lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2[C@H]1c1ccc(O)cc1
InChIKey: CUJBWMXEYXZZJN-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using GSK-3 as substrate incubated for 1 hrs in presence of ATP by kinase-glo luminescent kinase Assay
Measurement: IC50 = 2304 nM (pChEMBL 5.639999866485596)
Descriptors: MW 348.34, ALogP 3.14, HBA 5, HBD 3, PSA 107.95, QED 0.66
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccc(Br)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: GFYZISMKRAYRDJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 584.88, ALogP 6.2, HBA 4, HBD 2, PSA 95.58, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccc2[nH]ccc2c1
InChIKey: HIYSKCDSAJFTIX-FPYGCLRLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 280.3, ALogP 3.96, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cn1nccc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: IZFGSXBSXLSKDM-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 516.65, ALogP 5.41, HBA 6, HBD 1, PSA 71.86, QED 0.32
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1
InChIKey: YHZCEFCQEDUYKF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 288.37, ALogP 2.7, HBA 4, HBD 1, PSA 62.82, QED 0.5
Compound (SMILES): CNCCNC1CCN(c2ncc3cc2C(=O)N([C@H]2CC[C@@H](N)CC2)CCCCCN2/C(=N/S3(=O)=O)Sc3c(Cl)ccc(O)c32)CC1.Cl.Cl.Cl
InChIKey: FIHZCSXPJLHYJG-IWXYSRKASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 705.35, ALogP 3.77, HBA 11, HBD 4, PSA 156.49, QED 0.32
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccc(Cl)nc3)cc12
InChIKey: NVEYUVLJXBZRIH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.97, ALogP 4.01, HBA 5, HBD 4, PSA 116.34, QED 0.15
Compound (SMILES): O=c1cccccc1OCc1ccc(Br)cc1
InChIKey: POXJHAUAWJWGDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 291.14, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.87
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCC(=O)Nc2ccccc2N)OC1=O
InChIKey: QECLOIUZLJFLMY-XNRLFCJISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 598.75, ALogP 3.03, HBA 10, HBD 4, PSA 164.87, QED 0.22
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: UBWFHXFIEWGHQT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.34, ALogP 3.25, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(OCCCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: KGSCYTPWMLGYQJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 468.56, ALogP 5.5, HBA 6, HBD 3, PSA 113.3, QED 0.13
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: YLPIRJDJFXGDEG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 493.39, ALogP 7.13, HBA 4, HBD 1, PSA 64.36, QED 0.3
Compound (SMILES): COC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: VJCHVGUKJZAFGF-OPBZHIKISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 484.64, ALogP 4.98, HBA 5, HBD 2, PSA 85.89, QED 0.53
Compound (SMILES): Cc1ncccc1-c1cc(-c2ccc(F)cc2F)cc2c1CNC2=O
InChIKey: JWGCECYPXXXZKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGlu2R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 336.34, ALogP 4.25, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(N5CCC(F)(F)CC5)ccn4)nn3)s2)cc1
InChIKey: HLSBQNKYFKVCCO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 559.62, ALogP 3.35, HBA 10, HBD 1, PSA 122.97, QED 0.37
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: JAOVPGPHDSXQAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 564.67, ALogP 2.22, HBA 11, HBD 2, PSA 138.48, QED 0.31
Compound (SMILES): CCCCCCCCCCOc1cc(/C=C/C(=O)O)ccc1O
InChIKey: PHWBXICOWIYPAW-ACCUITESSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at RXRgamma (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.43, ALogP 5.01, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): Cc1csc(NC(=O)c2cc(OC3CC(C#N)C3)c3sccc3n2)n1
InChIKey: SETKIDYFOBGGST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 370.46, ALogP 3.99, HBA 7, HBD 1, PSA 87.9, QED 0.75
Compound (SMILES): Cc1ccoc1C(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1)CN2c1ccccc1
InChIKey: SUIGNJSOEPYJII-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 927.5 nM (pChEMBL 6.03000020980835)
Descriptors: MW 488.54, ALogP 3.19, HBA 6, HBD 2, PSA 106.33, QED 0.42
Compound (SMILES): COc1ccc(/C=C/c2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1
InChIKey: XZTVJQQKHVIRSP-RMKNXTFCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.36, ALogP 3.12, HBA 5, HBD 1, PSA 73.44, QED 0.77
