lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(N3CCC[C@H]3c3ccccc3)nccc2c1
InChIKey: YRONGUBVRZOOEW-FQEVSTJZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.56, ALogP 4.83, HBA 6, HBD 1, PSA 75.19, QED 0.48
Compound (SMILES): [C-]#[N+]c1cnc(-c2ccc(C(F)(F)F)cc2OC)c2ccc(S(=O)(=O)Nc3nccs3)cc12
InChIKey: FIMUYGPZGLOGSF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 490.49, ALogP 5.74, HBA 6, HBD 1, PSA 85.54, QED 0.36
Compound (SMILES): [C-]#[N+]c1cnc(-c2ccc(Cl)cc2OC)c2ccc(S(=O)(=O)Nc3nccs3)cc12
InChIKey: VNTOWNSOEBVPIC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 456.94, ALogP 5.37, HBA 6, HBD 1, PSA 85.54, QED 0.41
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(N3CCC(c4ccccc4)C3)nccc2c1
InChIKey: FSYPFLPUIKJRHJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.56, ALogP 4.49, HBA 6, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): Cn1cccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: XTMNFOLZRDPVNP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 370.46, ALogP 3.5, HBA 6, HBD 1, PSA 76.88, QED 0.6
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(C3CCCN3C3CCOCC3)nccc2c1
InChIKey: KVKCYIAPZOPOSV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 444.58, ALogP 3.81, HBA 7, HBD 1, PSA 84.42, QED 0.64
Compound (SMILES): COCCN1CCCC1c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: MJZWTHWIVZMQBS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 418.54, ALogP 3.28, HBA 7, HBD 1, PSA 84.42, QED 0.63
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nccc2c1
InChIKey: BWTPPWJWWJDPDM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.47, ALogP 5.13, HBA 7, HBD 1, PSA 78.43, QED 0.39
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)/N=C3/NC(=O)CS3)ccc12
InChIKey: UNMKVWJIXIHHIV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 481.48, ALogP 3.84, HBA 6, HBD 1, PSA 97.72, QED 0.61
Compound (SMILES): COc1cc(Cl)ccc1-c1nncc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: MVSRVWFTPIEFGT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.91, ALogP 4.22, HBA 7, HBD 1, PSA 94.07, QED 0.51
Compound (SMILES): COc1cc(F)ccc1-c1nncc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: MUDABRBFAQPGLH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.46, ALogP 3.7, HBA 7, HBD 1, PSA 94.07, QED 0.53
Compound (SMILES): COc1cc(C#N)ccc1-c1nncc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: IEQGCJOTOHLOIP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.48, ALogP 3.43, HBA 8, HBD 1, PSA 117.86, QED 0.52
Compound (SMILES): COc1ccccc1-c1nncc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: LQDNBQCIPMXODK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.47, ALogP 3.56, HBA 7, HBD 1, PSA 94.07, QED 0.55
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nncc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: LMBTWGFQUNZAQB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nncc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: UKSZNYSECWVKCS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.43, ALogP 3.92, HBA 7, HBD 1, PSA 106.96, QED 0.48
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nncc2cc(S(=O)(=O)Nc3ncc(F)s3)ccc12
InChIKey: OBSAWXQFGNOBKA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.46, ALogP 4.72, HBA 7, HBD 1, PSA 94.07, QED 0.41
Compound (SMILES): COc1cc(F)ccc1-c1nncc2cc(S(=O)(=O)Nc3ncc(F)s3)ccc12
InChIKey: LGQTZSZXSJFSNW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.45, ALogP 3.84, HBA 7, HBD 1, PSA 94.07, QED 0.51
Compound (SMILES): COc1ccccc1-c1nncc2cc(S(=O)(=O)Nc3ncc(F)s3)ccc12
InChIKey: BUYVEFSBXRCPHY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.46, ALogP 3.7, HBA 7, HBD 1, PSA 94.07, QED 0.53
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1cnnc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: JHDUSWAQVMLCAK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 466.47, ALogP 4.58, HBA 7, HBD 1, PSA 94.07, QED 0.46
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1cnnc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: HNIPTPDABZGKEH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.43, ALogP 3.92, HBA 7, HBD 1, PSA 106.96, QED 0.48
