lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nc3c(c(NCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: FYGWJOPZJNDLNY-ASMAMLKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 485.63, ALogP 4.48, HBA 5, HBD 4, PSA 105.06, QED 0.25
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NS(C)(=O)=O)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: VIXDWXQVXWNJMD-JEGXQRANSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 881.14, ALogP 7.51, HBA 10, HBD 2, PSA 158.74, QED 0.12
Compound (SMILES): NCCCCc1ccc(S(N)(=O)=O)cc1
InChIKey: CNYIEBKKLBWNLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 228.32, ALogP 0.62, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): CC(C)(Cc1nc2ccccc2[nH]1)NC(=O)c1ccc(/C=C2\Oc3c(C(N)=O)cccc3C2=O)cc1
InChIKey: MOUKRFDIPPHVSV-HMAPJEAMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 480.52, ALogP 4.03, HBA 5, HBD 3, PSA 127.17, QED 0.36
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C/C(=C\OC5C=C(C)C(=O)O5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BNOWLTQHTHZMPQ-WJVGAXGESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.82, ALogP 7.87, HBA 6, HBD 0, PSA 78.9, QED 0.14
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-ZFGDHOEWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 4898 nM (pChEMBL 5.309999942779541)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): Cc1ccc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1Cl
InChIKey: PIKGXQDTYWTYDO-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.86, ALogP 1.95, HBA 6, HBD 4, PSA 121.17, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: LTRKOYXWSVITMI-OKCGBYANSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells using GPKRIA as substrate preincubated for 10 mins in presence of SAM followed by substrate addition by fluorescence assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 903.06, ALogP -4.18, HBA 18, HBD 12, PSA 398.63, QED 0.03
Compound (SMILES): CC(=O)c1cc2c(-c3ccc(N(C)C)cc3)c3c(nc2[nH]1)-c1ccccc1C3=O
InChIKey: WANWGZTZQXJMJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 381.44, ALogP 4.71, HBA 4, HBD 1, PSA 66.06, QED 0.46
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1
InChIKey: ICVYGBFSASPDMK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.73, ALogP 4.33, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)n1
InChIKey: UOQCFTKTVCSBCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.56, ALogP 4.83, HBA 9, HBD 3, PSA 113.11, QED 0.29
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: NPRZBKSGZHSBGA-DGRIIFAWSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human KLK5 assessed as reduction in enzyme activity
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 553.78, ALogP 8.79, HBA 5, HBD 1, PSA 83.91, QED 0.07
Compound (SMILES): CCCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]3COC(=O)N32)nn1
InChIKey: HSQDVSJTSXTCOQ-NRKLIOEPSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean Lysosomal alpha-mannosidase assessed as residual hydrolytic activity after 10 to 30 mins by spectrophotometric analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.48, ALogP -0.38, HBA 9, HBD 4, PSA 132.97, QED 0.39
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C
InChIKey: QXULVPRJAQIXKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 633.65, ALogP 6.55, HBA 8, HBD 2, PSA 125.08, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(F)c(F)c3)no2)cc1
InChIKey: BXIZOAFMLBBSBY-AWNIVKPZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.41, ALogP 6.09, HBA 4, HBD 0, PSA 52.33, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccc(O)cc1F
InChIKey: YBERTHNEZYUZBJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.32, ALogP 6.61, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(Cl)cccc4Cl)CCC(F)(F)CC3)CC2)c1
InChIKey: MIYAIQINYUEYAZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 550.46, ALogP 3.41, HBA 6, HBD 1, PSA 87.54, QED 0.6
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)cc1
InChIKey: NXJSRVBHSFKPIC-HAVVHWLPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.93, ALogP 3.2, HBA 5, HBD 3, PSA 107.86, QED 0.46
Compound (SMILES): Cc1cccc(Cc2c(N)nc(-c3ccccn3)nc2N)c1
InChIKey: CPEHAUCGXMAKPU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.36, ALogP 2.6, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): COc1cc(CCn2cnc3ccc(-c4ccccc4S(=O)(=O)N(C)C)cc3c2=O)cc(OC)c1
InChIKey: UNOKTSPSRMFMKO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 493.59, ALogP 3.57, HBA 7, HBD 0, PSA 90.73, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: VGSQVGMYIVILHQ-HYWNJBEUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2650.1
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: YHMMMMGEFDYAPV-JTHBVZDNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 101.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 521.04, ALogP 1.92, HBA 6, HBD 2, PSA 122.04, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C[C@H](C)O1