Compound (SMILES): CC1(C)CN(c2cc(N3CCC4(CCCC(=O)N4c4ccc(Cl)c(F)c4)CC3)ncn2)C1
InChIKey: BZKBEABOPVGHFX-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human PBMC cells assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated for 15 mins followed by calcium ionophore stimulation and measured after 2 hrs by FRET analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.98, ALogP 4.67, HBA 5, HBD 0, PSA 52.57, QED 0.67
Compound (SMILES): Nc1c2c(nc3ccc(-c4cncnc4)cc13)CCCC2
InChIKey: CKEJHWBBCCURNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 276.34, ALogP 3.15, HBA 4, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nnc(-c2cccs2)s1
InChIKey: ANGGYLLFHFVGPK-KGLIPLIRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF-Ni assessed as enzyme activity incubated for 30 min by fluorescamine method
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 408.55, ALogP 3.58, HBA 7, HBD 1, PSA 86.63, QED 0.39
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNCCCOC)ccc3OC)c12
InChIKey: FFWOYVOYVTZCBB-QFIPXVFZSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 520.68, ALogP 4.31, HBA 9, HBD 4, PSA 119.48, QED 0.17
Compound (SMILES): Fc1ccc(Cc2nnc(SCc3ccccc3)n2CCc2c[nH]cn2)cc1
InChIKey: QLVBQFLXIJILHV-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 242.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.49, ALogP 4.27, HBA 5, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: QKJLXHNKHNDHAP-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 512.55, ALogP 4.35, HBA 9, HBD 2, PSA 123.3, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cc(Br)ccc3O)c3ccc(Br)cc32)cc1
InChIKey: LTTUZELADGWFLZ-SLMZUGIISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]-cyclopamine from SMO receptor (unknown origin) expressed in HEK293T cell membranes measured after 4 hrs by liquid scintillation spectrometry.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.24, ALogP 4.35, HBA 5, HBD 3, PSA 111.1, QED 0.39
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCC(C)CC3)n2)C1
InChIKey: YORKMGQSIAFLDS-XTEPFMGCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 618.74, ALogP 2.04, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): O=C(NC1CC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: YRBHFRIIDKCSQN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 439.91, ALogP 5.16, HBA 3, HBD 3, PSA 69.56, QED 0.48
Compound (SMILES): O[C@H]1CC[C@H](n2cc(-c3ccc(CN4CCOCC4)cc3)c3cnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc32)CC1
InChIKey: AGCGLXKTSZKOOZ-SOAUALDESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 619.61, ALogP 7.19, HBA 7, HBD 2, PSA 75.44, QED 0.22
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1cccnc1
InChIKey: FSNQDIIIZQBTDN-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 662.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 554.61, ALogP 3.75, HBA 10, HBD 1, PSA 128.66, QED 0.34
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCC(=O)NO
InChIKey: VVQUZSHZGZOQRU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant GST-tagged human HDAC6 extracted from Sf9 insect cells using fluorogenic substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.5, ALogP 4.11, HBA 5, HBD 3, PSA 83.48, QED 0.28
Compound (SMILES): C=CC(=O)N1CCc2c(nc(N3CCOCC3)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: MZMOONREFNYRMR-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 164.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 500.99, ALogP 1.53, HBA 10, HBD 1, PSA 108.84, QED 0.59
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIKey: YUPLWIRVNVZRHU-MSOLQXFVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): Cc1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: IDWHIMKSZHQEEK-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.4, ALogP 2.68, HBA 4, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: WGPYFRNJRFRJBN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 428.37, ALogP 3.94, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(OCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: VKGKRFJVERAIDJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 586.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 440.5, ALogP 4.72, HBA 6, HBD 3, PSA 113.3, QED 0.17
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCCO)nc2N1C(C)C
InChIKey: PLXMVBXICMVYPF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.64, ALogP 2.7, HBA 9, HBD 2, PSA 97.3, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(N5CCC(F)(F)CC5)ccn4)nn3)cs2)cc1