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2ccccc2C#N)n1
InChIKey: NJBHPMPJJADNEB-NRFANRHFSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 385.42, ALogP 3.87, HBA 4, HBD 2, PSA 103.08, QED 0.67
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cc(F)ccc2F)n1
InChIKey: BBQYLNIZLMRWEN-FQEVSTJZSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.39, ALogP 4.28, HBA 3, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2c(C)noc2C)n1
InChIKey: XZJOMPWCMWVQKW-SFHVURJKSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 379.42, ALogP 3.61, HBA 5, HBD 2, PSA 105.32, QED 0.68
Compound (SMILES): Cc1cc(F)ccc1-c1cccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)n1
InChIKey: HJCJAMVTUNGUKB-NRFANRHFSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 392.43, ALogP 4.45, HBA 3, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cccc(C)c2C)n1
InChIKey: MDARWIHWEQROKT-QFIPXVFZSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 388.47, ALogP 4.62, HBA 3, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3C)n2)c(C)c1
InChIKey: LDUPMAYRLMEYCD-QFIPXVFZSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 388.47, ALogP 4.62, HBA 3, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): Cc1ccc(F)cc1-c1cccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)n1
InChIKey: ZRFAGKLSWKFUOZ-NRFANRHFSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.43, ALogP 4.45, HBA 3, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1cccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)n1
InChIKey: KDYRQQDCQWVDGZ-FQEVSTJZSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 458.44, ALogP 5.03, HBA 4, HBD 2, PSA 88.52, QED 0.52
Compound (SMILES): COc1cc(Cl)ccc1-c1cccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)n1
InChIKey: CHSZMOPWMMSUOI-FQEVSTJZSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.88, ALogP 4.66, HBA 4, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): COc1ccc(F)c(-c2cccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3C)n2)c1
InChIKey: BTDHCUJOKIYCKY-NRFANRHFSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.43, ALogP 4.15, HBA 4, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cccc(OCC3CC3)c2)n1
InChIKey: XVTGDCIGWNXKNL-DEOSSOPVSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 430.5, ALogP 4.79, HBA 4, HBD 2, PSA 88.52, QED 0.51
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cccc(F)c2C)n1
InChIKey: GJELIUXFGVJZPW-NRFANRHFSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 392.43, ALogP 4.45, HBA 3, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2ccc(C(=O)N(C)C)c(Cl)c2)n1
InChIKey: MIVJIXCCYYGBGH-QFIPXVFZSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.94, ALogP 4.36, HBA 4, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): Cc1cc(F)c(-c2cccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3C)n2)cc1Cl
InChIKey: KRCDPFRJAXSKCJ-NRFANRHFSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 426.88, ALogP 5.1, HBA 3, HBD 2, PSA 79.29, QED 0.57
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cccc(C(C)(C)O)c2)n1
InChIKey: OVCKEDQEMPSRKO-QFIPXVFZSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 418.49, ALogP 4.23, HBA 4, HBD 3, PSA 99.52, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccccc1F
InChIKey: RIXYKFDQEVIVNT-IBGZPJMESA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 408.43, ALogP 4.15, HBA 4, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): Cc1ccc(F)c(-c2cccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3C)n2)c1
InChIKey: VSXAQKKXWBNSEC-NRFANRHFSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.43, ALogP 4.45, HBA 3, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1cccc(C(F)(F)F)c1
InChIKey: ZQLWYQFVVHRMGF-IBGZPJMESA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition Assay: The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 μM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 μM ebelactone B (Sigma, #E0886)).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.44, ALogP 5.03, HBA 4, HBD 2, PSA 88.52, QED 0.52