lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CN(C)c2cnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIKey: JNCYATVDSSAENX-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 365.48, ALogP 5.76, HBA 3, HBD 0, PSA 29.02, QED 0.45
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: ALUVIRDXTMPYNK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 982.11, ALogP 5.46, HBA 14, HBD 2, PSA 189.57, QED 0.15
Compound (SMILES): O=C1CCC(c2cccc3[nH]ccc23)C(=O)N1
InChIKey: TVLLOHNMXCUABG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: RRSSGWLYNZHLSI-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 503.57, ALogP 5.8, HBA 5, HBD 1, PSA 70.87, QED 0.36
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2Cl)c1
InChIKey: TXNZPULAFIRLLJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.19, ALogP 5.2, HBA 6, HBD 1, PSA 93.95, QED 0.3
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(C(C)C)c(C)[nH]c4nn3)n2)CC1
InChIKey: RFLNEJJKOLAEFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.48, ALogP 3.54, HBA 7, HBD 2, PSA 91.85, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4ccc5ncsc5c4)c3)c(=O)c2c1
InChIKey: JUDUOIHTHIHCJE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 581.48, ALogP 4.51, HBA 9, HBD 1, PSA 128.09, QED 0.3
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(Nc2ccccc2C(C)(C)C)n1
InChIKey: QINDLRAUAAVTHB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal 6His-tagged human recombinant P110gamma (144 to 1102 residues) extracted from baculovirus infected Sf9 insect cell
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.61, ALogP 4.43, HBA 7, HBD 3, PSA 126.13, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O
InChIKey: ORMABALWTIGMMO-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 446.3, ALogP 5.3, HBA 5, HBD 1, PSA 68.01, QED 0.33
Compound (SMILES): CN(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C[C@H]1CC[C@H](n2cc(NC(=O)c3cnn4ccc(N5C[C@@H]6C[C@H]5CO6)nc34)c(C(F)F)n2)CC1
InChIKey: JDVSENGAVOVVHS-LXZZAKTESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 857.96, ALogP 4.43, HBA 15, HBD 2, PSA 175.15, QED 0.11
Compound (SMILES): CC(C)C[C@@H](O)[C@@H](OCc1ccc(Cl)cc1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: NJTHFYQEQQMWKS-OLROAREZSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Gal-3
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.01, ALogP 3.03, HBA 9, HBD 4, PSA 130.09, QED 0.27
Compound (SMILES): Brc1ccc2nc3nc4c5c(-c6ccccc6)c(-c6ccccc6)oc5ncn4nc-3c2c1
InChIKey: XKEURONNNNDIQJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 492.34, ALogP 6.62, HBA 6, HBD 0, PSA 69.11, QED 0.27
Compound (SMILES): O=C1COc2cnc(-c3cnc4cccnn34)cc2N1Cc1ccccc1
InChIKey: YKRCGQAGHIKVNK-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.37, ALogP 2.72, HBA 6, HBD 0, PSA 72.62, QED 0.56
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CC[C@H](F)C3)C43CCOCC3)c21
InChIKey: PSNYJZTVFOENQC-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 585.66, ALogP 4.39, HBA 8, HBD 2, PSA 87.03, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CC(c1c[nH]c3ccc(OC)cc13)N2
InChIKey: JCIIGTWSSUKAHR-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of 2-[125I]iodomelatonin from QR2 (unknown origin) extracted from hamster brain membrane incubated for 30 mins relative to control
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 294.35, ALogP 3.89, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(C(=O)CCCCCCCCC(=O)N6CCC(NC(=O)Nc7ccc(OC(F)(F)F)cc7)CC6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: ONZNIOPOKANKLF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 909.02, ALogP 5.28, HBA 10, HBD 3, PSA 181.01, QED 0.15
Compound (SMILES): CN1C(=O)[C@H](C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC(C)(C)O)cc21
InChIKey: YTHNZIBVIZRJEX-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.55, ALogP 3.22, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccs1
InChIKey: VZFHEABIBYXVLE-CDJQDVQCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc-AMC substrate by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.36, ALogP 2.5, HBA 5, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C(=O)NC1=S
InChIKey: DAQHCZZNIGIFNC-KGENOOAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin)
