lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccncc12
InChIKey: OOQHVHDDYCWZHF-XWIAVFTESA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 482.34, ALogP 3.02, HBA 6, HBD 1, PSA 97.19, QED 0.45
Compound (SMILES): CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2nnccc12
InChIKey: MHYHBHLMGRPZEZ-WQVCFCJDSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 483.33, ALogP 2.42, HBA 7, HBD 1, PSA 110.08, QED 0.44
Compound (SMILES): NC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
InChIKey: UFIYIMOWCVCOJB-JLZZUVOBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 482.34, ALogP 2.53, HBA 5, HBD 2, PSA 110.32, QED 0.54
Compound (SMILES): CO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIKey: NZTSVVWJDIWPPJ-YXKWSERDSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.33, ALogP 1.5, HBA 7, HBD 2, PSA 132.44, QED 0.47
Compound (SMILES): CO[C@H]1[C@@H](C(=O)Nc2cccc(Br)c2F)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIKey: VRMPHNZODSCYGN-QTJFZDIUSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.33, ALogP 2.24, HBA 6, HBD 2, PSA 119.55, QED 0.5
Compound (SMILES): CO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIKey: AYFDOHZLMOTKKF-SZFUDVHCSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.34, ALogP 2.6, HBA 7, HBD 1, PSA 106.42, QED 0.4
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21
InChIKey: NRMJBMPLENRGCS-LYRGGWFBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.33, ALogP 3.36, HBA 5, HBD 3, PSA 122.35, QED 0.49
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21
InChIKey: NALXCSIISPAVNG-BVRBVLIYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.33, ALogP 3.22, HBA 5, HBD 3, PSA 122.35, QED 0.5
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21
InChIKey: NUCPVHUPYSHYBF-ABAIWWIYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.31, ALogP 3.31, HBA 5, HBD 3, PSA 122.35, QED 0.49
Compound (SMILES): CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21
InChIKey: UTRFPTKWFWFPOH-ZDFPQIBNSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 509.61, ALogP 2.64, HBA 8, HBD 1, PSA 123.49, QED 0.41
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21
InChIKey: XNEIJRCPUOUTEN-SPUZQDLCSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 455.52, ALogP 1.33, HBA 8, HBD 1, PSA 123.49, QED 0.47
Compound (SMILES): COC(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21
InChIKey: IUKNGWRRTGLLOL-OHRKKDJYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 495.46, ALogP 1.62, HBA 8, HBD 1, PSA 123.49, QED 0.44
Compound (SMILES): CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nccc(C(F)(F)F)n2)c2ncccc12
InChIKey: YUUJUHBURSDCHL-BNOWGMLFSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.42, ALogP 2.07, HBA 8, HBD 1, PSA 122.97, QED 0.56
Compound (SMILES): CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(OC(C)C#N)cc12
InChIKey: UVXHAQOQYMGHHJ-IKHAONBBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 573.5, ALogP 4.2, HBA 8, HBD 1, PSA 126.55, QED 0.32
Compound (SMILES): CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(OCC3CCCO3)cc12
InChIKey: PNOSDGFOWUNNAC-NQGDMDSPSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 604.56, ALogP 4.46, HBA 8, HBD 1, PSA 111.99, QED 0.28
Compound (SMILES): NC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12
InChIKey: JTBXPPZUZWLWHN-IBGZPJMESA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 474.44, ALogP 3.27, HBA 5, HBD 2, PSA 106.66, QED 0.57
Compound (SMILES): CC(=O)n1cc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: OIUQYHJHUNOZMK-NRFANRHFSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 473.45, ALogP 4.37, HBA 5, HBD 1, PSA 80.64, QED 0.6
Compound (SMILES): NC(=O)n1cc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: DPHCCRASRWWSKR-IBGZPJMESA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 5625 nM (pChEMBL 5.25)
Descriptors: MW 474.44, ALogP 3.64, HBA 5, HBD 2, PSA 106.66, QED 0.59
Compound (SMILES): NC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIKey: VZWYQHIPVCBJCQ-XMCHAPAWSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 468.92, ALogP 2.84, HBA 4, HBD 2, PSA 97.43, QED 0.58
Compound (SMILES): CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](C)c2cccc(Cl)c2F)c2cnccc12
InChIKey: QKSLLEIDGCQCLX-ZNKWIISNSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.94, ALogP 3.9, HBA 5, HBD 1, PSA 84.3, QED 0.54
Compound (SMILES): NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc12
InChIKey: RWSAAKAELVPNJZ-LYRGGWFBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 505.43, ALogP 2.8, HBA 6, HBD 2, PSA 119.55, QED 0.5
Compound (SMILES): NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
InChIKey: CWZUTHDJLNZLCM-DFBGVHRSSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.33, ALogP 1.92, HBA 6, HBD 2, PSA 123.21, QED 0.54
Compound (SMILES): COCCOc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1F
