lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)cnc1/C=C/C(=O)O
InChIKey: HMGWRGKXWIZPEI-OUKQBFOZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of serotonin 5-HT2A receptor (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 632.12, ALogP 5.38, HBA 9, HBD 3, PSA 161.22, QED 0.2
Compound (SMILES): CC(=O)NNc1nc2ccccc2nc1Cc1ccccc1
InChIKey: LQBUXRSCVPHKIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 292.34, ALogP 2.68, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): O=C(NNc1nc2ccccc2nc1Cc1ccccc1)c1ccccc1
InChIKey: AVRZVXZYDWRHEO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 354.41, ALogP 3.98, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): O=C(NNc1nc2ccccc2nc1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: JYFFXLIXNHPIDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 388.86, ALogP 4.63, HBA 4, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NNc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIKey: FEBPELUCZLYFFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.44, ALogP 3.99, HBA 5, HBD 2, PSA 76.14, QED 0.49
Compound (SMILES): O=C(NNc1nc2ccccc2nc1Cc1ccccc1)c1ccc(O)cc1
InChIKey: NYMFKKHFGDKOKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 370.41, ALogP 3.68, HBA 5, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): O=C(NNc1nc2ccccc2nc1Cc1ccccc1)c1ccc(Br)cc1
InChIKey: ZGCWXFRDBOIAPK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 433.31, ALogP 4.74, HBA 4, HBD 2, PSA 66.91, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: QXSVPZNMSDJBDC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.48, ALogP 2.76, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)NNC(=O)c1ccc(Cl)cc1
InChIKey: NUTGWMVFHAROCJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 446.89, ALogP 3.1, HBA 5, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)NNC(=O)c1ccc(Br)cc1
InChIKey: WZBLSJZUZQCTOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 491.35, ALogP 3.21, HBA 5, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NMIAIWQBVQRJQT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 457.45, ALogP 2.36, HBA 7, HBD 2, PSA 136.23, QED 0.34
Compound (SMILES): CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIKey: DPEMEDBZIPYRRM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 643.74, ALogP 5.09, HBA 7, HBD 3, PSA 131.42, QED 0.18
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)NNC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: ZSFBXVVFBWPRCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 677.76, ALogP 5.28, HBA 7, HBD 3, PSA 131.42, QED 0.17
Compound (SMILES): CC(C)(C)Oc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NNC(=O)Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: QPWZFCKWJNLMKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 749.87, ALogP 6.46, HBA 8, HBD 3, PSA 140.65, QED 0.13
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C/c1ccccc1
InChIKey: HFGKSQYLDMCCFA-PCLIKHOPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 396.45, ALogP 3.14, HBA 5, HBD 1, PSA 76.35, QED 0.4
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C/c1ccc(O)cc1
InChIKey: IUSORKSBFXSAGR-MFKUBSTISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 412.45, ALogP 2.84, HBA 6, HBD 2, PSA 96.58, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: VUMOKPLJAPXTDD-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 426.48, ALogP 3.15, HBA 6, HBD 1, PSA 85.58, QED 0.36
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C/c1ccc(Cl)cc1
InChIKey: RCDOIMGQNTWHHM-CVKSISIWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 430.9, ALogP 3.79, HBA 5, HBD 1, PSA 76.35, QED 0.37
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C/c1ccc(Br)cc1
InChIKey: OXTGRPULCHZRRB-CVKSISIWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.35, ALogP 3.9, HBA 5, HBD 1, PSA 76.35, QED 0.34
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: KYMKWFKRVIGOTL-MFKUBSTISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 441.45, ALogP 3.05, HBA 7, HBD 1, PSA 119.49, QED 0.27
Compound (SMILES): C/C(=N\NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)c1ccc(O)cc1
InChIKey: IBLIJNULMVZBHH-WPWMEQJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.48, ALogP 3.23, HBA 6, HBD 2, PSA 96.58, QED 0.37
Compound (SMILES): O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C1/C(=O)Nc2ccccc21
InChIKey: OTTGSELARNJLSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 437.46, ALogP 2.46, HBA 6, HBD 2, PSA 105.45, QED 0.47
Compound (SMILES): CC(C)CC(NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)C(=O)OC(C)(C)C
InChIKey: RJSAVGVDLIJRKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 463.58, ALogP 3.86, HBA 6, HBD 1, PSA 90.29, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIKey: MAUGMWIORXNTIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by multi-well spectrophotometry
Measurement: IC50 = 15.19 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.6, ALogP 4.06, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
