C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or 0.09 nM mouse PrCP (CHO) enzyme, 15 uM substrate and varying concentrations of inhibitor in buffer.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 490.5, ALogP 4.78, HBA 5, HBD 0, PSA 68.73, QED 0.53
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIKey: YNLWGGGVEPHPMQ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 379.53, ALogP 6.04, HBA 3, HBD 1, PSA 50.19, QED 0.59
Compound (SMILES): Cc1ccc(-c2c(CC(=O)O)c(C)nc3sc4c(c23)CCC4)cc1
InChIKey: ZEDPGULCPMKSMT-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 55280 nM (pChEMBL 4.260000228881836)
Descriptors: MW 337.44, ALogP 4.7, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCc1sc2nc(C)c(CC(=O)O)c(-c3ccc(C)cc3)c2c1C
InChIKey: OIUNBEXMAQRORF-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 64340 nM (pChEMBL 4.190000057220459)
Descriptors: MW 339.46, ALogP 5.08, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(CC(=O)O)c(C)nc3sc(C)cc23)cc1
InChIKey: SPDSLXZGSCVEJV-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 53940 nM (pChEMBL 4.269999980926514)
Descriptors: MW 311.41, ALogP 4.52, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccccc1)CCC3
InChIKey: QCPYELZVIGYJGN-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 34740 nM (pChEMBL 4.460000038146973)
Descriptors: MW 365.5, ALogP 5.73, HBA 3, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc(C)c(C)c2c1-c1ccc(C)cc1
InChIKey: DIWMRYVVECNBIS-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.51, ALogP 6.17, HBA 3, HBD 1, PSA 50.19, QED 0.59
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc(C)c(CC)c2c1-c1ccc(C)cc1
InChIKey: HUFPRXBASREULH-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.54, ALogP 6.42, HBA 3, HBD 1, PSA 50.19, QED 0.54
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc(C)cc2c1-c1ccc(C)cc1
InChIKey: OUJQSMWEYAGFDN-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.49, ALogP 5.86, HBA 3, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(Cl)cc1)CCC3
InChIKey: LVZHYBQMQAYLCM-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.94, ALogP 6.38, HBA 3, HBD 1, PSA 50.19, QED 0.54
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIKey: JATXLYLLMXHBMY-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.55, ALogP 6.43, HBA 3, HBD 1, PSA 50.19, QED 0.54
Compound (SMILES): CCC[C@H](C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIKey: JATXLYLLMXHBMY-SFHVURJKSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 393.55, ALogP 6.43, HBA 3, HBD 1, PSA 50.19, QED 0.54
Compound (SMILES): CCC[C@@H](C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIKey: JATXLYLLMXHBMY-GOSISDBHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 393.55, ALogP 6.43, HBA 3, HBD 1, PSA 50.19, QED 0.54
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C(F)(F)F)cc1)CCC3
InChIKey: NBTYBRMVDISUEF-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 433.5, ALogP 6.75, HBA 3, HBD 1, PSA 50.19, QED 0.48
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(CC)cc1)CCC3
InChIKey: ZOGMDFNCIZDSJE-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 393.55, ALogP 6.29, HBA 3, HBD 1, PSA 50.19, QED 0.54
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2scc(C)c2c1-c1ccc(C)cc1
InChIKey: BKBJKGIDUGKYED-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 23380 nM (pChEMBL 4.630000114440918)
Descriptors: MW 353.49, ALogP 5.86, HBA 3, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sccc2c1-c1ccc(C)cc1
InChIKey: PKHWDZOUHZKQMX-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 339.46, ALogP 5.55, HBA 3, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3ccccc3c2c1-c1ccc(C)cc1
InChIKey: HFSXJIDKMSUOAV-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 389.52, ALogP 6.7, HBA 3, HBD 1, PSA 50.19, QED 0.41
Compound (SMILES): COCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIKey: ZUHYWTZKIKOYKD-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 395.52, ALogP 5.27, HBA 4, HBD 1, PSA 59.42, QED 0.62
Compound (SMILES): C=C(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIKey: ZMBUJLSKEBGJJZ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 41030 nM (pChEMBL 4.389999866485596)
Descriptors: MW 349.46, ALogP 5.17, HBA 3, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): COCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIKey: CGFYYZDTAHYBCR-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 77010 nM (pChEMBL 4.110000133514404)
Descriptors: MW 381.5, ALogP 4.88, HBA 4, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): CCCC(C(=O)O)c1c(-c2ccccc2)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIKey: VURPZLFEGYPUOH-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 56280 nM (pChEMBL 4.25)
Descriptors: MW 441.6, ALogP 7.4, HBA 3, HBD 1, PSA 50.19, QED 0.34
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CC(C)C3
InChIKey: UKOKVSRDLOSTQJ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 393.55, ALogP 6.28, HBA 3, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3C
InChIKey: PIBAKZPNNYQCRG-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.55, ALogP 6.6, HBA 3, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccco1)CCC3
InChIKey: KGMPTSVIIVRZGK-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 355.46, ALogP 5.32, HBA 4, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1cccs1)CCC3
InChIKey: SRFWHQMMBFVCKJ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 30570 nM (pChEMBL 4.510000228881836)
Descriptors: MW 371.53, ALogP 5.79, HBA 4, HBD 1, PSA 50.19, QED 0.62
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)CCC3
InChIKey: QZIQWJDCLMUNKE-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 395.52, ALogP 5.74, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1C(C)(C)C)CCCC3
InChIKey: MSWMDEDGZCENPR-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 44650 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.54, ALogP 5.75, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCOC3
InChIKey: PBYAKPGPMNGXBR-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 395.52, ALogP 5.62, HBA 4, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(C(Cc3ccccc3)C(=O)O)c(C)nc3sc4c(c23)CCC4)cc1
InChIKey: AOGSAGPHQVDAOA-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03367
Assay: 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.
Measurement: IC50 = 84110 nM (pChEMBL 4.079999923706055)
Descriptors: MW 427.57, ALogP 6.48, HBA 3, HBD 1, PSA 50.19, QED 0.4