lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cccc3cc(S(=O)(=O)Nc4ncns4)ccc23)c(Cl)c1
InChIKey: BKZFGGWIFWZAJL-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 415.93, ALogP 5.12, HBA 5, HBD 1, PSA 71.95, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccncc3)cccc2c1
InChIKey: XAQNSUHVAPBEMX-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 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 368.44, ALogP 3.55, HBA 6, HBD 1, PSA 84.84, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccccc3Cl)cccc2c1
InChIKey: ABSMIWMYWIPYHY-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.9, ALogP 4.81, HBA 5, HBD 1, PSA 71.95, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccccc3)cccc2c1
InChIKey: XRVYFGWUWWIMHE-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.46, ALogP 4.16, HBA 5, HBD 1, PSA 71.95, QED 0.59
Compound (SMILES): CCOc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: CBTDKGZSTNRDNG-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 479.51, ALogP 5.58, HBA 6, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cncc(C(F)(F)F)n2)c1
InChIKey: JWIDABJXMBXRBJ-OAHLLOKOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.37, ALogP 2.73, HBA 7, HBD 2, PSA 93.96, QED 0.61
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)c(Cl)c1)c1cnn(-c2cncc(C(F)(F)F)n2)c1
InChIKey: CTQVVHSCIIODID-OAHLLOKOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 452.82, ALogP 3.25, HBA 7, HBD 2, PSA 93.96, QED 0.63
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cc(C(F)(F)F)ncn2)c1
InChIKey: IEJAPGJVISBEIO-OAHLLOKOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 436.37, ALogP 2.73, HBA 7, HBD 2, PSA 93.96, QED 0.61
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2ccc(C(F)(F)F)nc2)c1
InChIKey: JRNWUZSLVCHRSS-QGZVFWFLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 435.38, ALogP 3.34, HBA 6, HBD 2, PSA 81.07, QED 0.61
Compound (SMILES): N#Cc1cnc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(F)c3)cn2)cn1
InChIKey: FARGHFZJUXXRLD-QGZVFWFLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 393.38, ALogP 1.59, HBA 8, HBD 2, PSA 117.75, QED 0.69
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2ccnc(C(F)(F)F)n2)c1
InChIKey: TXZHQSVRDDWWRW-OAHLLOKOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.37, ALogP 2.73, HBA 7, HBD 2, PSA 93.96, QED 0.61
Compound (SMILES): N#Cc1cc(Cl)cc(C(=O)Nc2ccc([C@H]3CNCCO3)c(F)c2)n1
InChIKey: ZQFFPJVDZSDCAH-MRXNPFEDSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 360.78, ALogP 2.66, HBA 5, HBD 2, PSA 87.04, QED 0.88
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cnc(C(F)(F)F)cn2)c1
InChIKey: ZRTMLVNRXVGSKZ-OAHLLOKOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 436.37, ALogP 2.73, HBA 7, HBD 2, PSA 93.96, QED 0.61
Compound (SMILES): Cc1nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2F)ccc1C#N
InChIKey: SBASBXAJQPUXDZ-QGZVFWFLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 340.36, ALogP 2.31, HBA 5, HBD 2, PSA 87.04, QED 0.9
Compound (SMILES): Cc1nc(C(=O)Nc2ccc([C@H]3CNCCO3)c(F)c2)ccc1C#N
InChIKey: IOLQKVXFTBCMAU-QGZVFWFLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 340.36, ALogP 2.31, HBA 5, HBD 2, PSA 87.04, QED 0.9
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnc(C(F)(F)F)cn1
InChIKey: FYMXDLNBFVTLCY-CYBMUJFWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 370.31, ALogP 2.55, HBA 5, HBD 2, PSA 76.14, QED 0.81
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2F)cn1
InChIKey: WFWLQBHKCLCDNC-MRXNPFEDSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 345.37, ALogP 2.53, HBA 5, HBD 2, PSA 72.48, QED 0.87
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)c1
InChIKey: ZKAZLEUHOVSETO-QGZVFWFLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 356.81, ALogP 3.52, HBA 4, HBD 3, PSA 86.18, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1ccc([C@H]2CNCCO2)cc1Cl
InChIKey: NZIHRHXPOSUOMI-CQSZACIVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 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 48,000 x g 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).