InChIKey: CAKAMPHWANGNCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain MAO-A preincubated for 60 mins before substrate addition by fluorimetric method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 569.7, ALogP 5.23, HBA 7, HBD 1, PSA 99.52, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@@H]1CCN([C@@H](CCCCN)C(=O)NCCC(=O)O)C1=O
InChIKey: UJIBEWIWRNEBTP-OLZOCXBDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from purified human alphaVbeta3 receptor after 3 hrs by gamma counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.48, ALogP -0.81, HBA 5, HBD 6, PSA 174.63, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H]1CCN([C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)NCCC(=O)O)C1=O
InChIKey: PDBKCEXQPSNMTG-UXHICEINSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from purified human alphaVbeta3 receptor after 3 hrs by gamma counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 518.62, ALogP 1.15, HBA 6, HBD 6, PSA 186.94, QED 0.11
Compound (SMILES): N=C(N)NCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1CC[C@H](CCC(=O)O)C1=O
InChIKey: UJCUIGZIAUFUNC-OALUTQOASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from purified human alphaVbeta3 receptor after 3 hrs by gamma counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.59, ALogP 0.76, HBA 6, HBD 6, PSA 186.94, QED 0.11
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1
InChIKey: JZIZUMLXHJPWJH-WQRKFILVSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.61, ALogP 4.28, HBA 5, HBD 1, PSA 68.36, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(N4CCNCC4)cc3)n[nH]c2c1
InChIKey: FJXHOUJMCHOYIO-QCPDJZBESA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 461.57, ALogP 4.52, HBA 4, HBD 3, PSA 73.05, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(C)c4ccccc45)ccc23)cc1
InChIKey: RBHLIUIZXOCECI-WCJYFFLOSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 448.57, ALogP 5.2, HBA 3, HBD 1, PSA 52.23, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CC[C@@H](F)C4)cc3)n[nH]c2c1
InChIKey: HYQVDRMLTQMPMN-ABKNGVQNSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 478.57, ALogP 5.65, HBA 3, HBD 2, PSA 61.02, QED 0.39
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: BVEKREGXHABVFX-KQWMEKAXSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 504.63, ALogP 6.11, HBA 4, HBD 2, PSA 70.25, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2C
InChIKey: CFVRISSXNGRSCL-PPDHBDSZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.63, ALogP 4.98, HBA 5, HBD 1, PSA 70.69, QED 0.39
Compound (SMILES): C[C@@H]1CN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)C[C@H](C)O1
InChIKey: JOCNOQUWDPPPRY-LYWAIKEGSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 504.63, ALogP 5.72, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DADASRPKWOGKCU-FVTQAUBDSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 534.66, ALogP 5.73, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2C
InChIKey: UYYCHKFCCDPBMQ-AFYCESQPSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 548.69, ALogP 5.75, HBA 5, HBD 1, PSA 70.69, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccc(CN4CCOCC4)c3)n[nH]c2c1
InChIKey: CVMCIQIOWUFBGE-VLXKKGHZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 476.58, ALogP 4.94, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): C[C@@H]1CN(Cc2cccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)c2)C[C@H](C)O1
InChIKey: AXZZLIJZGQLQEJ-WKNQAKRMSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.63, ALogP 5.72, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc([C@H](C)N5CCOCC5)cc4)n[nH]c3c1)C(=O)N2C
InChIKey: HQCQFKQGMPBYGP-HQXRPOMGSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 534.66, ALogP 5.54, HBA 5, HBD 1, PSA 70.69, QED 0.35
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CC5CCC(C4)O5)cc3)n[nH]c2c1
InChIKey: YALNTNHNYWBMSS-IVWZHYGRSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 502.62, ALogP 5.47, HBA 4, HBD 2, PSA 70.25, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCOCC4)cc3)n[nH]c2c1
InChIKey: JIJRHKXILZVOCC-DAGBDIRBSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.61, ALogP 5.33, HBA 4, HBD 2, PSA 70.25, QED 0.4
Compound (SMILES): C[C@@H]1CN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)C[C@H](C)N1C
InChIKey: URVYHEBYZIZVST-LCXZTEIGSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 517.68, ALogP 5.64, HBA 4, HBD 2, PSA 64.26, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5[C@H](C)CN(C)C[C@@H]5C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: OQYLKJLEFFUOSP-AFYCESQPSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 547.7, ALogP 5.64, HBA 5, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): CN1CCC(Oc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: QQQHEKKJXCPXAX-SPGBXREFSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.61, ALogP 5.58, HBA 4, HBD 2, PSA 70.25, QED 0.38
Compound (SMILES): CC(C)N1CCC(Oc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: RVUPIRNDZZGAJU-KTYYFCFMSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 518.66, ALogP 6.36, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC(C)C)cc2)nn2c(C)cc(C)nc12