InChIKey: XMIPYHHPZVYQAD-IYBDPMFKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 474.01, ALogP 3.91, HBA 8, HBD 2, PSA 84.55, QED 0.56
Compound (SMILES): COc1cccn(CC(=O)NCCc2ccc(-c3ccccc3)cc2)c1=S
InChIKey: DHHBMHIBSJVIFD-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 378.5, ALogP 4.25, HBA 4, HBD 1, PSA 43.26, QED 0.63
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SGOHITNAGBUVHR-YRNCQUIGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1834.97
Compound (SMILES): CC(C#N)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: RGCXRAKMKIPSQI-RNCGBASLSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 433.45, ALogP -0.77, HBA 12, HBD 3, PSA 192.26, QED 0.48
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: AORKUDLTGIGDBR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 324.43, ALogP 4.18, HBA 3, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): NC(=O)CCC[C@H](C#Cc1cccc(C(N)=O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KOIVVLFUYXSQRG-DTYVTCBSSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 493.52, ALogP -0.16, HBA 10, HBD 5, PSA 205.49, QED 0.26
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCC#Cc2ccc(F)cc2)CC1
InChIKey: FCFNEHFCHRJYQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 357.86, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCCN3CCOCC3)cc2-c2ccc(F)cc2)cc1
InChIKey: KNISJBIRKZDEOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.54, ALogP 2.2, HBA 8, HBD 1, PSA 116.75, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: VDMQIQLKGNCVFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 231.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.94, ALogP 2.78, HBA 6, HBD 3, PSA 163.94, QED 0.4
Compound (SMILES): C=CC(=O)N[C@H]1CC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: WIZQOIKDZYTKIL-KDURUIRLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.52, ALogP 4.54, HBA 6, HBD 3, PSA 102.16, QED 0.48
Compound (SMILES): O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O
InChIKey: XZZHOJONZJQARN-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.22, ALogP 1.77, HBA 3, HBD 2, PSA 83.05, QED 0.63
Compound (SMILES): Cc1c(Cl)c2nncn2c2sc(C(=O)NC3Cc4ccccc4C3)c(N)c12
InChIKey: DHGPUZFWACZSFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.89, ALogP 3.39, HBA 6, HBD 2, PSA 85.31, QED 0.54
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: INCBEFXULMHULH-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of purified recombinant soluble rat CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 459.68, ALogP -0.98, HBA 11, HBD 6, PSA 223.37, QED 0.23
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIKey: YEKBFFOMQBXXFP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 384.5, ALogP 2.99, HBA 6, HBD 0, PSA 53.23, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: LOZDJRZQFHAXDM-NTVFQGAVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1801.05
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KISZAGQTIXIVAR-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 554.49, ALogP 7.8, HBA 3, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): CC(C)Sc1nnc(CCCO)n1-c1ccc(Cl)cc1Cl
InChIKey: RSAWPQBFFJOMQC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 346.28, ALogP 4, HBA 5, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2cnc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: NWWYIKJWCJLNTA-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 778.91, ALogP 6.4, HBA 9, HBD 5, PSA 199.56, QED 0.1
Compound (SMILES): CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(S(F)(F)(F)(F)F)c1
InChIKey: GXKWWSXTDOWSFB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 532.33, ALogP 5.02, HBA 5, HBD 2, PSA 100.54, QED 0.53
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ccc(F)c(F)c4)C3)cc2c1C
InChIKey: OHCBGZOTHAVARJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 368.39, ALogP 3.14, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Oc1cccc2ccccc12
InChIKey: QZQGUCXVOYRJAZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 436.47, ALogP 5.55, HBA 5, HBD 1, PSA 81.42, QED 0.28
Compound (SMILES): C#Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: GLDKGDSJAPIZTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.39, ALogP 3.39, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: MOWCHUQNHZGMRH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 942.93 nM (pChEMBL 6.03000020980835)
Descriptors: MW 434.34, ALogP 3.72, HBA 9, HBD 0, PSA 93.17, QED 0.26
Compound (SMILES): CN1CCN([C@@H]2C[C@@H]2CCNCc2ccc(Cl)cc2)CC1
InChIKey: XPDQKBVFGXKRBJ-DOTOQJQBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.87, ALogP 2.46, HBA 3, HBD 1, PSA 18.51, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(OC)cc1
