lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(Nc2nccc(OCC(F)(F)F)n2)ccc1C1CNCCO1
InChIKey: MQGNMIIJRCNAPE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 372.32, ALogP 2.96, HBA 6, HBD 2, PSA 68.3, QED 0.79
Compound (SMILES): Fc1cc(Nc2ncc(F)c(OCC(F)(F)F)n2)ccc1C1CNCCO1
InChIKey: ALNGRRMJEIRAFV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 390.31, ALogP 3.1, HBA 6, HBD 2, PSA 68.3, QED 0.77
Compound (SMILES): Fc1cc(Nc2ncc(Cl)cn2)ccc1[C@@H]1CNCCO1
InChIKey: ORCYYVBGVSIJIU-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 308.74, ALogP 2.67, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): FC(F)(F)COc1ccnc(Nc2ccc(C3CNCCO3)c(Cl)c2)n1
InChIKey: UFOKMZVILKGJDI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 388.78, ALogP 3.48, HBA 6, HBD 2, PSA 68.3, QED 0.82
Compound (SMILES): FC(F)(F)COc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1
InChIKey: ZTYHAMMHLXFZFI-AWEZNQCLSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 354.33, ALogP 2.82, HBA 6, HBD 2, PSA 68.3, QED 0.86
Compound (SMILES): Fc1cc([C@H]2CNCCO2)ccc1Nc1ncc(OCC(F)(F)F)cn1
InChIKey: AEBUNQLWKMDXEE-CQSZACIVSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 372.32, ALogP 2.96, HBA 6, HBD 2, PSA 68.3, QED 0.79
Compound (SMILES): Fc1cc([C@@H]2CNCCO2)ccc1Nc1ncc(C(F)(F)F)cn1
InChIKey: CMBJWMKALAVUQV-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.3, ALogP 3.04, HBA 5, HBD 2, PSA 59.07, QED 0.84
Compound (SMILES): Fc1cc([C@H]2CNCCO2)ccc1Nc1ncc(C(F)(F)F)cn1
InChIKey: CMBJWMKALAVUQV-CYBMUJFWSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.3, ALogP 3.04, HBA 5, HBD 2, PSA 59.07, QED 0.84
Compound (SMILES): FC(F)(F)c1ncc(Nc2ccc([C@H]3CNCCO3)cc2)cn1
InChIKey: QFUCHQNNEIFQJU-CYBMUJFWSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 862.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.31, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Cc1cc([C@H]2CNCCO2)ccc1Nc1ncc(C(F)(F)F)cn1
InChIKey: GKWCGXQJLPLVMD-CQSZACIVSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 1353.9 nM (pChEMBL 5.869999885559082)
Descriptors: MW 338.33, ALogP 3.21, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C1CC1
InChIKey: VUNSSSBXJWKPMA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 383.45, ALogP 2.62, HBA 7, HBD 2, PSA 88.61, QED 0.79
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CC[C@H](F)C3)cc2OC)ncc1C#N
InChIKey: KPCYISODCPTFIW-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 370.39, ALogP 2.33, HBA 7, HBD 2, PSA 103.17, QED 0.83
Compound (SMILES): CCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(F)(F)F)ncc1C(F)(F)F
InChIKey: ASUKAUFPAYCGBE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.38, ALogP 4.04, HBA 7, HBD 2, PSA 88.61, QED 0.6
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(F)(F)F)ncc1C(F)(F)F
InChIKey: UZTUNHSSPJLVKY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 465.35, ALogP 3.65, HBA 7, HBD 2, PSA 88.61, QED 0.65
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIKey: PCJVXTDIDUMIRR-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 4948.48 nM (pChEMBL 5.309999942779541)
Descriptors: MW 434.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.12, QED 0.5
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)c(F)cc3F)C2)nc(C)c1F
InChIKey: ITPNKZFHSOFLSJ-APBUJDDRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.39, ALogP 1.47, HBA 7, HBD 1, PSA 96.94, QED 0.58
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F
InChIKey: NAXGDHGFSCZYGN-OVWNDWIMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.4, ALogP 1.33, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: CYEJSPJMRTVXJN-ORAYPTAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.42, ALogP 1.05, HBA 7, HBD 1, PSA 96.94, QED 0.85
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3F)C2)nc(C)c1F
InChIKey: NBQUUPYPQVTUSJ-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 402.41, ALogP 1.19, HBA 7, HBD 1, PSA 96.94, QED 0.83
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(C)c1F
InChIKey: VUVKLOMPJFHDFF-ORAYPTAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 402.41, ALogP 1.19, HBA 7, HBD 1, PSA 96.94, QED 0.83
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)cc(F)c(F)c3F)C2)nc(C)c1F
InChIKey: RQQNLWISWSTQLK-RLBGWGEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.38, ALogP 1.61, HBA 7, HBD 1, PSA 96.94, QED 0.43
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)ccc(F)c3F)C2)nc(C)c1F
InChIKey: VRRVVCOABSEJKG-UGZDLDLSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 438.39, ALogP 1.47, HBA 7, HBD 1, PSA 96.94, QED 0.58
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F
InChIKey: FNMJFZYRSQTKIH-HXPMCKFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.4, ALogP 1.54, HBA 6, HBD 2, PSA 94.44, QED 0.78
Compound (SMILES): O=C1NC(=O)[C@](C#Cc2cccnc2)(CN2Cc3ccc(I)cc3C2=O)N1
InChIKey: PLRQMLGGHVGNLG-IBGZPJMESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 976.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 472.24, ALogP 1.27, HBA 4, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cncn4)cc3)NC(=O)NC1=O)C2
InChIKey: OMAZILQNKVQPEO-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.512 nM (pChEMBL 9.289999961853027)