InChIKey: YAUVRJXFBDSRPS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 394.52, ALogP 4.21, HBA 5, HBD 0, PSA 59.73, QED 0.6
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCC(C)C)cc2)nn2c(C)cc(C)nc12
InChIKey: RSLTZFKCFHDSCB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 408.55, ALogP 4.46, HBA 5, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC3CCC3)cc2)nn2c(C)cc(C)nc12
InChIKey: PMPNIILSTAUJJS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 406.53, ALogP 4.36, HBA 5, HBD 0, PSA 59.73, QED 0.59
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC3CCCC3)cc2)nn2c(C)cc(C)nc12
InChIKey: XGMAIANLNDEVRJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 420.56, ALogP 4.75, HBA 5, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCC3CC3)cc2)nn2c(C)cc(C)nc12
InChIKey: IJOAKTDOROJPJV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.53, ALogP 4.21, HBA 5, HBD 0, PSA 59.73, QED 0.56
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCC3CCC3)cc2)nn2c(C)cc(C)nc12
InChIKey: DVIKDTJZNOPQRK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 420.56, ALogP 4.6, HBA 5, HBD 0, PSA 59.73, QED 0.53
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCC3CCCC3)cc2)nn2c(C)cc(C)nc12
InChIKey: SSNLRGQIUXAFIT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 434.58, ALogP 4.99, HBA 5, HBD 0, PSA 59.73, QED 0.5
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCC3CCCCC3)cc2)nn2c(C)cc(C)nc12
InChIKey: OUFBUUDLBUTFDQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 448.61, ALogP 5.38, HBA 5, HBD 0, PSA 59.73, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCc3ccccc3)cc2)nn2c(C)cc(C)nc12
InChIKey: IFKFLMNAIVKEHR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 442.56, ALogP 5, HBA 5, HBD 0, PSA 59.73, QED 0.39
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCc3ccccc3F)cc2)nn2c(C)cc(C)nc12
InChIKey: JLPMYONMQRJJSS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 460.55, ALogP 5.14, HBA 5, HBD 0, PSA 59.73, QED 0.37
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCc3cccc(F)c3)cc2)nn2c(C)cc(C)nc12
InChIKey: QCAXCPOAIPIDKP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 460.55, ALogP 5.14, HBA 5, HBD 0, PSA 59.73, QED 0.37
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCc3ccc(F)cc3)cc2)nn2c(C)cc(C)nc12
InChIKey: VTCBVFHFJRBIBB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 460.55, ALogP 5.14, HBA 5, HBD 0, PSA 59.73, QED 0.37
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCc3ccccc3C(F)(F)F)cc2)nn2c(C)cc(C)nc12
InChIKey: OZGGBPYLCONICH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 510.56, ALogP 6.02, HBA 5, HBD 0, PSA 59.73, QED 0.29
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)nn2c(C)cc(C)nc12
InChIKey: KCGKLVWNHJKVNK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 510.56, ALogP 6.02, HBA 5, HBD 0, PSA 59.73, QED 0.29
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)nn2c(C)cc(C)nc12
InChIKey: HVRAZCWNURIUQB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 510.56, ALogP 6.02, HBA 5, HBD 0, PSA 59.73, QED 0.29
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCc3ccccc3)cc2)nn2c(C)cc(C)nc12
InChIKey: HTRJPNZKQJNIGN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat kidney mitochondrial fractions incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 456.59, ALogP 5.05, HBA 5, HBD 0, PSA 59.73, QED 0.35
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCCc2c1c1ccccc1n2CCF
InChIKey: XICRODIMJLZTJP-HNNXBMFYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 316.42, ALogP 3.9, HBA 2, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C(C)C)CC2
InChIKey: ILZBOJFOQFRAQP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 419.62, ALogP 5.81, HBA 5, HBD 1, PSA 59.97, QED 0.44
Compound (SMILES): CCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CNCC2
InChIKey: BYLXYXCBEUNQOO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.43, ALogP 3.13, HBA 5, HBD 2, PSA 68.76, QED 0.77
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PINIWKKIOHMJTQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.47, ALogP 0.26, HBA 7, HBD 2, PSA 135.99, QED 0.59
Compound (SMILES): CC(CN(C)C)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1=O
InChIKey: PZJRBZDALAXBAZ-NHDPSOOVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-induced nitric oxide production in LPS-stimulated mouse RAW264.7 cells pre-incubated for 2 hrs before LPS challenge by fluorescence assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 488.01, ALogP 4.59, HBA 6, HBD 1, PSA 78.95, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OCC(=O)Nc1cccc(Cl)c1
InChIKey: BDXSWWDHEVNYKJ-PXNMLYILSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-induced nitric oxide production in LPS-stimulated mouse RAW264.7 cells pre-incubated for 2 hrs before LPS challenge by fluorescence assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.88, ALogP 3.7, HBA 7, HBD 2, PSA 102.96, QED 0.62