InChIKey: RRQLANZVAOWNGH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 102.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 559.62, ALogP 3.35, HBA 10, HBD 1, PSA 122.97, QED 0.37
Compound (SMILES): NC(=O)c1cc(OCc2ccc(-c3ccncc3)cc2)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIKey: RBRPQBJCDQABSB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using para-nitrophenol phosphate substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 569.32, ALogP 5.63, HBA 5, HBD 3, PSA 122.74, QED 0.25
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3COCCO3)n2)cc1
InChIKey: PVEAJYWHLXMMDW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 357.45, ALogP 3.32, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cccc(Cl)c4)c3)nn2)cc1
InChIKey: BPWOHNDVJVEQAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 2477 nM (pChEMBL 5.610000133514404)
Descriptors: MW 453.91, ALogP 3.49, HBA 6, HBD 2, PSA 119.97, QED 0.48
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: JWWFFXVZAYJBNW-VDYROPKHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 759.11, ALogP 4.25, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): O=C([S-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: ORPCBOZCCAFBDH-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 312.22, ALogP 4.74, HBA 2, HBD 2, PSA 29.1, QED 0.8
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3F)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: GCEBODNQXOMAIF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.53, ALogP 3.56, HBA 9, HBD 1, PSA 92.11, QED 0.46
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: YKJOEDZUUQGITM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.97, ALogP 5.58, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): COc1nn(C)cc1Nc1ncc2c(C)cc(=O)n(C3CCCC3)c2n1
InChIKey: CAFCEVVQEVDSSP-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 2.7, HBA 8, HBD 1, PSA 86.86, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc6cn[nH]c6c5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: WMAFEKRDPQZATM-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 571.61, ALogP 3.96, HBA 9, HBD 2, PSA 131.28, QED 0.27
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccnc4Cl)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: HUNMSOUQNGRQCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.31, ALogP 5, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): CCNNC(=O)c1cc(F)c(Cn2c3ccccc3c3ccccc32)cc1F
InChIKey: SKTUJHKCFFCXLH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.41, ALogP 4.38, HBA 3, HBD 2, PSA 46.06, QED 0.51
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3scc(-c4ccc(F)c(Br)c4)c3c2=O)C1
InChIKey: RUAAQIWSIORIRJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 454.3, ALogP 3.6, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CC2)cc1
InChIKey: GKBYVLSVIHLHJY-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 470.98, ALogP 4.41, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): Cn1ncc2ccc(Cc3cccc(OC4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)cc21
InChIKey: CBTPFEPJOQKYJU-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 572.69, ALogP 4.5, HBA 10, HBD 1, PSA 107.53, QED 0.28
Compound (SMILES): NC(=O)COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: AKLIQIUVXGTLRU-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.54, ALogP 1.06, HBA 7, HBD 4, PSA 129.81, QED 0.42
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN([C@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@@H]1O)C2
InChIKey: KVOWVZVYTJJULW-SVBPBHIXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 516.65, ALogP 2.99, HBA 8, HBD 2, PSA 95.75, QED 0.5
Compound (SMILES): CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cncnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIKey: RFHXOPADROEFTL-VMPREFPWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.73, ALogP 3.44, HBA 8, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(C)=O)[C@@H](C)O)C(N)=O
InChIKey: NZGQPDOJEZXNGX-VDLXGUITSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) in presence of AlexaFluor 488-labeled BRC4 by fluorescence polarization competitive binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 645.76, ALogP -1.14, HBA 8, HBD 9, PSA 244.84, QED 0.1
Compound (SMILES): C[C@](O)(CS(N)(=O)=O)c1ccc(Cl)c(-c2nnn(Cc3cc(OC(F)(F)F)ccc3F)n2)c1
