lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2cc(Cn3nc(Br)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: ANJIVPIBXYRVPE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.31, ALogP 3.97, HBA 7, HBD 1, PSA 91.62, QED 0.42
Compound (SMILES): CCc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: PCTDSOBOJRUNDT-GOSISDBHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 478.56, ALogP 3.36, HBA 8, HBD 2, PSA 111.85, QED 0.38
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: DIZNSMNZOQAXRV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.5, ALogP 2.72, HBA 8, HBD 2, PSA 111.85, QED 0.41
Compound (SMILES): CC(C)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: KFSXZQWLLQTWSR-QHCPKHFHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.56, ALogP 1.36, HBA 9, HBD 1, PSA 113.6, QED 0.73
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: FHXVEMGLXJPKKI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 544.64, ALogP 5.24, HBA 10, HBD 2, PSA 130.53, QED 0.31
Compound (SMILES): CN(C)CCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIKey: CQLFRGIYOHYSJV-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK3/recombinant full-length human N-terminal GST-tagged cyclin E expressed in baculovirus infected insect Sf21 cells using histone H1 as substrate in presence of [gamma-33P]-ATP after 40 mins by scintillation counting analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.44, ALogP 2.89, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): CC(C)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: KFSXZQWLLQTWSR-QHCPKHFHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki < 0.28 nM (pChEMBL 9.553000450134277)
Descriptors: MW 452.56, ALogP 1.36, HBA 9, HBD 1, PSA 113.6, QED 0.73
Compound (SMILES): CN(C)CCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIKey: CQLFRGIYOHYSJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant full-length human N-terminal His6-tagged CDK5/recombinant full-length human N-terminal GST-tagged p35 expressed in baculovirus infected insect Sf21 cells using histone H1 as substrate in presence of [gamma-33P]-ATP after 40 mins by scintillation counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.44, ALogP 2.89, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): CN(C)CCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIKey: CQLFRGIYOHYSJV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant full-length human N-terminal His6-tagged CDK6/recombinant full-length human N-terminal GST-tagged cyclin D3 expressed in insect Sf21 cells using histone H1 as substrate in presence of [gamma-33P]-ATP after 40 mins by scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.44, ALogP 2.89, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): CN(C)CCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIKey: CQLFRGIYOHYSJV-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK7/recombinant full-length cyclin H/recombinant full-length human N-terminal GST-tagged MAT1 expressed in baculovirus infected insect Sf21 cells using peptide substrate in presence of [gamma-33P]-ATP after 40 mins by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.44, ALogP 2.89, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): CN(C)CCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIKey: CQLFRGIYOHYSJV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK9/full-length human cyclin T1 expressed in baculovirus infected insect Sf21 cells using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate in presence of [gamma-33P]-ATP after 40 mins by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.44, ALogP 2.89, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CO)cc3)cc12
InChIKey: NOGWJYQSYBAMTO-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay
Measurement: Kd = 149.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.73, ALogP 3.68, HBA 2, HBD 3, PSA 73.32, QED 0.69
Compound (SMILES): CN(C)CCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIKey: CQLFRGIYOHYSJV-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK7/recombinant full-length cyclin H/recombinant full-length human N-terminal GST-tagged MAT1 expressed in baculovirus infected insect Sf21 cells using peptide substrate in presence of [gamma-33P]-ATP after 40 mins by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.44, ALogP 2.89, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCC5(F)CC5)cn4)ccc3F)COC[C@@]2(F)CO1
InChIKey: AIXUDUAGMOAPNJ-NHCUHLMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 uL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON X-100, 1 mg/mL Bovine Serum Albumin, and 15 uM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen uL of two hundred pM human BACE1 (1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h.
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 463.42, ALogP 2.03, HBA 8, HBD 2, PSA 120.95, QED 0.67
Compound (SMILES): O=C(Nc1ccc([C@@H]2CNCCO2)cc1F)c1n[nH]c2cc(F)ccc12
InChIKey: XQQSAQSHEVFKOP-INIZCTEOSA-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 nM (pChEMBL 9)
Descriptors: MW 358.35, ALogP 2.75, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1n[nH]c2cc(F)ccc12
InChIKey: XQQSAQSHEVFKOP-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 358.35, ALogP 2.75, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1
InChIKey: WCEOEKIGWSVPFZ-KRWDZBQOSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 340.36, ALogP 3, HBA 4, HBD 3, PSA 86.18, QED 0.8
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2F)c1
InChIKey: WCEOEKIGWSVPFZ-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 340.36, ALogP 3, HBA 4, HBD 3, PSA 86.18, QED 0.8
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc(C3CNCCO3)cc2Cl)c1
InChIKey: ZKAZLEUHOVSETO-UHFFFAOYSA-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): N#Cc1cccc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2Cl)c1