InChIKey: XYYMUFWJRZPALG-LPTQZCDUSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 578.52, ALogP 3.93, HBA 8, HBD 1, PSA 111.99, QED 0.22
Compound (SMILES): CC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIKey: HFXDBNXNVMRCNQ-NMNUPHIUSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: In Vitro Assay: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 491.9, ALogP 3.84, HBA 4, HBD 1, PSA 71.41, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3oc(C)nc3C)c2)cc1
InChIKey: DQCFEORZUYUGHD-JHOUSYSJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 676.84, ALogP 4.62, HBA 8, HBD 2, PSA 142.28, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)co3)c2)cc1
InChIKey: KPIVTKIBGPQLAU-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 662.81, ALogP 4.31, HBA 8, HBD 2, PSA 142.28, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(N)cc(C(=O)N(C)C3CCCCC3)c2)cc1
InChIKey: SQAZQZYDYXREDP-SZAHLOSFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 664.87, ALogP 4.73, HBA 7, HBD 3, PSA 142.27, QED 0.21
Compound (SMILES): CCCNC(=O)c1cc(N)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: DYTDEPZGORNDPN-XZWHSSHBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 610.78, ALogP 3.47, HBA 7, HBD 4, PSA 151.06, QED 0.19
Compound (SMILES): Cc1nc(CNC(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)c2)c(C)o1
InChIKey: JKGBRYXURCVGOA-ULOHKTFFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 657.86, ALogP 4.72, HBA 7, HBD 4, PSA 136.8, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(C)C3CCCCC3)cc(N(C)C(=O)OC(C)(C)C)c2)cc1
InChIKey: FWWXFFCMQXSXGV-QPPIDDCLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 779.01, ALogP 6.52, HBA 8, HBD 2, PSA 145.79, QED 0.18
Compound (SMILES): CCCN(C)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc(N(C)C(=O)OC(C)(C)C)c1
InChIKey: PJBJPRGMVCGSER-OIDHKYIRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 738.95, ALogP 5.6, HBA 8, HBD 2, PSA 145.79, QED 0.19
Compound (SMILES): CCCNC(=O)c1cc(NC)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: GWSKSDJYGIEIHS-IOWSJCHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 624.8, ALogP 3.93, HBA 7, HBD 4, PSA 137.07, QED 0.19
Compound (SMILES): CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)N(C)C2CCCCC2)c1
InChIKey: VOVSNEYMNXWWIJ-OIDHKYIRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 678.9, ALogP 5.19, HBA 7, HBD 3, PSA 128.28, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)cc(C(=O)N(C)C3CCCCC3)c2)cc1
InChIKey: ZGCCYRMVSXBCKI-OIDHKYIRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 679.88, ALogP 5.16, HBA 7, HBD 2, PSA 125.48, QED 0.23
Compound (SMILES): CCCNC(=O)c1cc(OC)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: YQELEGFQEWFJSO-IOWSJCHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 625.79, ALogP 3.89, HBA 7, HBD 3, PSA 134.27, QED 0.22
Compound (SMILES): Cc1nc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)c2)c(C)o1
InChIKey: DOGJVJPRBCCOTN-AMFHAVJFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 671.88, ALogP 5.06, HBA 7, HBD 3, PSA 128.01, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)c1
InChIKey: DHBOQTAAUJTBMZ-JSOJMGDESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 632.89, ALogP 5.45, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(CN(C)Cc3csc(C)n3)c2)cc1
InChIKey: SPGCFTZTYTWWON-SZAHLOSFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 664.89, ALogP 5.14, HBA 8, HBD 2, PSA 112.07, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cncc(C(=O)N(C)Cc3nc(C)oc3C)c2)cc1
InChIKey: PSGFQJHBCZQWPO-CQTOTRCISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 677.82, ALogP 4.02, HBA 9, HBD 2, PSA 155.17, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)cc(C(=O)N(C)Cc3nc(C)oc3C)c2)cc1
InChIKey: HTFTZAZKAMKFEW-QWOOXDRHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 706.86, ALogP 4.63, HBA 9, HBD 2, PSA 151.51, QED 0.17
Compound (SMILES): CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc(C(=O)N(C)Cc2nc(C)oc2C)c1
InChIKey: NKUCLDPJMBMPKV-QWOOXDRHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 705.88, ALogP 4.66, HBA 9, HBD 3, PSA 154.31, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)N(C)Cc3nc(C)oc3C)cc2)cc1
InChIKey: FVYXHIYSDLUMCC-UZNNEEJFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 676.84, ALogP 4.62, HBA 8, HBD 2, PSA 142.28, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(N)cc(C(=O)N(C)Cc3nc(C)oc3C)c2)cc1
InChIKey: CETQNMKFDTWUJQ-UZNNEEJFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 691.85, ALogP 4.2, HBA 9, HBD 3, PSA 168.3, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3csc(C)n3)c2)cc1
InChIKey: GETZRYDXTVBXFS-JHOUSYSJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 678.88, ALogP 4.78, HBA 8, HBD 2, PSA 129.14, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(=O)N(C)Cc2nc(C)oc2C)cc1
InChIKey: IMVJGSFWSKAFMF-UZNNEEJFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 676.84, ALogP 4.62, HBA 8, HBD 2, PSA 142.28, QED 0.19