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 367.24, ALogP 3.69, HBA 4, HBD 3, PSA 75.28, QED 0.72
Compound (SMILES): CC(C)N1CCN(C(=O)[C@H]2CC2c2ccccc2)CC1
InChIKey: FHGXMOHTTKRNRT-LYKKTTPLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 272.39, ALogP 2.34, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C([C@H]1CC1c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIKey: VZXBRIPXOUGOOS-GGYWPGCISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 312.46, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C([C@H]1CC1c1ccccc1)N1CCN(C2CCCCCC2)CC1
InChIKey: UGGIDYGNMYKQNL-ANYOKISRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 326.48, ALogP 3.66, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C([C@H]1CC1c1ccccc1)N1CCN(C2CCC2)CC1
InChIKey: GZEMSLIEGKLMPR-DJNXLDHESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 284.4, ALogP 2.49, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C([C@H]1CC1c1ccccc1)N1CCN(C2CC2)CC1
InChIKey: UQVFZMMDIVHCRR-LYKKTTPLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 270.38, ALogP 2.1, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C([C@H]1CC1c1ccccc1)N1CCN(C2CCCC2)CC1
InChIKey: HWMBAVRLHNTAQB-ZVAWYAOSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.43, ALogP 2.88, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCCN1CCN(C(=O)[C@H]2CC2c2ccccc2)CC1
InChIKey: NUSUJTLWNODXRI-LYKKTTPLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 272.39, ALogP 2.34, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C([C@H]1CC1c1ccccc1)N1CCCN(C2CCC2)CC1
InChIKey: GHRFAHMWKAJLGH-ZVAWYAOSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 298.43, ALogP 2.88, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CC(C)(C)N1CCN(C(=O)[C@H]2CC2c2ccccc2)CC1
InChIKey: QEZPNXRXCSFEBV-LYKKTTPLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 286.42, ALogP 2.73, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)N1CCN(C(=O)[C@H]2CC2c2ccc(F)cc2)CC1
InChIKey: UXUFOKSCQDHIIA-LYKKTTPLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 290.38, ALogP 2.48, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C([C@H]1CC1c1ccc(Br)cc1)N1CCN(C2CCC2)CC1
InChIKey: QXNSPQZOLIPIJZ-DJNXLDHESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 363.3, ALogP 3.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C([C@@H]1CC1c1ccc(Br)cc1)N1CCN(C2CCC2)CC1
InChIKey: QXNSPQZOLIPIJZ-ZYMOGRSISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 363.3, ALogP 3.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(C3C[C@@H]3C(=O)N3CCN(C4CCC4)CC3)cc2)C1=O
InChIKey: DMMCUDUSMNFCHZ-ANYOKISRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 382.51, ALogP 2.36, HBA 3, HBD 0, PSA 47.1, QED 0.8
Compound (SMILES): O=C([C@H]1CC1c1ccc(N2CCCC2=O)cc1)N1CCN(C2CCC2)CC1
InChIKey: GTBRJCANRMKUJN-ANYOKISRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 367.49, ALogP 2.61, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2C[C@@H]2C(=O)N2CCN(C3CCC3)CC2)cc1
InChIKey: LGUUTTPRUDGFQO-ZVAWYAOSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.51, ALogP 1.86, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): O=C([C@H]1CC1c1ccc(N2CCCC2)cc1)N1CCN(C2CCC2)CC1
InChIKey: BXNFCHBDFLQYHZ-LBAQZLPGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 353.51, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C([C@H]1CC1c1ccc(-c2cn[nH]c2)cc1)N1CCN(C2CCC2)CC1
InChIKey: GCWXDIAMYKKYOJ-ANYOKISRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.47, ALogP 2.88, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): N#Cc1ccc(C2C[C@@H]2C(=O)N2CCN(C3CCC3)CC2)cc1
InChIKey: NXLUQWIKRBZQJH-ZVAWYAOSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 309.41, ALogP 2.36, HBA 3, HBD 0, PSA 47.34, QED 0.86
Compound (SMILES): O=C([C@@H]1CC1c1ccccc1)N1CCN(C2CCC2)CC1
InChIKey: GZEMSLIEGKLMPR-ZYMOGRSISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 284.4, ALogP 2.49, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C([C@H]1CC1c1ccc(C(F)(F)F)nc1)N1CCN(C2CCC2)CC1
InChIKey: ODHVWXCDTWEUDK-LOACHALJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.39, ALogP 2.9, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(C1CC1c1ccc(F)cc1)N1CCN(C2CCC2)CC1
InChIKey: VGQVQUGJFKWOTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 302.39, ALogP 2.63, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(C1CC1c1cccc(Br)c1)N1CCN(C2CCC2)CC1
InChIKey: FRDKWOZDEHJOMX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 363.3, ALogP 3.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): N#Cc1cccc(C2CC2C(=O)N2CCN(C3CCC3)CC2)c1
InChIKey: JKPJWTDIXZCJPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 0.834 nM (pChEMBL 9.079999923706055)
Descriptors: MW 309.41, ALogP 2.36, HBA 3, HBD 0, PSA 47.34, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1cccc(C2CC2C(=O)N2CCN(C3CCC3)CC2)c1
InChIKey: DDAFIAIXGARHND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Guanosine 5'-O-(3-[35S]thio)triphosphate [GTP gamma S] Binding Assay: A GTP gamma S binding assay can be used to investigate antagonist properties of compounds in CHO cells (Chinese Hamster Ovary) transfected with human Histamine H3 receptor (hH3R). Membranes from CHO cells expressing hH3R (10 ug/well) are diluted in GTP gamma S assay buffer (20 mM Hepes, 10 mM MgCl2, 100 mM NaCl, pH 7.4) and preincubated with saponine (3 ug/ml), GDP (10 uM) and PVT-WGA SPA beads (125 ug/well) (Amersham) for 30 minutes. To determine antagonist activity, (R)-methyl histamine (30 nM) is added in 96 well SPA plate with [35S]GTP gamma S (0.2 nM) and various concentration of H3R antagonists. The GTP gamma S binding assay is started with addition of the mixture membrane/saponine/GDP and incubated for 90 minutes at room temperature. The amount of bound [35S]GTP gamma S is determined by using the MicroBeta Trilux counter (PerkinElmer). The percentage of [35S]GTP gamma S bound in each sample is calculated as a percentage of that bound control sample.
Measurement: IC50 = 8.594 nM (pChEMBL 8.069999694824219)
Descriptors: MW 377.51, ALogP 1.86, HBA 4, HBD 1, PSA 69.72, QED 0.85