lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: BWSXXERGPSIQPP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucose uptake by measuring decrease in ATP production preincubated for 20 mins followed by glucose addition and measured after 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 529.5, ALogP 6.74, HBA 5, HBD 1, PSA 83.6, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)cc(F)c23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: CJLYRRJNZDMNNV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 514.41, ALogP 4.31, HBA 6, HBD 2, PSA 126.69, QED 0.38
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: LGMLKXQXZUDVPY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucose uptake by measuring decrease in ATP production preincubated for 20 mins followed by glucose addition and measured after 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): Cc1nc(C)c(-c2cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c3ccccc3n2)s1
InChIKey: QIZKERNCYCGECH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucose uptake by measuring decrease in ATP production preincubated for 20 mins followed by glucose addition and measured after 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 546.58, ALogP 6.67, HBA 7, HBD 1, PSA 96.49, QED 0.27
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3ncccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: UDVIHXUPGVVFTI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.42, ALogP 3.42, HBA 7, HBD 2, PSA 139.58, QED 0.45
Compound (SMILES): CCc1ccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c2C)cc1
InChIKey: UELMPNTWJSQIOB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 499.47, ALogP 4.86, HBA 5, HBD 2, PSA 102.9, QED 0.37
Compound (SMILES): Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)nc2cc(F)ccc12
InChIKey: NLIRYBSWIKFCMB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucose uptake by measuring decrease in ATP production preincubated for 20 mins followed by glucose addition and measured after 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.45, ALogP 3.46, HBA 6, HBD 2, PSA 126.69, QED 0.49
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: ABDPBSXQLBJPTL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.66, ALogP 3.94, HBA 8, HBD 2, PSA 82.34, QED 0.51
Compound (SMILES): Fc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: HOJOCUCRLQRWDR-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.48, ALogP 2.07, HBA 8, HBD 2, PSA 84.43, QED 0.64
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
InChIKey: BANSZVBMEHYKAV-GJZGRUSLSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of PARP11 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.47, ALogP 2.3, HBA 8, HBD 1, PSA 103.89, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: APRJPNPGQRAMOE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.74, ALogP 3.2, HBA 11, HBD 5, PSA 188.96, QED 0.16
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5c(F)cccc5F)n4)cc3n2)cnc1OC
InChIKey: AKCQHIAEXALXRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin) measured after 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 42.04 nM (pChEMBL 7.380000114440918)
Descriptors: MW 517.5, ALogP 4.16, HBA 9, HBD 2, PSA 115.56, QED 0.32
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)c12
InChIKey: APPRVPLQWUIXSC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of human tau protein aggregation incubated for 1.5 hrs by TMB substrate based ELISA
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 444.13, ALogP 5.4, HBA 3, HBD 2, PSA 67.59, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: IUQWLTSZFLUELP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 547.04, ALogP 4.98, HBA 7, HBD 2, PSA 113.1, QED 0.29
Compound (SMILES): CN1CCC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: FHJHJYBFXRHWSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 296.37, ALogP 3.67, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: QSSIMBOFXQKHMK-FQEVSTJZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 447.54, ALogP 1.76, HBA 8, HBD 2, PSA 95.51, QED 0.61
Compound (SMILES): COc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NVLLVQNRIGNKPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) preincubated for 60 mins followed by ATP addition and measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: AJQRHWLPZZZHOF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 695.78, ALogP 4.31, HBA 11, HBD 5, PSA 194.95, QED 0.09
Compound (SMILES): CNCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RHRDCLZTHCOWGQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 1.98, HBA 9, HBD 4, PSA 142.63, QED 0.32
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: FXRYGOYFGKDBFY-ZNBHNGSHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.64, ALogP 1.41, HBA 6, HBD 6, PSA 145.58, QED 0.17
