lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: PZLXSEWMIXTCAR-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 = 3675 nM (pChEMBL 5.429999828338623)
Descriptors: MW 489.45, ALogP 4.36, HBA 5, HBD 3, PSA 104.7, QED 0.51
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CC[C@@H](O)[C@H]2C(=O)NCc2cnc(Cl)s2)c2ccccc21
InChIKey: IPGAFMSXLHFGIW-CABCVRRESA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.92, ALogP 1.96, HBA 7, HBD 4, PSA 142.58, QED 0.47
Compound (SMILES): CC(C)c1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIKey: UIXXJEXTKDFCBD-HVETUWLQSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 445.52, ALogP 4.32, HBA 4, HBD 3, PSA 109.46, QED 0.56
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccc(Br)cc21
InChIKey: YAMYFRCVEDKJRP-KRWDZBQOSA-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 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 554.32, ALogP 4.86, HBA 5, HBD 3, PSA 118.69, QED 0.43
Compound (SMILES): CNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21
InChIKey: AAENJXGVIFIWLE-NDKINLCJSA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 513.96, ALogP 3.47, HBA 5, HBD 4, PSA 115.7, QED 0.42
Compound (SMILES): CCc1ccc2c(NC(=O)N3CCC[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3)cn(C(N)=O)c2c1
InChIKey: QHQYARJPYMCENS-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 503.48, ALogP 4.66, HBA 5, HBD 3, PSA 118.69, QED 0.47
Compound (SMILES): CNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CN(C)C)c2cccc(Cl)c2F)c2ccccc21
InChIKey: XHNFFTZNNDAVLX-VKZMIXJFSA-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 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 541.03, ALogP 4.04, HBA 5, HBD 3, PSA 98.71, QED 0.44
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccc(C(F)(F)F)cc21
InChIKey: KLVUSNZASFNVIJ-KRWDZBQOSA-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 = 15783 nM (pChEMBL 4.800000190734863)
Descriptors: MW 543.42, ALogP 5.12, HBA 5, HBD 3, PSA 118.69, QED 0.4
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccc(Cl)cc21
InChIKey: PVIAYJIUGLYZJM-KRWDZBQOSA-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 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 509.87, ALogP 4.76, HBA 5, HBD 3, PSA 118.69, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(NC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O
InChIKey: WFGAAFUOFSZFSY-YJYMSZOUSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.91, ALogP 3.63, HBA 5, HBD 3, PSA 118.69, QED 0.49
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)NCc2ccc(Cl)s2)c2ccccc21
InChIKey: ITHCBNLWVRRMCQ-KRWDZBQOSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 463.97, ALogP 3.51, HBA 6, HBD 3, PSA 109.46, QED 0.55
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(F)ccc21
InChIKey: XCJCXSBFQARURI-QNMGIUOZSA-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 487.89, ALogP 3.81, HBA 4, HBD 3, PSA 109.46, QED 0.52
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cnc(Cl)s2)c2ccccc21
InChIKey: WEABTCWQGMONAN-XTQHVIMUSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.93, ALogP 2.99, HBA 6, HBD 3, PSA 122.35, QED 0.56
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2cccc(Cl)c2)C(F)(F)F)c2ccccc21
InChIKey: SMDVDBWXSFPCME-CCKFTAQKSA-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 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 525.89, ALogP 4.59, HBA 4, HBD 3, PSA 109.46, QED 0.43
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccc(F)cc21
InChIKey: VZKNKQFVPGQVSB-CAULMZJXSA-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 505.43, ALogP 4.24, HBA 5, HBD 3, PSA 118.69, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(NC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1F)cn2C(N)=O
InChIKey: XBUGCISPCUJFSI-DIFFPNOSSA-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 541.43, ALogP 4.2, HBA 6, HBD 3, PSA 127.92, QED 0.42
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: NHHJXGRFWJJEKG-KRWDZBQOSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 461.4, ALogP 3.71, HBA 5, HBD 3, PSA 118.69, QED 0.55
Compound (SMILES): COc1ccc2c(c1)c(NC(=O)N1C3CC3C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O
InChIKey: PJRHHGMZFALYJA-NVWHIDKOSA-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 499.93, ALogP 3.68, HBA 5, HBD 3, PSA 118.69, QED 0.5
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CC(F)(F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: JQLQMMOFHCNEOO-KRWDZBQOSA-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 493.87, ALogP 3.92, HBA 4, HBD 3, PSA 109.46, QED 0.51
Compound (SMILES): CC1(C)CC[C@@H](C(=O)NCc2cccc(Cl)c2F)N1C(=O)Nc1cn(C(N)=O)c2ccccc12
InChIKey: LNIYSKVBFDAPKD-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.95, ALogP 4.45, HBA 4, HBD 3, PSA 109.46, QED 0.51
Compound (SMILES): COCCOc1ccc2c(c1)c(NC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O
InChIKey: BCXUJLMGSVGBBF-VFNWGFHPSA-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 549.96, ALogP 3.65, HBA 6, HBD 3, PSA 127.92, QED 0.37
Compound (SMILES): Cc1ccnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1F
InChIKey: GYJUYVUNOREUHH-ACJLOTCBSA-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 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 456.45, ALogP 2.67, HBA 5, HBD 3, PSA 122.35, QED 0.56
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cncc(C(F)(F)F)c2)c2ccccc21
InChIKey: FJJNDXLNHKICQP-KDOFPFPSSA-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 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 492.43, ALogP 3.24, HBA 5, HBD 3, PSA 122.35, QED 0.48
Compound (SMILES): CCOC(=O)Cc1ccc2c(c1)c(NC(=O)N1[C@@H]3C[C@@H]3C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O
