lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)n1
InChIKey: WPRKCFUUXPAYSX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 438.46, ALogP 3.11, HBA 5, HBD 3, PSA 122.35, QED 0.58
Compound (SMILES): C[C@]1(O)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIKey: WENLORZEOBSUGX-MBSDFSHPSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.92, ALogP 3.03, HBA 5, HBD 4, PSA 129.69, QED 0.45
Compound (SMILES): Cc1ncc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)cc1Br
InChIKey: XPZUTUIVUPYIFH-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.33, ALogP 3.62, HBA 5, HBD 3, PSA 122.35, QED 0.51
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: WPZMJRNXGPERPQ-PSMHFXKOSA-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 469.9, ALogP 3.67, HBA 4, HBD 3, PSA 109.46, QED 0.54
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21
InChIKey: OGQMRRXQCJGSHB-ZTQAJYAQSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 451.91, ALogP 3.39, HBA 4, HBD 3, PSA 109.46, QED 0.57
Compound (SMILES): Cc1ncc(Br)cc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12
InChIKey: KSEZEMZAPMWUOM-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.33, ALogP 3.62, HBA 5, HBD 3, PSA 122.35, QED 0.51
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)NCc2cccc(F)c2F)c2ccccc21
InChIKey: MDUXOLANRPCVPB-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 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.48, ALogP 3.07, HBA 5, HBD 3, PSA 109.46, QED 0.56
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: KABNQEWAOFECPZ-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.89, ALogP 3.67, HBA 4, HBD 3, PSA 109.46, QED 0.56
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccccc21
InChIKey: CWISGDVERAHTSN-AFBMGJRZSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.33, ALogP 3.36, HBA 5, HBD 3, PSA 122.35, QED 0.53
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2ncccc2F)c2ccccc21
InChIKey: GJYDNWCLCDGWSF-LQAWEQHXSA-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 422.42, ALogP 2.74, HBA 5, HBD 3, PSA 122.35, QED 0.6
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2ccccc2F)c2ccccc21
InChIKey: LLGWWLNMCYRYTI-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.46, ALogP 3.02, HBA 4, HBD 3, PSA 109.46, QED 0.59
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21
InChIKey: SYOZKYLQGWJZDX-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 457.94, ALogP 3.44, HBA 5, HBD 3, PSA 109.46, QED 0.56
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc21
InChIKey: ABCCEOMCSDAAKH-XCKKERBNSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 505.43, ALogP 4.24, HBA 5, HBD 3, PSA 118.69, QED 0.46
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)Nc2cccc(Cl)c2F)c2ccccc21
InChIKey: LITIXFKLXUKKLH-WICREQFHSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.88, ALogP 3.99, HBA 4, HBD 3, PSA 109.46, QED 0.55
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CC[C@@H](O)[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21
InChIKey: VTYHAMHPCXPOBO-MOPGFXCFSA-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 455.9, ALogP 2.51, HBA 5, HBD 4, PSA 129.69, QED 0.48
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCS[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: GKXJIDKKPDKUMS-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.93, ALogP 3.58, HBA 5, HBD 3, PSA 109.46, QED 0.54
Compound (SMILES): [N-]=[N+]=NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)Nc1cn(C(N)=O)c2ccccc12
InChIKey: XBPBVPDKSNWCBI-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 530.47, ALogP 4.78, HBA 6, HBD 3, PSA 167.45, QED 0.24
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CC3(CC3)C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21
InChIKey: FHMPZTHTPLZFAH-FQEVSTJZSA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.94, ALogP 3.92, HBA 4, HBD 3, PSA 109.46, QED 0.54
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@@](F)(CO)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: UUQBTQAUKJFPFY-FDDCHVKYSA-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 505.91, ALogP 2.98, HBA 5, HBD 4, PSA 129.69, QED 0.42
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIKey: ORGQVILLZOMHNL-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 471.92, ALogP 3.92, HBA 4, HBD 3, PSA 109.46, QED 0.54
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21
InChIKey: MRKUBYRIWHHSTG-DZJIEVIWSA-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 451.91, ALogP 3.53, HBA 4, HBD 3, PSA 109.46, QED 0.56
Compound (SMILES): COC[C@@]12C[C@@H](C(=O)NCc3cccc(Cl)c3F)N(C(=O)Nc3cn(C(N)=O)c4ccccc34)[C@@H]1C2
InChIKey: VYLCHHJMIWHSQY-DFIYOIEZSA-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 513.96, ALogP 3.69, HBA 5, HBD 3, PSA 118.69, QED 0.47
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)Nc2ccncc2F)c2ccccc21
InChIKey: SMQNLVRDBORYBS-WICREQFHSA-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 422.42, ALogP 2.74, HBA 5, HBD 3, PSA 122.35, QED 0.6
Compound (SMILES): CO[C@@H]1CCN(C(=O)Nc2cn(C(N)=O)c3ccccc23)[C@@H]1C(=O)NCc1cccc(Cl)c1F
InChIKey: CGDWEHLXZFXUOT-QUCCMNQESA-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 487.92, ALogP 3.3, HBA 5, HBD 3, PSA 118.69, QED 0.51