InChIKey: GHANKCBMNVCMFI-KRWDZBQOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO-K1 cells preincubated for 3 mins followed by incubation under ventricular condition at sinus rate at 1 Hz with -100 mV holding potential for 25 sec by automated Qpatch electrophysiological recording
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 509.87, ALogP 2.58, HBA 8, HBD 2, PSA 133.22, QED 0.47
Compound (SMILES): Cc1ccccc1/C=C/C(=O)Nc1ccc2[nH]ccc2c1
InChIKey: WMVRLHIRZSERIU-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 276.34, ALogP 4.13, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C2CCNCC2)CC1
InChIKey: XMBJXDQRLMKYGV-JCNLHEQBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.49, ALogP 4.3, HBA 7, HBD 4, PSA 91.33, QED 0.52
Compound (SMILES): O=c1cnc(-c2cc(Cl)ccc2F)cn1Cc1ccncc1
InChIKey: SETQCBKNVKADED-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human N-terminal GST-tagged TGFbetaR2 (190 to end residues) expressed in baculovirus infected Sf9 insect cells using MPB peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.74, ALogP 3.15, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: XPFFRJWZDGFTGT-LFYBBSHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 336.44, ALogP 3.49, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): O=c1cccccc1OCc1ccccc1C(F)(F)F
InChIKey: CLJSXMYYNNVWLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.64, HBA 2, HBD 0, PSA 26.3, QED 0.86
Compound (SMILES): CCN1CCC(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)CC1
InChIKey: OMYHFYBKBHLXKI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK-Blue hTLR7 cells assessed as inhibition of CL307 induced NF-kappaB activation preincubated with compound for 1 hrs followed by CL307 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.48, ALogP 3.09, HBA 6, HBD 1, PSA 76.83, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccnc4)CC3)C2=O)cc1
InChIKey: PYGBKVMUDQGWPV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 1667.3 nM (pChEMBL 5.78000020980835)
Descriptors: MW 485.54, ALogP 2.68, HBA 6, HBD 2, PSA 106.08, QED 0.43
Compound (SMILES): O=C1CN(C(=O)Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)CCN1
InChIKey: XLHLBBIWLNSNFQ-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 578.14, ALogP 2.89, HBA 4, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CCOc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: PKOWVIKPZYHSMQ-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 424.55, ALogP 2.59, HBA 6, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)oc3c2)c1
InChIKey: ATHNNHFRBNSXFT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.46, ALogP 3.29, HBA 7, HBD 0, PSA 80.29, QED 0.52
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@@H](C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZRAGAYUABZPLPT-SVMVAKDDSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 581.65, ALogP 4.17, HBA 11, HBD 1, PSA 135.02, QED 0.31
Compound (SMILES): C=CC(=O)N1CCc2c(nc(OC)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: HTYUAUPLELMKSB-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.91, ALogP 1.7, HBA 9, HBD 1, PSA 105.6, QED 0.66
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FBTADYQSLZTDBP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain membrane MAGL preincubated for 30 mins followed by TAMRA-FP addition and measured after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.85, ALogP 4.46, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc5c(c4)CC[C@H]5N4CCN(CCO)CC4)cc3)c2)cn1
InChIKey: HCSBCYBDUWUOCM-XFQWPLCWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 635.81, ALogP 4.2, HBA 9, HBD 3, PSA 121.77, QED 0.24
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(COCc2ccc(F)c(F)c2)cn1
InChIKey: DFRXRGBPBSNHGP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.36, ALogP 2.8, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.Cl
InChIKey: VTZJKFKNWRSSPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.04, ALogP 4.16, HBA 7, HBD 3, PSA 127.07, QED 0.44
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCS(=O)(=O)CC3)c(C#N)c2)ncc1-c1cccnc1
InChIKey: YVNBFMZPRBYOLU-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 577.67, ALogP 5.33, HBA 10, HBD 1, PSA 144.89, QED 0.29
Compound (SMILES): C[C@@](Oc1ccc(-c2cc3ccccc3c3ccccc23)cc1)(C(=O)O)c1ccccc1