InChIKey: FPQPVPLIGOJJQP-HVETUWLQSA-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 555.99, ALogP 3.78, HBA 6, HBD 3, PSA 135.76, QED 0.38
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCC3C[C@@]32C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: UYMHXYBXRUVRTG-OGDGHAERSA-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 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 487.44, ALogP 4.1, HBA 5, HBD 3, PSA 118.69, QED 0.51
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(F)F)cc21
InChIKey: YOOPXIVHUHIPSC-XIKOKIGWSA-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 541.89, ALogP 4.22, HBA 5, HBD 3, PSA 118.69, QED 0.4
Compound (SMILES): COc1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)ccn1
InChIKey: RMQTVQNROBBSRJ-PXAZEXFGSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 440.44, ALogP 2.55, HBA 6, HBD 3, PSA 131.58, QED 0.57
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)Nc2cncc(Cl)c2)c2ccccc21
InChIKey: XGXPZIUJVLGSCA-KRWDZBQOSA-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 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 444.9, ALogP 3.16, HBA 6, HBD 3, PSA 122.35, QED 0.57
Compound (SMILES): C=CCOc1ccc2c(NC(=O)N3C4CC4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cn(C(N)=O)c2c1
InChIKey: HEHZSQLEFZFOEP-CBBPLWRESA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.97, ALogP 4.24, HBA 5, HBD 3, PSA 118.69, QED 0.4
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@@H](CO)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: CDUMWNCBEQIRGC-DJJJIMSYSA-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 487.92, ALogP 2.89, HBA 5, HBD 4, PSA 129.69, QED 0.44
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccc(OCc3ccccc3)cc21
InChIKey: MQCKKYBMLWQMJL-DEOSSOPVSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 581.55, ALogP 5.68, HBA 6, HBD 3, PSA 127.92, QED 0.26
Compound (SMILES): CN(C)C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Nc1cn(C(N)=O)c2ccccc12)c1cccc(Cl)c1F
InChIKey: OSKGASIWENKXDC-SRBBEKPSSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 527, ALogP 3.77, HBA 5, HBD 3, PSA 112.7, QED 0.45
Compound (SMILES): CCOC(=O)Cc1ccc2c(NC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cn(C(N)=O)c2c1
InChIKey: JEEQSNNJNCPXED-CNDZOEFASA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 555.99, ALogP 3.78, HBA 6, HBD 3, PSA 135.76, QED 0.38
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIKey: DASWKWYWBFGGPD-BEFAXECRSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 505.45, ALogP 3.73, HBA 6, HBD 3, PSA 127.92, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)ccn1
InChIKey: WMLMDGFHOJRWRR-KUHUBIRLSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.52, ALogP 3.84, HBA 5, HBD 3, PSA 122.35, QED 0.54
Compound (SMILES): COC(=O)COc1ccc2c(c1)c(NC(=O)N1C[C@](C)(F)C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O
InChIKey: JQHMOAUFRDLCDC-RXFWQSSRSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 577.97, ALogP 3.56, HBA 7, HBD 3, PSA 144.99, QED 0.37
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](c2cccc(Cl)c2)C(F)(F)F)c2ccccc21
InChIKey: SMDVDBWXSFPCME-MDASCCDHSA-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 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 525.89, ALogP 4.59, HBA 4, HBD 3, PSA 109.46, QED 0.43
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2)c2ccccc21
InChIKey: NYJZPZCERLBYKI-STCFGPAYSA-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 481.94, ALogP 3.07, HBA 5, HBD 4, PSA 129.69, QED 0.45
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)Nc2cncc(Br)c2)c2ccccc21
InChIKey: WTQQETAHZFLBAA-KRWDZBQOSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 489.36, ALogP 3.27, HBA 6, HBD 3, PSA 122.35, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cc(Cl)c(F)c(CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Nc3cn(C(N)=O)c4ccccc34)c2)CC1
InChIKey: FGNLHJVDKHFBGR-JPYJTQIMSA-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 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 602.04, ALogP 3.01, HBA 6, HBD 3, PSA 133.01, QED 0.41
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccncc2F)c2ccccc21
InChIKey: NOJPSROWINTMHV-DIFFPNOSSA-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 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 428.4, ALogP 2.69, HBA 5, HBD 3, PSA 122.35, QED 0.59
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIKey: DUXBPQLQHLWXNU-SFHVURJKSA-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 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 434.46, ALogP 2.3, HBA 5, HBD 4, PSA 152.55, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIKey: SAZHDACJBGGJJJ-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 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 469.52, ALogP 2.61, HBA 6, HBD 3, PSA 143.6, QED 0.54
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21
InChIKey: QHOFEKILJVKGHT-PHXNHOCBSA-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 = 7151 nM (pChEMBL 5.150000095367432)
Descriptors: MW 499.93, ALogP 3.81, HBA 5, HBD 3, PSA 118.69, QED 0.51
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncccc2F)c2ccccc21
InChIKey: CCLCXCSQMNLCLG-BZNIZROVSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.4, ALogP 2.69, HBA 5, HBD 3, PSA 122.35, QED 0.59
Compound (SMILES): CN(C)C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIKey: BHCXALOEZOONGU-CPJSRVTESA-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 532.98, ALogP 3.55, HBA 5, HBD 3, PSA 112.7, QED 0.45
Compound (SMILES): CN(C)CCN(C)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIKey: VSWQPRJABWCAIH-HXOBKFHXSA-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 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 576.05, ALogP 3.62, HBA 6, HBD 3, PSA 115.94, QED 0.38