Compound (SMILES): FC1(F)CCNC[C@H]1CNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: WHVKZJNMFJXSSJ-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 440.5, ALogP 3.19, HBA 7, HBD 2, PSA 75.2, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: XFSGWODALIPICT-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 483.6, ALogP 1.17, HBA 9, HBD 2, PSA 112.58, QED 0.53
Compound (SMILES): c1ccc(-n2c(O[C@H]3CN4CCC3CC4)nc3ccccc32)cc1
InChIKey: XUENORREMLOMPD-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 319.41, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): COC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nnc(C)c4cc3OC[C@H]2C1
InChIKey: ICRRXLRPEKVVDT-UKRRQHHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.51, ALogP 4.84, HBA 7, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: AZQWAFBHDUNJHM-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 397.47, ALogP 5.75, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(F)c(F)c3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: CGBKQGQXEFGPDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 513.64, ALogP 4.22, HBA 8, HBD 2, PSA 82.34, QED 0.47
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCNCC5)n4c3)ccc2o1
InChIKey: JRCHUTVTNGXBPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: PI 3-Kinase HTRF Assay: Briefly, the assay is a time resolved FRET assay that indirectly measures PIP3 product formed by the activity of a PI3-K. The kinase reaction is performed in a microtitre plate (e.g., a 384 well microtitre plate). The total reaction volume is approximately 20 ul per well. In the first step, each well receives 2 ul of test compound in 20% dimethylsulphoxide resulting in a 2% DMSO final concentration. Next, approximately 14.5 ul of a kinase/PIP2 mixture (diluted in 1x reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 uM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1x reaction buffer) is added per well for a final concentration of 10 uM ATP. The plate is sealed and incubated for 1 hour at room temperature. The reaction is stopped by adding 5 ul of Stop Solution per well and then 5 ul of Detection Mix is added per well. The plate is sealed, incubated for 1 hour at room temperature, and then read on an appropriate plate reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 1.77, HBA 7, HBD 2, PSA 101.69, QED 0.56
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)NCc2cccc3ccccc23)cc1
InChIKey: HFOFQECKBPXDDI-SANMLTNESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.65, ALogP 4.01, HBA 4, HBD 5, PSA 111.36, QED 0.19
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CC#CCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: SZTDSULVNSEKLP-WBIOMSNFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA/glycine-activated rat GluN1/Glu2B expressed in xenopus laevis oocytes at -75 mV holding potential by voltage clamp method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 502.7, ALogP 4.56, HBA 5, HBD 2, PSA 53.96, QED 0.47
Compound (SMILES): CC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: MQKYKBUIIVGNTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 400.38, ALogP 2.5, HBA 7, HBD 1, PSA 80.4, QED 0.79
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12
InChIKey: ANVGIDSNUGKCAI-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: PI 3-Kinase HTRF Assay: Briefly, the assay is a time resolved FRET assay that indirectly measures PIP3 product formed by the activity of a PI3-K. The kinase reaction is performed in a microtitre plate (e.g., a 384 well microtitre plate). The total reaction volume is approximately 20 ul per well. In the first step, each well receives 2 ul of test compound in 20% dimethylsulphoxide resulting in a 2% DMSO final concentration. Next, approximately 14.5 ul of a kinase/PIP2 mixture (diluted in 1x reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 uM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1x reaction buffer) is added per well for a final concentration of 10 uM ATP. The plate is sealed and incubated for 1 hour at room temperature. The reaction is stopped by adding 5 ul of Stop Solution per well and then 5 ul of Detection Mix is added per well. The plate is sealed, incubated for 1 hour at room temperature, and then read on an appropriate plate reader.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 1.81, HBA 7, HBD 2, PSA 132.75, QED 0.55
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: IJIDAWKRSBZDFA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 667.77, ALogP 4.93, HBA 10, HBD 5, PSA 185.72, QED 0.09
Compound (SMILES): CCC(Oc1cccc(F)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CMKAPQVRIZCIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 8684 nM (pChEMBL 5.059999942779541)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4cccc(F)c4F)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIKey: WYVDFOFDVCFARJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 539.68, ALogP 4.75, HBA 8, HBD 2, PSA 82.34, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCl)cs1