InChIKey: XHGVQCGRXICSSQ-AEFFLSMTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 404.44, ALogP 1.61, HBA 6, HBD 1, PSA 116, QED 0.76
Compound (SMILES): CCOc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIKey: UAYHHCOSZYIZOH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 505.73, ALogP 5.75, HBA 7, HBD 0, PSA 46.42, QED 0.27
Compound (SMILES): COCCn1c(=O)n(CC(F)(F)c2ccccc2)c(=O)c2c(C)csc21
InChIKey: GYNMTGACYNLGAW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 380.42, ALogP 2.97, HBA 6, HBD 0, PSA 53.23, QED 0.66
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc2[nH]ccc12
InChIKey: VVHYXEBATZCQFY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 521.54, ALogP 4.31, HBA 7, HBD 5, PSA 123.83, QED 0.23
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2ccccc2C)cc1
InChIKey: CFZQSEXUSIXYCE-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 35410 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.56, ALogP 6.86, HBA 5, HBD 0, PSA 52.71, QED 0.28
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccccc3)n2)c(C(N)=O)n1
InChIKey: RGGAGGMXJXEHOY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 3649 nM (pChEMBL 5.440000057220459)
Descriptors: MW 321.34, ALogP 1.83, HBA 5, HBD 2, PSA 102.9, QED 0.76
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIKey: AUYCSWFYKYVCLD-HXUWFJFHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Flt3 Kinase panel
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 482.52, ALogP 1.88, HBA 8, HBD 2, PSA 112.3, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
InChIKey: BMTAXVGCZUSPJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.91, ALogP 2.25, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CC(F)(F)CC3)CC1
InChIKey: DKYAMBSWXNVNIR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 376.41, ALogP 2.23, HBA 5, HBD 1, PSA 61.46, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IEYQINPEMQKRDC-ROBVYAHVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1665.93
Compound (SMILES): NS(=O)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1cccc(C(F)F)c1
InChIKey: SRGIOYOXVRHLHA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.45, ALogP 0.75, HBA 9, HBD 4, PSA 172.8, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1cccc(C(=O)NO)c1
InChIKey: HBRFOWYKFJTTBX-UWJYYQICSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 CD2 domain (unknown origin)
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 484.55, ALogP 2.27, HBA 6, HBD 5, PSA 145.86, QED 0.24
Compound (SMILES): c1ccc([C@H]2CC[C@@H](N3CCN(Cc4cccnc4)CC3)CC2)cc1
InChIKey: LKLASWHVKBTLFT-SZPZYZBQSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction of Cd2+ influx preincubated for 5 mins followed by CdCl2 addition by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.5, ALogP 3.93, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCNS(=O)(=O)c1ccc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)cc1
InChIKey: AFAMZLQOFLGRBD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.52, ALogP 3.99, HBA 7, HBD 4, PSA 128.87, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: YQLBRBSKAWETKL-UNQGDOODSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1645.89
Compound (SMILES): CCCN(C)Cc1ccc(Br)cc1
InChIKey: CHUVVHJIKQOWLZ-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 242.16, ALogP 3.29, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2nnc(-c3ccccc3)o2)cc1
InChIKey: ZZBNNRPALBXCAW-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 294.27, ALogP 3.4, HBA 6, HBD 0, PSA 94.42, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccc2nc[nH]c2c1
InChIKey: CQFCVDUTLCPVNP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.35, ALogP 6.65, HBA 3, HBD 2, PSA 67.01, QED 0.33
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccc(O)cc2)=N/O)s1
InChIKey: NWLIFJXMBIVZQT-LZYBPNLTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 357.37, ALogP -0.1, HBA 9, HBD 4, PSA 167.86, QED 0.25
Compound (SMILES): CCn1nc(-c2ccc3scnc3c2)c(C(N)=O)c1NC
InChIKey: HDMLUZMVBVBTJX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 301.38, ALogP 2.32, HBA 6, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): CC(C)Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: SOZBQFJSQRKXSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 307.36, ALogP 4.04, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): CO[C@H]1C[C@@]2(C)C(=C1[C@H](C)C[C@H](O)[C@@H](OC(C)=O)C(C)(C)O)[C@H](O)C[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C
InChIKey: MMSCSHVTCNYOAT-VWDUMGLQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 562.79, ALogP 4.99, HBA 7, HBD 3, PSA 113.29, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(NC(=O)C4CCCC4)c3c2)cc1OC