Compound (SMILES): O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1)Nc1cccc(Cl)c1
InChIKey: ZOOPLCLHENESFX-XKZIYDEJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-induced nitric oxide production in LPS-stimulated mouse RAW264.7 cells pre-incubated for 2 hrs before LPS challenge by fluorescence assay
Measurement: IC50 = 43210 nM (pChEMBL 4.360000133514404)
Descriptors: MW 461.91, ALogP 4.45, HBA 4, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)SC1=S
InChIKey: CZDGCLKDHJUSTC-PXNMLYILSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-induced nitric oxide production in LPS-stimulated mouse RAW264.7 cells pre-incubated for 2 hrs before LPS challenge by fluorescence assay
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 462.94, ALogP 3.64, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(N)=O)CC1
InChIKey: YUJWBAAPFDUVFJ-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.62, ALogP 3.36, HBA 4, HBD 1, PSA 69.88, QED 0.58
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: MMYZQFPSAFCUPV-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.64, ALogP 3.9, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: SOYXWAPMIHDWCQ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 462.64, ALogP 3.54, HBA 4, HBD 1, PSA 69.88, QED 0.61
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: MYYVXCYCFBDWBW-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.69, ALogP 4.32, HBA 4, HBD 1, PSA 69.88, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: IJROQVYQUCVUHW-LJAQVGFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 496.66, ALogP 4.08, HBA 4, HBD 1, PSA 69.88, QED 0.48
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: VSTRNYWGJFOSRR-PMERELPUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 510.68, ALogP 4.47, HBA 4, HBD 1, PSA 69.88, QED 0.43
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: YITRPSKRAGRSSH-HKBQPEDESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 524.71, ALogP 4.86, HBA 4, HBD 1, PSA 69.88, QED 0.38
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: AIYQDXGDHMXECI-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 496.74, ALogP 4.89, HBA 4, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)CC1
InChIKey: PUEHOHPXGUTNHD-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.71, ALogP 3.73, HBA 5, HBD 0, PSA 56.33, QED 0.46
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: CWYCYSJSUHLIBI-LJAQVGFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.7, ALogP 4.65, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: OUGQNTQVGGYIQX-PMERELPUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.73, ALogP 5.04, HBA 4, HBD 0, PSA 47.1, QED 0.44
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: KHBMIQRFIMHKLD-HKBQPEDESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 530.76, ALogP 5.43, HBA 4, HBD 0, PSA 47.1, QED 0.38
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1
InChIKey: JIGXZCWHGSVDQG-PMERELPUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 532.73, ALogP 4.28, HBA 5, HBD 0, PSA 56.33, QED 0.43
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: JMXSXBDDJQXSOT-YTTGMZPUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 544.78, ALogP 5.46, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: NZMYEIYLBPEZBC-XIFFEERXSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 558.81, ALogP 5.85, HBA 4, HBD 0, PSA 47.1, QED 0.34
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: GILOXFBEGDWWCD-UMSFTDKQSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 564.77, ALogP 5.61, HBA 4, HBD 0, PSA 47.1, QED 0.33
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1
InChIKey: KBEYRUZEFAMHGP-XIFFEERXSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 566.75, ALogP 4.46, HBA 5, HBD 0, PSA 56.33, QED 0.38
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: DOWMDQVQVVIGRQ-DHUJRADRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 578.8, ALogP 6, HBA 4, HBD 0, PSA 47.1, QED 0.29
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: GIOPGAVNQXYTEM-BHVANESWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 592.83, ALogP 6.39, HBA 4, HBD 0, PSA 47.1, QED 0.26
Compound (SMILES): O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1
InChIKey: KDGTZQSMJGIXJK-DHUJRADRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 594.8, ALogP 5.24, HBA 5, HBD 0, PSA 56.33, QED 0.3
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: WIWQJHNKUKGALJ-NSOVKSMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 413.56, ALogP 5.36, HBA 3, HBD 1, PSA 32.7, QED 0.57
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: XJUREIRNEDTGCW-NSOVKSMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.55, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: BBJHMWRIEHRQIS-NSOVKSMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.55, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCCc3ccccc3)C[C@@H]1O2
InChIKey: KQGTVEGNBIETMX-VMPREFPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant opioid delta receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.59, ALogP 5.75, HBA 3, HBD 1, PSA 32.7, QED 0.5