InChIKey: HCYKAKLBUXPOIM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant caspase-3 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 292.79, ALogP 3.25, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: DEIZJPMLDLKNGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 578.71, ALogP 5.19, HBA 6, HBD 3, PSA 103.53, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C)C(C)C
InChIKey: OOGHGBCRVSBUHH-GOYXDOSHSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of recombinant cp-caspase-2 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 543.57, ALogP -2.09, HBA 8, HBD 7, PSA 237.17, QED 0.1
Compound (SMILES): CC(Oc1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: HEUMICXHYHSARI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): CCC(Oc1cccc(Cl)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KKKVUEKZGIPXTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 4338 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BLXKYRWQAZXZPM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 99.2 nM (pChEMBL 7)
Descriptors: MW 708.82, ALogP 4.37, HBA 11, HBD 5, PSA 188.96, QED 0.1
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: IJRUGZIZSARHLR-ACDBMABISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.44, ALogP 4.59, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1/C(N)=N/O
InChIKey: OWHMMNCEQSPPJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 using CHKtide as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 346.19, ALogP 2.56, HBA 5, HBD 2, PSA 88.8, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: NJIAKNWTIVDSDA-FQEVSTJZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 5501 nM (pChEMBL 5.260000228881836)
Descriptors: MW 482.61, ALogP 2.23, HBA 8, HBD 2, PSA 109.34, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(Nc4ccccc4N(C)S(C)(=O)=O)c4cc[nH]c4n3)cc2F)CC1
InChIKey: IGBZJJZEZHTAIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human PC-9 cells harboring Del19/T790M/C797S mutant incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 538.65, ALogP 4.12, HBA 8, HBD 3, PSA 109.49, QED 0.31
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: XJCJWWVZSBIFHP-WHMXIXPISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 1.55, HBA 6, HBD 4, PSA 130.75, QED 0.38
Compound (SMILES): CN1C(=O)CN(C(=O)CCl)c2ccc(Br)cc21
InChIKey: GCGLJIKWBLMOBK-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of recombinant cp-caspase-2 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 317.57, ALogP 2, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C/C=C/CNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: MQXBZGXYQPDNAD-UDEYFRBPSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA/glycine-activated rat GluN1/Glu2B expressed in xenopus laevis oocytes at -75 mV holding potential by voltage clamp method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 504.72, ALogP 5.12, HBA 5, HBD 2, PSA 53.96, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BHGPKRWQJNEAQH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 722.85, ALogP 4.76, HBA 11, HBD 5, PSA 188.96, QED 0.09
Compound (SMILES): CCN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccccc5N(C)S(C)(=O)=O)c5cc[nH]c5n4)cc3F)CC2)CC1
InChIKey: BGFCKDYZUCXPDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human PC-9 cells harboring Del19/T790M/C797S mutant incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 621.79, ALogP 4.59, HBA 9, HBD 3, PSA 112.73, QED 0.25
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1nc3ccccc3n1-c1ccccc1)C2
InChIKey: PULJCGFLKSMODH-BCDXTJNWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.44, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VMGOMDAPKWBZMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 29570 nM (pChEMBL 4.53000020980835)
Descriptors: MW 400.38, ALogP 2.5, HBA 7, HBD 1, PSA 80.4, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3[nH]nc(N)c23)cc1OC
InChIKey: CFUZORHXMOWNMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of human tau protein aggregation incubated for 1.5 hrs by TMB substrate based ELISA
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 425.29, ALogP 4.65, HBA 5, HBD 2, PSA 86.05, QED 0.5
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: YTOYOHIYOYUJEA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 334.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 540.58, ALogP 3.86, HBA 9, HBD 4, PSA 156.62, QED 0.26
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)[C@@H](C)CC)cc1
InChIKey: SVFSPNJSSFAYEA-HIGLYJDASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 610.8, ALogP 1.94, HBA 7, HBD 7, PSA 174.68, QED 0.1
Compound (SMILES): Cc1ncccc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C
