lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2c(C)nn3c(-c4ccccc4)ccnc23)no1
InChIKey: FYTKRHWUZSNWFH-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.31, ALogP 3.06, HBA 6, HBD 0, PSA 69.11, QED 0.57
Compound (SMILES): CN1CCCC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: ZDYWHUBLLDNCHL-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: CPQXTCRENIMNFB-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 464.55, ALogP 2.96, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: URWLZYRKQMJGBE-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 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.59, ALogP 1.31, HBA 9, HBD 2, PSA 112.58, QED 0.52
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccncc2)nc(N2CCN(C)CC2)n1
InChIKey: CYTWSFCTEHSEGC-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 = 12570 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.4, ALogP 4.6, HBA 8, HBD 1, PSA 79.3, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(Cc6ccc(O)cc6)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: BJINZMVRKXXYRP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells assessed as inhibition constant
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 652.76, ALogP 6, HBA 7, HBD 4, PSA 136.11, QED 0.14
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(CC(C)C)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: HTZVOIADAWWXBT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells assessed as inhibition constant
Measurement: Ki = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 602.74, ALogP 5.91, HBA 6, HBD 3, PSA 115.88, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(CC(C)C)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: CNDUFZZEFPZYCZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to N-terminal His6-tagged TEV protease fused wild-type AKT1 (2 to 446 residues) (unknown origin) expressed in Sf9 cells assessed as inhibition constant
Measurement: Ki = 1432 nM (pChEMBL 5.840000152587891)
Descriptors: MW 602.74, ALogP 5.91, HBA 6, HBD 3, PSA 115.88, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): O=C(c1nnc(NC2CCCC2)c2cc(Cl)c(Cl)cc12)N1CCC(O)CC1
InChIKey: NGGSLWXNDXYNJL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human Adenosine receptor A2a assessed as inhibition constant
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.32, ALogP 3.89, HBA 5, HBD 2, PSA 78.35, QED 0.8
Compound (SMILES): Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UXCAKZGNKOZXBM-HAQNSBGRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.88, ALogP 4.47, HBA 5, HBD 3, PSA 109.3, QED 0.46
Compound (SMILES): COc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)cc(C(N)=O)nc2c1
InChIKey: KWLIZVFJACMHTN-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 508.46, ALogP 4.04, HBA 7, HBD 2, PSA 135.92, QED 0.4
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 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 = 16 nM (pChEMBL 7.800000190734863)
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)nc3ncccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: UDVIHXUPGVVFTI-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 = 1000 nM (pChEMBL 6)
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 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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 499.47, ALogP 4.86, HBA 5, HBD 2, PSA 102.9, QED 0.37
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: ABDPBSXQLBJPTL-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of PARP12 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 562.47, ALogP 2.3, HBA 8, HBD 1, PSA 103.89, QED 0.42
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha in human SK-OV-3 cells incubated for 2 hrs by Western blot analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self mediated Amyloid beta (1 to 42) (unknown origin) aggregation measured every 5 mins by ThT fluorescence based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.13, ALogP 5.4, HBA 3, HBD 2, PSA 67.59, QED 0.44
Compound (SMILES): CN1CCC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: FHJHJYBFXRHWSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
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 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 = 20 nM (pChEMBL 7.699999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 319.41, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: AZQWAFBHDUNJHM-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma 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: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition Assay of PI3K: An exemplary system is PI 3-Kinase (human) HTRF Assay from Upstate. The assay can be carried out according to the procedures suggested by the manufacturer. 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 1× reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 μM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1× reaction buffer) is added per well for a final concentration of 10 μM 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 < 100 nM (pChEMBL 7)
Descriptors: MW 362.39, ALogP 1.77, HBA 7, HBD 2, PSA 101.69, QED 0.56
Compound (SMILES): CC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: MQKYKBUIIVGNTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition Assay of PI3K: An exemplary system is PI 3-Kinase (human) HTRF Assay from Upstate. The assay can be carried out according to the procedures suggested by the manufacturer. 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 1× reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 μM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1× reaction buffer) is added per well for a final concentration of 10 μM 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 < 1000 nM (pChEMBL 6)
Descriptors: MW 390.4, ALogP 1.81, HBA 7, HBD 2, PSA 132.75, QED 0.55
Compound (SMILES): CCC(Oc1cccc(F)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CMKAPQVRIZCIMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 3356 nM (pChEMBL 5.46999979019165)
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: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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-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 = 4897.79 nM (pChEMBL 5.309999942779541)
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 Y641C 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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.71, ALogP 5.19, HBA 6, HBD 3, PSA 103.53, QED 0.24
Compound (SMILES): CC(Oc1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: HEUMICXHYHSARI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by ELISA analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 A-431 cells harboring wild type EGFR incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 1325 nM (pChEMBL 5.880000114440918)
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 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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 455.56, ALogP 1.55, HBA 6, HBD 4, PSA 130.75, QED 0.38
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 A-431 cells harboring wild type EGFR incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
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: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self mediated Amyloid beta (1 to 42) (unknown origin) aggregation measured every 5 mins by ThT fluorescence based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 425.29, ALogP 4.65, HBA 5, HBD 2, PSA 86.05, QED 0.5
Compound (SMILES): Cc1ncccc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C
InChIKey: VVANCVZZUFEJDW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 min followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 456.54, ALogP 0.88, HBA 6, HBD 6, PSA 153.78, QED 0.22