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CCCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: RAVOHDSSRPXDSU-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 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.45, ALogP 4.49, HBA 5, HBD 3, PSA 118.69, QED 0.5
Compound (SMILES): N#C[C@H]1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIKey: IQXJCPGTVKSBBY-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 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 518.43, ALogP 3.99, HBA 6, HBD 3, PSA 142.48, QED 0.45
Compound (SMILES): CN(C)[C@@H]1CN(C(=O)Nc2cn(C(N)=O)c3ccccc23)[C@H](C(=O)NCc2cccc(Cl)c2F)[C@H]1F
InChIKey: PTSIEVFIVFHQLF-GIVPXCGWSA-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 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 518.95, ALogP 3.16, HBA 5, HBD 3, PSA 112.7, QED 0.48
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CC[C@@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: FOCKZCSMHXQVLA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.88, ALogP 3.62, HBA 4, HBD 3, PSA 109.46, QED 0.54
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: PFNAXJGGZUYQGP-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 493.42, ALogP 4.05, HBA 5, HBD 3, PSA 118.69, QED 0.48
Compound (SMILES): C[C@@]1(C(=O)Nc2cccc(OC(F)(F)F)c2)CCCN1C(=O)Nc1cn(C(N)=O)c2ccccc12
InChIKey: VVQCNFXXAVOJAT-QFIPXVFZSA-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 = 17750 nM (pChEMBL 4.75)
Descriptors: MW 489.45, ALogP 4.49, HBA 5, HBD 3, PSA 118.69, QED 0.5
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)c2)c2ccccc21
InChIKey: RYCJDIGMFQQZRE-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.85, ALogP 3.2, HBA 5, HBD 3, PSA 122.35, QED 0.57
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccccc21
InChIKey: WVSHKLHHWJPRGY-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 489.31, ALogP 3.31, HBA 5, HBD 3, PSA 122.35, QED 0.52
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(F)c2F)c2ccccc21
InChIKey: CNBZJAYPSSSARW-ZNOIYHFQSA-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 453.45, ALogP 3.16, HBA 4, HBD 3, PSA 109.46, QED 0.56
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@@](O)(CO)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: YGDLKCDJYPVIPK-FDDCHVKYSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 503.92, ALogP 2.01, HBA 6, HBD 5, PSA 149.92, QED 0.36
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@H]3OC3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: DWLXOTAQYMLUML-FAZYOCGDSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 471.88, ALogP 2.66, HBA 5, HBD 3, PSA 121.99, QED 0.51
Compound (SMILES): COC(=O)c1cc(Br)cc(NC(=O)[C@@H]2SCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIKey: MRMIVRJUUNISKJ-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 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 546.4, ALogP 3.66, HBA 7, HBD 3, PSA 135.76, QED 0.43
Compound (SMILES): Cn1nc(-c2ccccc2)cc1NC(=O)[C@@H]1CCCN1C(=O)Nc1cn(C(N)=O)c2ccccc12
InChIKey: MJAOYRRVZKCINT-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 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 471.52, ALogP 3.6, HBA 6, HBD 3, PSA 127.28, QED 0.42
Compound (SMILES): COC(=O)[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIKey: SUZBNDHYJZTJGW-LIRRHRJNSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.93, ALogP 3.07, HBA 6, HBD 3, PSA 135.76, QED 0.45
Compound (SMILES): NC(=O)n1cc(NC(=O)N2N=CCC2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: BCIUPRJQRIULJS-UHFFFAOYSA-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 456.87, ALogP 3.27, HBA 5, HBD 3, PSA 121.82, QED 0.56
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@](O)(CO)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: YGDLKCDJYPVIPK-MBSDFSHPSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 503.92, ALogP 2.01, HBA 6, HBD 5, PSA 149.92, QED 0.36
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21
InChIKey: CMLJVJOGPNWYSA-OBGLBDJTSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.93, ALogP 3.21, HBA 5, HBD 4, PSA 129.69, QED 0.43
Compound (SMILES): CO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C[C@@H]1F
InChIKey: NAXCBXBOWJPZLE-RYGJVYDSSA-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 505.91, ALogP 3.25, HBA 5, HBD 3, PSA 118.69, QED 0.49
Compound (SMILES): C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIKey: ZDCZYLSWVFYVSI-FDDCHVKYSA-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 489.91, ALogP 4.01, HBA 4, HBD 3, PSA 109.46, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C[C@@H]1F
InChIKey: APZWYNIEYJZRJT-DQLDELGASA-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 532.94, ALogP 2.74, HBA 5, HBD 4, PSA 138.56, QED 0.4
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc21
InChIKey: JCHCBVSOFPEDJW-HFQNOYFBSA-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 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 499.93, ALogP 3.06, HBA 5, HBD 4, PSA 129.69, QED 0.43
Compound (SMILES): NC(=O)n1cc(NC(=O)N2CC[C@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: FOCKZCSMHXQVLA-KXBFYZLASA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.88, ALogP 3.62, HBA 4, HBD 3, PSA 109.46, QED 0.54
Compound (SMILES): NC(=O)n1cc(NC(=O)N2C[C@](F)(CN3CCOCC3)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIKey: VIAQBLCLYWOLKN-WXVAWEFUSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 575.02, ALogP 3.32, HBA 6, HBD 3, PSA 121.93, QED 0.42