InChIKey: VVANCVZZUFEJDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 min followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 466.54, ALogP 3.4, HBA 7, HBD 3, PSA 141.23, QED 0.43
Compound (SMILES): CC(Oc1cccc(Cl)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: FHYXSLBVXNQUAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 9743 nM (pChEMBL 5.010000228881836)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RDPNVZVVFNCXJA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 134.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 595.66, ALogP 3.69, HBA 10, HBD 4, PSA 159.86, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCc1ccc(C(=O)NO)cc1.Cl
InChIKey: RMTDAVLTDMBUDH-CCXMUWKTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 456.54, ALogP 0.88, HBA 6, HBD 6, PSA 153.78, QED 0.22
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccc(F)c(F)c4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: GHZNGWUQJVHMBC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 117.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 576.56, ALogP 4.14, HBA 9, HBD 4, PSA 156.62, QED 0.24
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: WDJKKUZGROJNGQ-QFIPXVFZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 467.61, ALogP 3.8, HBA 4, HBD 5, PSA 111.36, QED 0.26
Compound (SMILES): CCC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CHSQMFLFLYXMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 414.41, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1cccnn1
InChIKey: ONRXHVJHFORDDI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R1P5
Assay: Inhibition of mouse KCNK13 transfected in HEK293 cells assessed as reduction in thallium influx incubated for 15 mins in dark by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccn3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: NKDOPEFRNJXAOV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 478.65, ALogP 3.34, HBA 9, HBD 2, PSA 95.23, QED 0.51
Compound (SMILES): CN(C)C1CCN(C(=O)c2cnc3ccc(-c4ccc5oc(N)nc5c4)cn23)CC1
InChIKey: KNWWEXOSAULKHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: PI 3-Kinase HTRF Assay: Briefly, the assay is a time resolved FRET assay that indirectly measures PIP3 product formed by the activity of a PI3-K. The kinase reaction is performed in a microtitre plate (e.g., a 384 well microtitre plate). The total reaction volume is approximately 20 ul per well. In the first step, each well receives 2 ul of test compound in 20% dimethylsulphoxide resulting in a 2% DMSO final concentration. Next, approximately 14.5 ul of a kinase/PIP2 mixture (diluted in 1x reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 uM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1x reaction buffer) is added per well for a final concentration of 10 uM ATP. The plate is sealed and incubated for 1 hour at room temperature. The reaction is stopped by adding 5 ul of Stop Solution per well and then 5 ul of Detection Mix is added per well. The plate is sealed, incubated for 1 hour at room temperature, and then read on an appropriate plate reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 2.89, HBA 7, HBD 1, PSA 92.9, QED 0.56
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Oc1ccnc(/C=C/CN(C)C)c1
InChIKey: XALBFMNZSNKUKP-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 50 mins in presence of 1000 uM of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 479.94, ALogP 5.94, HBA 7, HBD 1, PSA 72.4, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(O)c3)ccn2)cc1
InChIKey: KZSUQTFUAGZIRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) expressed in HEK293 cells assessed as target engagement incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 535.67, ALogP 4.86, HBA 8, HBD 3, PSA 118.37, QED 0.25
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(C#CC5CCNC5)cnc43)cc2OC)cn1
InChIKey: KXNBFQQSVWHOOC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: In Vitro Studies: All assay reaction conditions for IC50 determinations were within the linear range with respect to time and enzyme concentration. In a 384 well polypropylene plate, c-FMS (0.14 nM, Carna 08-155) was pre-incubated in a 100 mM Hepes-NaOH pH 7.5 buffer containing 0.01% Triton X-100, 10 mM MgCl2, 0.1% BSA, 1 mM DTT, 10 μM sodium orthovanadate and 10 μM beta-glycerophosphate and compound with a concentration of 2.5% DMSO for 15 minutes at room temperature. The reaction was initiated with an equal volume of peptide substrate (Caliper Life Sciences catalog no. 760430) and ATP in the aforementioned buffer. The final concentrations in the reaction were 70 pM c-FMS, 1.5 μM peptide substrate and 500 μM ATP (ATP Km). The reaction was incubated at room temperature for 120 minutes and terminated with a buffer containing excess EDTA (100 mM Hepes-NaOH pH 7.5, 0.02% Brij, 0.1% CR-3, 0.36% DMSO and 100 mM EDTA). The plate was run for one cycle on a LabChip 3000 (Caliper Life Sciences, Hopkinton, Mass.) in an off-chip mobility shift type assay with an upstream voltage of −2250 volts, a downstream voltage of −500 volts and a vacuum pressure of −1.6 psi.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.55, ALogP 3.43, HBA 8, HBD 1, PSA 83.32, QED 0.42