Descriptors: MW 442.44, ALogP 0.86, HBA 7, HBD 2, PSA 118.45, QED 0.46
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCC2)CC1)C(=O)NC1(C#N)CC1
InChIKey: SNHOBOKULKSZIU-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 382.46, ALogP 2.94, HBA 3, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)OCCO2)C(=O)NC1(C#N)CC1
InChIKey: SPFPXVZAXMQYRP-LBPRGKRZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 386.4, ALogP 1.12, HBA 5, HBD 2, PSA 103.69, QED 0.74
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: QNEGZDNBJSQVAN-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.51, ALogP 1.71, HBA 5, HBD 3, PSA 117.57, QED 0.58
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)NCC(C)(C)CO2)C(=O)NC1(C#N)CC1
InChIKey: QVEPUJVWVMPMMN-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.5, ALogP 1.72, HBA 5, HBD 3, PSA 106.49, QED 0.62
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(Cc1ccccc1)C2=O)C(=O)NC1(C#N)CC1
InChIKey: HSECIQLWCNQZCS-IBGZPJMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 487.55, ALogP 2.8, HBA 4, HBD 2, PSA 105.54, QED 0.62
Compound (SMILES): N#CC1(NC(=O)C2(NC(=O)N3CCC4(CCCC4)CC3)CCCCC2)CC1
InChIKey: VMHUZXIKHJBMFK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.51, ALogP 3.23, HBA 3, HBD 2, PSA 85.23, QED 0.8
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(C1CC1)CC2)C(=O)NC1(C#N)CC1
InChIKey: ZJMNNURDJNZLHH-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 437.54, ALogP 2.62, HBA 4, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(C#N)CC1
InChIKey: FRXAKVHWABXMGZ-LBPRGKRZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.4, ALogP 2.16, HBA 3, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)N2CCC3(CC2)CC3)CC1
InChIKey: AXVMAPSVAWPASZ-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.5, ALogP 3.38, HBA 3, HBD 2, PSA 85.23, QED 0.7
Compound (SMILES): CC(F)(F)C[C@H](NS(=O)(=O)N1CCC2(CCCC2)CC1)C(=O)NC1(C#N)CC1
InChIKey: UKNHAMBXKRGPNU-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.51, ALogP 2.06, HBA 4, HBD 2, PSA 102.3, QED 0.66
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCC(C)(C)O2)C(=O)NC1(C#N)CC1
InChIKey: UHJIJVSKCNIUQD-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.48, ALogP 2.71, HBA 4, HBD 2, PSA 94.46, QED 0.73
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)C1)C(=O)NC1(C#N)CC1
InChIKey: YGYPGVCFJLTCGO-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.46, ALogP 2.94, HBA 3, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)OCc1ccccc12)C(=O)NC1(C#N)CC1
InChIKey: HBLWSGSCUSFXJE-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.47, ALogP 2.8, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCc3ccccc32)C1)C(=O)NC1(C#N)CC1
InChIKey: WKXBMIIFIYFZLO-HXBUSHRASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.5, ALogP 3.26, HBA 3, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCOC12CCCCC2)C(=O)NC1(C#N)CC1
InChIKey: LDWXRGQIGSNOCF-ZDUSSCGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 384.43, ALogP 2.27, HBA 4, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CC2(CCN(C3CC3)CC2)C1)C(=O)NC1(C#N)CC1
InChIKey: UPGVOWXXAVOTAA-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.48, ALogP 1.84, HBA 4, HBD 2, PSA 88.47, QED 0.7
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC(=O)N(CC1CC1)C2)C(=O)NC1(C#N)CC1
InChIKey: UHKYDXLKAPAQBJ-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.52, ALogP 2.01, HBA 4, HBD 2, PSA 105.54, QED 0.62
Compound (SMILES): CCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(c1ccc(OC)cc1)C2)C(=O)NC1(C#N)CC1
InChIKey: OHDQDHGEJABHEL-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 517.62, ALogP 4.06, HBA 5, HBD 2, PSA 97.7, QED 0.51
Compound (SMILES): CCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(C1CC1)CC2)C(=O)NC1(C#N)CC1
InChIKey: RHHVUDLUXPBHLT-IBGZPJMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 465.59, ALogP 3.4, HBA 4, HBD 2, PSA 88.47, QED 0.58
Compound (SMILES): N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)N2CCC3(CC2)CCN(C2CC2)CC3)CC1
InChIKey: XERMNVUWYPYRPN-QHCPKHFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 513.63, ALogP 3.85, HBA 4, HBD 2, PSA 88.47, QED 0.55
Compound (SMILES): CCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(C#N)CC1
InChIKey: PJOCENBBWQXQGY-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.46, ALogP 2.94, HBA 3, HBD 2, PSA 85.23, QED 0.71
Compound (SMILES): CN1CCC(C#N)(NC(=O)[C@H](CC(C)(F)F)NC(=O)N2CCC3(CC2)CC3)CC1
InChIKey: QLCDJMHVAVRDAU-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 411.5, ALogP 2.09, HBA 4, HBD 2, PSA 88.47, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCC2(CC1)OCCO2)C(=O)NC1(C#N)CC1
InChIKey: XQXKQNUGARSKND-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki > 7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 363.46, ALogP 1.62, HBA 5, HBD 2, PSA 100.45, QED 0.75
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)NC1(C#N)CC1
InChIKey: JRWQDVOHQWLANK-HNNXBMFYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin B. This protein is obtained as an inactive enzyme from Sigma, Wiesbaden, Germany (catalog No. C8571).