InChIKey: ITYGLUZPSQPXQS-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.43, ALogP 4.38, HBA 4, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NKMRZKHCOLXHJK-GPUFHDCUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 2852.51
Compound (SMILES): COc1cc(N2CCC(C(O)Cn3nc(N)c4cccnc43)CC2)ccc1Cl
InChIKey: LKWBMIXPFYNIJQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of human [125I]-MIP-1alpha from CCR1 in human THP-1 cells incubated for 30 mins by radioligand binding assay
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 401.9, ALogP 2.95, HBA 7, HBD 2, PSA 89.43, QED 0.68
Compound (SMILES): C/C(=C\C#N)c1ccc(Cl)cc1Cl
InChIKey: UNHBZLNCSUCMET-QPJJXVBHSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 212.08, ALogP 3.92, HBA 1, HBD 0, PSA 23.79, QED 0.65
Compound (SMILES): C=CC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIKey: HRCJTOKNGFIMKE-AWEZNQCLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs followed by GST-RAF-RBD addition in presence of GTPgammaS by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.93, ALogP 3.73, HBA 6, HBD 1, PSA 87.24, QED 0.46
Compound (SMILES): Cn1ccnc1-c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIKey: CGUCKNLIHKILNH-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.92, ALogP 3.09, HBA 9, HBD 2, PSA 102.79, QED 0.48
Compound (SMILES): COCc1nnc(N2CC3(C2)OCc2cc(F)ccc23)n1-c1ccc(OC)nc1
InChIKey: VYZFLADYPWMVSN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 6759 nM (pChEMBL 5.170000076293945)
Descriptors: MW 397.41, ALogP 2.2, HBA 8, HBD 0, PSA 74.53, QED 0.65
Compound (SMILES): COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)c2c1CCCC2
InChIKey: LCNXMPFLJHQNKE-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 524.67, ALogP 4.4, HBA 6, HBD 2, PSA 79.62, QED 0.36
Compound (SMILES): CNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)N=C(N)S2
InChIKey: ZGDXVGJMLHLEPG-KPOBHBOGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.91, ALogP 3.05, HBA 6, HBD 3, PSA 109.47, QED 0.64
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc(-c2ccncc2)cc1
InChIKey: BGSKZKNLGRQZGZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 372.35, ALogP 4.58, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YCWVUGYFKQTKKG-GITYMUINSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 2810.43
Compound (SMILES): CN1c2ccccc2Sc2cc(/C=C3/SC(=S)N(CC(=O)OCC4COC(C)(C)O4)C3=O)ccc21
InChIKey: IPHJRUZANDHSCX-SRZZPIQSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta 1 to 42 (unknown origin) in PBS buffer at pH 7.4 assessed as binding constant by fluorescence based assay
Measurement: Kd = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 528.68, ALogP 4.82, HBA 9, HBD 0, PSA 68.31, QED 0.31
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cn2)C1
InChIKey: PHNYTORUZVDISA-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 292.34, ALogP 2.03, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CCOC(=O)[C@H](C)N[P@](=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: YGSLLMNEAQXTQJ-SGLBRMELSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 15 mins followed by HMBPP-treated Vgamma9Vdelta2 T cells addition and measured after 20 hrs by ELISA
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 355.37, ALogP 3.13, HBA 5, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(=O)n(O)c(=O)[nH]2)c1
InChIKey: ULGWRBBVILKTBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 260.25, ALogP 0.62, HBA 5, HBD 2, PSA 92.16, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(Cl)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: XKIBBVPONFQQMG-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 450.95, ALogP 5.28, HBA 6, HBD 3, PSA 87.14, QED 0.33
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2F)C1
InChIKey: LZIXNZSPFWXFMF-KEJAMGHHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.41, ALogP 3.78, HBA 4, HBD 1, PSA 62.13, QED 0.45
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)c2cc1C1CCN(C(C)=O)CC1
InChIKey: ZIYRSSBEELSVRD-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.54, ALogP 5.59, HBA 6, HBD 2, PSA 93.37, QED 0.34
Compound (SMILES): Cc1c(O[C@H]2CC[C@]3(CC2)COC(C)(C)C3)ncnc1N1CCc2cc(S(C)(=O)=O)ccc21
InChIKey: WVEXEDOIWDUCFB-KJDSRRNHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.62, ALogP 4.39, HBA 7, HBD 0, PSA 81.62, QED 0.65
Compound (SMILES): Cc1c(N2CCN(CC(=O)c3ccccc3Cl)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: SPVHODARLILKNH-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 608.09, ALogP 4, HBA 8, HBD 1, PSA 93.57, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl
InChIKey: ZBTXLIOBUPNJDF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 477.76, ALogP 7.56, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cc(Cl)ccc3F)OC1=O)c1nc-2c(Cl)[nH]1
InChIKey: BOQQIXUTVGVTIP-GJPQJNHISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 602.45, ALogP 7, HBA 6, HBD 3, PSA 125.65, QED 0.28