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: USIILAWARKIXKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 16150 nM (pChEMBL 4.789999961853027)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12)C(N)=O
InChIKey: BSQLZYLYNZVTMY-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 364.37, ALogP 1.33, HBA 7, HBD 3, PSA 141.54, QED 0.5
Compound (SMILES): CCC(Oc1cccc(F)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SEMWFTYLEKHOQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 364.4, ALogP 2.01, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccncc2)nc(N2CCN(C)CC2)n1
InChIKey: APQZNYUJNUPOMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 5141 nM (pChEMBL 5.289999961853027)
Descriptors: MW 502.45, ALogP 5.38, HBA 8, HBD 1, PSA 79.3, QED 0.42
Compound (SMILES): c1cnc2c(NCC3CNCCS3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: GIJURJWFWCGLHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 422.56, ALogP 2.65, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): CCC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YDDRYYASSGIIFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 18120 nM (pChEMBL 4.739999771118164)
Descriptors: MW 464.41, ALogP 3.77, HBA 7, HBD 1, PSA 80.4, QED 0.68
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(N5C[C@@H]6OCCO[C@@H]6C5)nc4c3)ccc2o1
InChIKey: SPYYQFSRIJDCSR-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.42, ALogP 2.62, HBA 8, HBD 1, PSA 99.53, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FAPLEVQVYVMRCW-STXQHDJLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 531.66, ALogP 2.6, HBA 6, HBD 6, PSA 159.57, QED 0.2
Compound (SMILES): CN1[C@@H]2C[C@@H]3C[C@H]1C(O3)C2OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: HIPHRNLAXGCCFD-HQPWOFCDSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.57, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIKey: CYUDBMRFRZUOTH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 556.13, ALogP 5.27, HBA 8, HBD 2, PSA 82.34, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4cnn(CCN5CCOCC5)c4)c3c2)cnc1Cl)c1ccccc1
InChIKey: DHYKCYPTCMJMTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.07, ALogP 4.27, HBA 8, HBD 2, PSA 118.03, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: IOGULZVZXCDUKD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 709.81, ALogP 4.7, HBA 11, HBD 5, PSA 194.95, QED 0.08
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2[nH]c(=O)n3C(C)C)cc1
InChIKey: PNROCVKVRSRTPH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of his-tagged recombinant human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 416.48, ALogP 1.11, HBA 9, HBD 4, PSA 128.53, QED 0.39
Compound (SMILES): Cc1nn2c(-c3ccccc3)ccnc2c1/C(N)=N/O
InChIKey: BUWKEFCPLBPYPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant CHK1 using CHKtide as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 267.29, ALogP 1.8, HBA 5, HBD 2, PSA 88.8, QED 0.32
Compound (SMILES): Nc1ccccc1NC(=O)CCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BJOTWYIONLTUSR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 680.77, ALogP 3.59, HBA 11, HBD 5, PSA 188.96, QED 0.12
Compound (SMILES): Clc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: XEJOYWXISYDXMO-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in VEGF-induced HEK293 cells preincubated with compound for 60 mins followed by VEGF-induction and measured after 8 mins
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 440.94, ALogP 2.58, HBA 8, HBD 2, PSA 84.43, QED 0.63
Compound (SMILES): Nc1c(NC(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)ccc(F)c1F
InChIKey: JDTZHUZPXHQHDW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 1410.7 nM (pChEMBL 5.849999904632568)
Descriptors: MW 631.64, ALogP 3.97, HBA 10, HBD 4, PSA 159.86, QED 0.22
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
InChIKey: GONUDELWGXHOFD-OEQHGMQKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.68, ALogP 1.55, HBA 6, HBD 6, PSA 145.58, QED 0.14
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: IGMNWVAHYACLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: GUZVWUNPFOZNRE-FWOASIKKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 594.76, ALogP 1.4, HBA 7, HBD 6, PSA 165.89, QED 0.13
Compound (SMILES): CCC(Oc1cccc(Cl)c1Cl)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: ONPULWXCGHHFCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2673 nM (pChEMBL 5.570000171661377)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): CCC(Oc1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: WYUFNZWNEWDSLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85