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 472.52, ALogP 4.1, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CN(Cc1ccc(C#N)cc1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: LGVCQTOFFKJXQI-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 376.46, ALogP 5.32, HBA 4, HBD 0, PSA 52.81, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCCCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: NVVICOVPBGLCMK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.644 nM (pChEMBL 9.1899995803833)
Descriptors: MW 887.05, ALogP 6.01, HBA 14, HBD 4, PSA 202.01, QED 0.04
Compound (SMILES): COC(=O)N[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C(=O)OCCC1(C)C)C3(C)C
InChIKey: UQEJDNCEGCTFMM-QATFZOQQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.58, ALogP 0.07, HBA 8, HBD 3, PSA 166.93, QED 0.41
Compound (SMILES): CC1(C)COC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C(F)(F)F)C4(C)C)C(=O)N2
InChIKey: LNJUOLMXYJRILU-PNSMXUMWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 541.53, ALogP 0, HBA 7, HBD 3, PSA 157.7, QED 0.39
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NS(C)(=O)=O)cc2N2CCOCC2)c(Cl)c1Cl
InChIKey: GTWGCBMMRMTQNC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 475.35, ALogP 2.41, HBA 6, HBD 3, PSA 120.6, QED 0.61
Compound (SMILES): NC(=O)[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: BXOCMSGWLJIEFQ-WHFBIAKZSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.02
Compound (SMILES): CN(C)CCSSCCN(C)C(=O)c1cccc(F)c1
InChIKey: CFHMZEFNSAQEPV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 316.47, ALogP 2.84, HBA 4, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): C=C1C(=O)[C@]23[C@H](OC(=O)NC4CCCC4)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIKey: YGOVXRGETFJEDJ-DHHWPCDLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in ICR mouse BMDM assessed as inhibition of LPS/ATP-stimulated IL-1 beta production in cell supernatant treated for 3 hrs with LPS followed by incubation with compound for 1 hr and later stimulated with ATP for 0.5 hrs by ELISA
Measurement: IC50 = 177.63 nM (pChEMBL 6.75)
Descriptors: MW 457.57, ALogP 2.86, HBA 6, HBD 3, PSA 105.09, QED 0.44
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: VCCAAROHZXJMHQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.44, ALogP 3.64, HBA 8, HBD 4, PSA 150.03, QED 0.38
Compound (SMILES): c1cc(N[C@@H]2CCNC2)nc(-c2cnc3ccccn23)c1
InChIKey: LSPAZTAZPMMNBM-GFCCVEGCSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 279.35, ALogP 2.17, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2ccccc2Cl)cc1)NC1CC1
InChIKey: LBBONEAFLQEIAI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): C=C1C(=O)[C@]23[C@H](OC(=O)Nc4cccc(Cl)c4)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIKey: JSCYRUVWWAEQNQ-HTOVRDFTSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in ICR mouse BMDM assessed as inhibition of LPS/ATP-stimulated IL-1 beta production in cell supernatant treated for 3 hrs with LPS followed by incubation with compound for 1 hr and later stimulated with ATP for 0.5 hrs by ELISA
Measurement: IC50 = 80.84 nM (pChEMBL 7.090000152587891)
Descriptors: MW 499.99, ALogP 4.09, HBA 6, HBD 3, PSA 105.09, QED 0.42
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1ccccc1OC1CCCC1
InChIKey: DVOUWDYKGIZGFA-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.37, ALogP 2.97, HBA 4, HBD 3, PSA 109.85, QED 0.59
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-WBVITSLISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FQTOANUVVZPDEE-CKSIWDTGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at -80 mV holding potential incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1617.88
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(Br)cc21
InChIKey: KCBZUJLZOVQGRG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.34, ALogP 3.86, HBA 4, HBD 1, PSA 67.23, QED 0.61
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN(C)C)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ODTNNTFLFBDIFM-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 703.92, ALogP 7.65, HBA 9, HBD 0, PSA 116.28, QED 0.2
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1
InChIKey: BTILXBLYQUCKKU-ZRDIBKRKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 464.48, ALogP 3.91, HBA 7, HBD 1, PSA 105.39, QED 0.26
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(=O)NC1CC1
InChIKey: AVGBJDLBEIJHAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 297.44, ALogP 3.73, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[nH]c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: JNNACVUCZVREMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin) by differential scanning fluorimetry analysis
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 445.45, ALogP 3.05, HBA 7, HBD 2, PSA 90.04, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCCNNC(=O)c1cccs1
InChIKey: PIOWMKISKMHEND-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.67, ALogP 7.24, HBA 3, HBD 2, PSA 41.13, QED 0.19
Compound (SMILES): NCC1CCN(c2nc(-c3ccncc3)nc3c(C#CCO)cccc23)CC1
InChIKey: KXRPXGNXQVGLIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of LATS1 (unknown origin) using biotinylation labelled YAP peptide incubated for 90 mins in presence of ATP by HTRF method
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 373.46, ALogP 2.21, HBA 6, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): Cc1ccccc1-n1cc(CC2(Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)OC2=O)nn1
InChIKey: SPRYFNRNNTZOSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 444.49, ALogP 3.66, HBA 7, HBD 1, PSA 99.1, QED 0.37
Compound (SMILES): Cc1cc(Oc2cnn(C)c2C(F)(F)F)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: CDNCGFKAORJZNQ-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 for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 395.32, ALogP 3.72, HBA 6, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): CC1(NC(=O)c2cc3cc(Oc4ncc(Cl)cc4OCC(F)(F)F)ccn3n2)CCS(=O)(=O)CC1
InChIKey: WYCVPSFROJQBPJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from baculovirus infected Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate by LC/MS/MS analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 532.93, ALogP 3.81, HBA 8, HBD 1, PSA 111.89, QED 0.51
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CCC(N)CC2)c(Cl)c1Cl.Cl
InChIKey: LZBCOBGMOWLYCR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.32, ALogP 2.08, HBA 7, HBD 4, PSA 137.72, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: IPGZTBWQGCCRLI-YTVONRCUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1272.54
Compound (SMILES): CN(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C[C@H]1CC[C@H](n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1
InChIKey: JDVSENGAVOVVHS-RPBRHQJOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 857.96, ALogP 4.43, HBA 15, HBD 2, PSA 175.15, QED 0.11
Compound (SMILES): NC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: SHASTRWUODEZNQ-RITPCOANSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arg1 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 204.03
Compound (SMILES): O=C1C/C(=C/c2ccccc2OCc2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: IOBHGNBGUXSRLP-UYRXBGFRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate preincubated with compound for 10 mins followed by substrate addition measured for 30 mins by fluorometric kinetic assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 403.87, ALogP 5.27, HBA 3, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): CNC(=O)c1cn(-c2cccc(F)c2)nc1NC(N)=O
InChIKey: MLQWXCFXFRXRQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 277.26, ALogP 0.86, HBA 4, HBD 3, PSA 102.04, QED 0.77
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1F
InChIKey: ZHQLPJYICYFEMI-RUZDIDTESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at Gs-coupled human GIPR expressed in CHO-K1 cells assessed as intracellular cAMP level preincubated for 2 hrs followed by human glucose-dependent insulinotropic polypeptide addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 489.55, ALogP 5.95, HBA 3, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2C2=CCC3(CC2)CC3)nc(N2CC3CC3C2)n1
InChIKey: ZNLCXBHKRJVXPB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 523.66, ALogP 3.57, HBA 7, HBD 3, PSA 124.52, QED 0.48
Compound (SMILES): COc1ccc(CCNc2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2OC)cc1
InChIKey: QVVWILPUOAJXEC-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 369.38, ALogP 1.19, HBA 7, HBD 3, PSA 121.99, QED 0.57
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1Cc1cccc(F)c1
InChIKey: KHBIECDINLMVDL-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.38, ALogP 3.46, HBA 5, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): O=C(Nc1ccnc(N2CCC(F)(F)CC2)c1F)c1ccc(NS(=O)(=O)CCO)cc1C1=CCC2(CC1)CC2