InChIKey: ZKAZLEUHOVSETO-KRWDZBQOSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
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)cc1F
InChIKey: YQNLPHPXFUGBHE-AWEZNQCLSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 350.78, ALogP 3.18, HBA 4, HBD 3, PSA 75.28, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1ccc([C@H]2CNCCO2)cc1F
InChIKey: YQNLPHPXFUGBHE-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 350.78, ALogP 3.18, HBA 4, HBD 3, PSA 75.28, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@@H]2CNCCO2)cc1F
InChIKey: MTXYCFXNJBJVPV-AWEZNQCLSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 384.33, ALogP 3.54, HBA 4, HBD 3, PSA 75.28, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1F
InChIKey: MTXYCFXNJBJVPV-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 384.33, ALogP 3.54, HBA 4, HBD 3, PSA 75.28, QED 0.71
Compound (SMILES): O=C(Nc1ccc([C@@H]2CNCCO2)cc1F)c1ccn(-c2ccc(F)cc2)n1
InChIKey: PQWWTXORSYUPAA-IBGZPJMESA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 384.39, ALogP 3.06, HBA 5, HBD 2, PSA 68.18, QED 0.73
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1ccn(-c2ccc(F)cc2)n1
InChIKey: PQWWTXORSYUPAA-LJQANCHMSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.39, ALogP 3.06, HBA 5, HBD 2, PSA 68.18, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1ccc(C2CNCCO2)cc1Cl
InChIKey: NZIHRHXPOSUOMI-UHFFFAOYSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.24, ALogP 3.69, HBA 4, HBD 3, PSA 75.28, QED 0.72
Compound (SMILES): N#Cc1cccc(CNC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1
InChIKey: DDMZVPBDGBOHBN-SFHVURJKSA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 354.39, ALogP 2.68, HBA 4, HBD 3, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1cccc(CNC(=O)Nc2ccc([C@H]3CNCCO3)cc2F)c1
InChIKey: DDMZVPBDGBOHBN-GOSISDBHSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 354.39, ALogP 2.68, HBA 4, HBD 3, PSA 86.18, QED 0.79
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1F
InChIKey: FHDFCUHMFXRKKA-HXUWFJFHSA-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 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.42, ALogP 3.14, HBA 5, HBD 2, PSA 68.18, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C2CNCCO2)cc1Cl)c1cnn(-c2ccc(F)cc2)c1
InChIKey: SFFQUAOVCNLRED-UHFFFAOYSA-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 400.84, ALogP 3.58, HBA 5, HBD 2, PSA 68.18, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1ccc([C@@H]2CNCCO2)cc1Cl
InChIKey: NZIHRHXPOSUOMI-AWEZNQCLSA-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 367.24, ALogP 3.69, HBA 4, HBD 3, PSA 75.28, QED 0.72
Compound (SMILES): O=C(Nc1ccc([C@@H]2CNCCO2)cc1F)c1cnn(-c2ccc(F)cc2)c1
InChIKey: FNDHCABVDRJYCJ-IBGZPJMESA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 384.39, ALogP 3.06, HBA 5, HBD 2, PSA 68.18, QED 0.73
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cnn(-c2ccc(F)cc2)c1
InChIKey: FNDHCABVDRJYCJ-LJQANCHMSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.39, ALogP 3.06, HBA 5, HBD 2, PSA 68.18, QED 0.73
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc([C@@H]2CNCCO2)cc1F
InChIKey: FHDFCUHMFXRKKA-FQEVSTJZSA-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 380.42, ALogP 3.14, HBA 5, HBD 2, PSA 68.18, QED 0.73
Compound (SMILES): COc1cc(C(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)cc(Cl)n1
InChIKey: WCVQGPBNASZYPQ-AWEZNQCLSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 365.79, ALogP 2.8, HBA 5, HBD 2, PSA 72.48, QED 0.82
Compound (SMILES): COc1cc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2F)cc(Cl)n1
InChIKey: WCVQGPBNASZYPQ-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 365.79, ALogP 2.8, HBA 5, HBD 2, PSA 72.48, QED 0.82
Compound (SMILES): N#Cc1cc(F)cc(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2F)c1
InChIKey: WUTHJWOPJPEGBH-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 358.35, ALogP 3.14, HBA 4, HBD 3, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1cc(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2F)ccc1F
InChIKey: QJXXZKPECLRWIE-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 358.35, ALogP 3.14, HBA 4, HBD 3, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1cc(C2CNCCO2)ccc1NC(=O)c1ccn(-c2ccc(F)cc2)n1
InChIKey: WSLLYGXCNYEFLW-UHFFFAOYSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.41, ALogP 2.8, HBA 6, HBD 2, PSA 91.97, QED 0.71
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1Cl)c1ccn(-c2ccc(F)cc2)n1
InChIKey: RIGJHOCYIDQNRK-LJQANCHMSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 400.84, ALogP 3.58, HBA 5, HBD 2, PSA 68.18, QED 0.7
Compound (SMILES): O=C(Nc1ccc([C@@H]2CNCCO2)cc1Cl)c1ccn(-c2ccc(F)cc2)n1
InChIKey: RIGJHOCYIDQNRK-IBGZPJMESA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.84, ALogP 3.58, HBA 5, HBD 2, PSA 68.18, QED 0.7
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1Cl)c1cnn(-c2ccc(F)cc2)c1
InChIKey: SFFQUAOVCNLRED-LJQANCHMSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 400.84, ALogP 3.58, HBA 5, HBD 2, PSA 68.18, QED 0.7
Compound (SMILES): O=C(Nc1ccc([C@@H]2CNCCO2)cc1Cl)c1cnn(-c2ccc(F)cc2)c1
InChIKey: SFFQUAOVCNLRED-IBGZPJMESA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 400.84, ALogP 3.58, HBA 5, HBD 2, PSA 68.18, QED 0.7
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc(C3CNCCO3)cc2C#N)c1
InChIKey: VNZXKVUYANIJHE-UHFFFAOYSA-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 = 2077.1 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.38, ALogP 2.73, HBA 5, HBD 3, PSA 109.97, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C2CNCCO2)cc1Cl)c1ccc(Cl)cc1
InChIKey: WWVCGJSPFKPNDA-UHFFFAOYSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 351.23, ALogP 3.91, HBA 3, HBD 2, PSA 50.36, QED 0.88