InChIKey: UHISJHCLEDXJJL-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma transiently transfected in HepG2 cells assessed as transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.49, ALogP 7.04, HBA 2, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: UTMXKNNSIZCCTO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.44, ALogP 4.39, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C\c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-FYJGNVAPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at Gal4-fused full length human RARgamma LBD transfected in HEK293T cells co-transfected with pG5luc reporter and Renilla-luc assessed as transactivation incubated for 12 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@@H]2CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OITILHDVPLSCCZ-RUZDIDTESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 588.67, ALogP 2.45, HBA 10, HBD 3, PSA 145.28, QED 0.38
Compound (SMILES): Cc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: CBTVIJHTCBQIPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 404.43, ALogP 2.11, HBA 9, HBD 2, PSA 127.99, QED 0.52
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3ccncc3n2)n1
InChIKey: MORXINPOAUORAL-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 356.41, ALogP 2.81, HBA 7, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: OCVLWMQAYCEEJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 385.43, ALogP 4.63, HBA 4, HBD 3, PSA 88.05, QED 0.48
Compound (SMILES): CCCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: ZBCFZPLXMRZCKM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6-his/FLAG tagged full length human recombinant HDAC1 (1 to 482 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 529.69, ALogP 4.14, HBA 5, HBD 3, PSA 93.78, QED 0.22
Compound (SMILES): CC(C)Oc1ccn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: RDBXDKAXTSZQAP-RDJZCZTQSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.44, ALogP 3.3, HBA 6, HBD 2, PSA 63.48, QED 0.72
Compound (SMILES): CN(C)C1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: QIJKVSCXHKFKGC-QVYRIUEQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 660.71, ALogP 7.88, HBA 7, HBD 2, PSA 69.45, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccccc1Nc1ccnc2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIKey: YZLUBBNGMOSSOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 435.35, ALogP 4.66, HBA 4, HBD 2, PSA 85.08, QED 0.59
Compound (SMILES): Fc1cccc(F)c1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: PPCRCXQAKUDYRH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.44, ALogP 4.55, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCN1C1CCNCC1
InChIKey: HRWSAPWIBARKKK-XLKZBTFOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.09, ALogP 3.79, HBA 8, HBD 3, PSA 122.54, QED 0.49
Compound (SMILES): O=C(Nc1cnn(-c2ccccn2)c1)Nc1cccc2ccccc12
InChIKey: ISJCUSLDOQCFEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 2, PSA 71.84, QED 0.6
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccccc1
InChIKey: GAHNIRRCPXPLCL-WHIWCKBPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.66, ALogP 5.2, HBA 4, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1cnc2ccccc21
InChIKey: FAGSRMKAOASCPA-YIXXDRMTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 4.23, HBA 5, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc2c(-c3nc4ccccc4s3)c(Nc3ccccc3)nn2c1O
InChIKey: GEWPBWACSLRWAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.48, ALogP 4.63, HBA 9, HBD 2, PSA 101.64, QED 0.39
Compound (SMILES): O=c1nc2n(c3ccnc(O)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: GLSJBXCOVVPCRI-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.52, HBA 6, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)c1nccs1
InChIKey: YULXMMYEJYZEGC-HJOGWXRNSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant das TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells assessed as inhibition constant using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 650.76, ALogP 1.36, HBA 9, HBD 7, PSA 231.48, QED 0.05
Compound (SMILES): O=C1CCCc2nc(Nc3ccc(Cl)c(Cl)c3)ncc21
InChIKey: VTSPIVLFKLZIRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 308.17, ALogP 4.05, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc(N3CCOCC3)c(F)c2)s1
InChIKey: LVXGWCVAZPRMRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 322.37, ALogP 2.14, HBA 6, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCCNC(=N)N)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: IMJWOIMZLAAKJY-LMUOQGPPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 784.09, ALogP 2.11, HBA 7, HBD 9, PSA 205.38, QED 0.04