Compound (SMILES): CCC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CHSQMFLFLYXMGA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome-mediated IL-1beta release in LPS-primed neonatal C57BL/6 P1-4 mouse microglia pretreated for 30 mins followed by media removal and compound re-addition with K+-free buffer measured after 2 hrs by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition Assay of PI3K: An exemplary system is PI 3-Kinase (human) HTRF Assay from Upstate. The assay can be carried out according to the procedures suggested by the manufacturer. 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 1× reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 μM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1× reaction buffer) is added per well for a final concentration of 10 μM 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 < 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 2.89, HBA 7, HBD 1, PSA 92.9, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(O)c3)ccn2)cc1
InChIKey: KZSUQTFUAGZIRM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using vivid EOMCC as substrate
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 535.67, ALogP 4.86, HBA 8, HBD 3, PSA 118.37, QED 0.25
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: USIILAWARKIXKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): CCC(Oc1cccc(F)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SEMWFTYLEKHOQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1305 nM (pChEMBL 5.880000114440918)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 2079 nM (pChEMBL 5.679999828338623)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by lance ultra assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.42, ALogP 2.62, HBA 8, HBD 1, PSA 99.53, QED 0.56
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 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: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 556.13, ALogP 5.27, HBA 8, HBD 2, PSA 82.34, QED 0.39
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2[nH]c(=O)n3C(C)C)cc1
InChIKey: PNROCVKVRSRTPH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of his-tagged recombinant human PDE5A catalytic domain (E535 to Q860 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by ELISA analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 267.29, ALogP 1.8, HBA 5, HBD 2, PSA 88.8, QED 0.32
Compound (SMILES): Clc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: XEJOYWXISYDXMO-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 = 20450 nM (pChEMBL 4.690000057220459)
Descriptors: MW 440.94, ALogP 2.58, HBA 8, HBD 2, PSA 84.43, QED 0.63
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: IGMNWVAHYACLEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): CCC(Oc1cccc(Cl)c1Cl)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: ONPULWXCGHHFCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): Cc1nc(-c2c(C)nn3c(-c4ccccc4)ccnc23)no1
InChIKey: FYTKRHWUZSNWFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by ELISA analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 291.31, ALogP 3.06, HBA 6, HBD 0, PSA 69.11, QED 0.57
Compound (SMILES): CN1CCCC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: ZDYWHUBLLDNCHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 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 310.4, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: URWLZYRKQMJGBE-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 4 hrs by patch clamp asssay
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 501.59, ALogP 1.31, HBA 9, HBD 2, PSA 112.58, QED 0.52
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccncc2)nc(N2CCN(C)CC2)n1
InChIKey: CYTWSFCTEHSEGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 474.4, ALogP 4.6, HBA 8, HBD 1, PSA 79.3, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(CC(C)C)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: CNDUFZZEFPZYCZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Binding affinity to N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells assessed as inhibition constant
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 602.74, ALogP 5.91, HBA 6, HBD 3, PSA 115.88, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): O=C(c1nnc(NC2CCCC2)c2cc(Cl)c(Cl)cc12)N1CCC(O)CC1
InChIKey: NGGSLWXNDXYNJL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human Adenosine receptor A3 assessed as inhibition constant
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 409.32, ALogP 3.89, HBA 5, HBD 2, PSA 78.35, QED 0.8
Compound (SMILES): Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UXCAKZGNKOZXBM-HAQNSBGRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.88, ALogP 4.47, HBA 5, HBD 3, PSA 109.3, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: ABDPBSXQLBJPTL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 477.66, ALogP 3.94, HBA 8, HBD 2, PSA 82.34, QED 0.51
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 PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (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): 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 in human 786-0 cells incubated for 2 hrs by Western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.5, ALogP 4.16, HBA 9, HBD 2, PSA 115.56, 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys (tri-fluoroacetyl)-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 497.64, ALogP 1.41, HBA 6, HBD 6, PSA 145.58, QED 0.17
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(F)c(F)c3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: CGBKQGQXEFGPDM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition Assay of PI3K: An exemplary system is PI 3-Kinase (human) HTRF Assay from Upstate. The assay can be carried out according to the procedures suggested by the manufacturer. 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 1× reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 μM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1× reaction buffer) is added per well for a final concentration of 10 μM 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): NC(=O)[C@@H]1CCCN1C(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12
InChIKey: ANVGIDSNUGKCAI-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition Assay of PI3K: An exemplary system is PI 3-Kinase (human) HTRF Assay from Upstate. The assay can be carried out according to the procedures suggested by the manufacturer. 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 1× reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 μM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1× reaction buffer) is added per well for a final concentration of 10 μM 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): OCCN1CCC(C2CCN(c3nc(NCc4cccc(F)c4F)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIKey: WYVDFOFDVCFARJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 539.68, ALogP 4.75, HBA 8, HBD 2, PSA 82.34, QED 0.43
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 Y641N 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): Cc1ncccc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C
InChIKey: VVANCVZZUFEJDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 min followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 466.54, ALogP 3.4, HBA 7, HBD 3, PSA 141.23, QED 0.43
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys (tri-fluoroacetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 456.54, ALogP 0.88, HBA 6, HBD 6, PSA 153.78, QED 0.22
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccn3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: NKDOPEFRNJXAOV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 478.65, ALogP 3.34, HBA 9, HBD 2, PSA 95.23, QED 0.51