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 396.48, ALogP 3.33, HBA 3, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): Nc1ccc(-c2cccnc2)s1
InChIKey: NQVNWLWVULSZAV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system by fluorometry
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): C1=CC[C@@H](c2cccnc2)NC1
InChIKey: SOPPBXUYQGUQHE-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human brain alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as peak response
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 160.22, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): CC(O)C1CCN(c2nc(-c3ccc(N4CCN(C)CC4)cc3)cc3ncn(C)c(=O)c23)C1
InChIKey: KUPNGJMMPNEWBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 448.57, ALogP 1.95, HBA 8, HBD 1, PSA 77.73, QED 0.65
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc(C3CNCCO3)cc2Cl)nc1
InChIKey: FQWDUIMJRSIUPC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 358.75, ALogP 3.55, HBA 5, HBD 2, PSA 59.07, QED 0.88
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIKey: PCJVXTDIDUMIRR-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 434.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.12, QED 0.5
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F
InChIKey: NAXGDHGFSCZYGN-OVWNDWIMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.4, ALogP 1.33, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: CYEJSPJMRTVXJN-ORAYPTAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.42, ALogP 1.05, HBA 7, HBD 1, PSA 96.94, QED 0.85
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(C)c1F
InChIKey: VUVKLOMPJFHDFF-ORAYPTAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.41, ALogP 1.19, HBA 7, HBD 1, PSA 96.94, QED 0.83
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)ccc(F)c3F)C2)nc(C)c1F
InChIKey: VRRVVCOABSEJKG-UGZDLDLSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.39, ALogP 1.47, HBA 7, HBD 1, PSA 96.94, QED 0.58
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F
InChIKey: FNMJFZYRSQTKIH-HXPMCKFVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Inhibition of human motilin receptor
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 420.4, ALogP 1.54, HBA 6, HBD 2, PSA 94.44, QED 0.78
Compound (SMILES): Nc1ccc(-c2cccnc2)s1
InChIKey: NQVNWLWVULSZAV-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): C1=CC[C@@H](c2cccnc2)NC1
InChIKey: SOPPBXUYQGUQHE-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of 3H-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR by liquid scintillation counting method
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 160.22, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc(C3CNCCO3)cc2Cl)nc1
InChIKey: FQWDUIMJRSIUPC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.75, ALogP 3.55, HBA 5, HBD 2, PSA 59.07, QED 0.88
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIKey: PCJVXTDIDUMIRR-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of CMA1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 434.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.12, QED 0.5
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F
InChIKey: NAXGDHGFSCZYGN-OVWNDWIMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.4, ALogP 1.33, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: CYEJSPJMRTVXJN-ORAYPTAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 384.42, ALogP 1.05, HBA 7, HBD 1, PSA 96.94, QED 0.85
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F
InChIKey: FNMJFZYRSQTKIH-HXPMCKFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 420.4, ALogP 1.54, HBA 6, HBD 2, PSA 94.44, QED 0.78
Compound (SMILES): Nc1ccc(-c2cccnc2)s1
InChIKey: NQVNWLWVULSZAV-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIKey: PCJVXTDIDUMIRR-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Angiotensin II formation by CMA1 in human plasma
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.12, QED 0.5
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F
InChIKey: FNMJFZYRSQTKIH-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 420.4, ALogP 1.54, HBA 6, HBD 2, PSA 94.44, QED 0.78
Compound (SMILES): Nc1ccc(-c2cccnc2)s1
InChIKey: NQVNWLWVULSZAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIKey: PCJVXTDIDUMIRR-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 434.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.12, QED 0.5
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F
InChIKey: FNMJFZYRSQTKIH-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.4, ALogP 1.54, HBA 6, HBD 2, PSA 94.44, QED 0.78