InChIKey: DOQIXBCRCSWQTB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 374) assessed as luminescence measured after 70 mins by ADP-Glo motor assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 564.63, ALogP 4.79, HBA 6, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): CC1(C)CNC(=O)[C@@H]2C[C@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)OCc1ccccc1)C4(C)C)C(=O)N2
InChIKey: MILYKLXTMFVKOC-HXWZHSPTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 578.67, ALogP 0.82, HBA 7, HBD 4, PSA 169.73, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: HLHXXNFSENUPNB-YOTICTQWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1258.52
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCO
InChIKey: KQRBVEQUZJNEER-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 269.34, ALogP 1.33, HBA 4, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCOCC2)c(Cl)c1Cl
InChIKey: DMHHPTIKBMNNIJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.27, ALogP 3.06, HBA 6, HBD 3, PSA 116.25, QED 0.58
Compound (SMILES): Cc1cc(Oc2cnn(C)c2C(F)(F)F)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: QMGHHMTZJKTGMX-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 for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.38, ALogP 3.95, HBA 7, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
InChIKey: IYKZUFQXXOHVLB-YIPNQBBMSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length N-terminal GST-tagged human HDAC11
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 591.71, ALogP 1.78, HBA 6, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(=O)NCCc1cc(O)c(O)cc1I
InChIKey: ISJZXBKKNXVLTE-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 623.57, ALogP 7.05, HBA 5, HBD 3, PSA 95.86, QED 0.05
Compound (SMILES): COC(=O)N[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@@H](CCCCC1(C)C)NC2=O)C3(C)C
InChIKey: RQYRKKQOWFDQRY-IJMQKCTASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 501.63, ALogP 1.7, HBA 6, HBD 3, PSA 140.63, QED 0.5
Compound (SMILES): CC1(C)CCOC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C(F)(F)F)C4(C)C)C(=O)N2
InChIKey: VTFONWLYUHAXAD-NJWJYKKWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 555.55, ALogP 0.39, HBA 7, HBD 3, PSA 157.7, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NCCO
InChIKey: BMLLOSREQQTXPR-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 383.57, ALogP 4.68, HBA 4, HBD 2, PSA 75.63, QED 0.19
Compound (SMILES): O=C(Nc1ccc(F)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)nc1
InChIKey: BDSSXUYRXBCSNX-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.38, ALogP 4.99, HBA 3, HBD 2, PSA 79.29, QED 0.52
Compound (SMILES): C[C@H](c1ccccc1)n1c(=O)c(N2CCNCC2)nc2cnc(-c3cnc4cccnn34)cc21
InChIKey: JEICNGBHPARDOJ-QGZVFWFLSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 452.52, ALogP 2.52, HBA 9, HBD 1, PSA 93.24, QED 0.45
Compound (SMILES): CCCc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1
InChIKey: JLFYUBSTDJSVRL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 378.45, ALogP 5.07, HBA 4, HBD 3, PSA 80.04, QED 0.54
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CN3CCN(Cc4ccc(Br)cc4)CC3)cc2)C1=O
InChIKey: YFWFPTWRAJWPJI-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 484.44, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(C(=O)O)c1
InChIKey: GOZIYNCUMRGUFJ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 406.22, ALogP 5.21, HBA 4, HBD 2, PSA 88.77, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1cc(O)c(O)cc1I
InChIKey: GNGUFOJVMJJPTP-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 487.33, ALogP 3.6, HBA 5, HBD 3, PSA 95.86, QED 0.16
Compound (SMILES): C=CCNC(=O)COC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: PPBBDBRRXBSKRE-LWUJEVPUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 497.76, ALogP 8.48, HBA 3, HBD 1, PSA 55.4, QED 0.11
Compound (SMILES): COc1ccc2c(n1)c(CCNC(=O)c1ccco1)c1n2Cc2cccnc2-1
InChIKey: XJIUMLVQBQKCJA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli preincubated with BNAH or NRH followed by menadione addition by FLUOstar plate reader assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.4, ALogP 3.03, HBA 6, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CCNCC4)n3C)c2-c2ccc(C#N)cc2)cc1
InChIKey: BDZXTRDWKTTXSB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 914.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.55, ALogP 4.49, HBA 5, HBD 1, PSA 56.88, QED 0.53
Compound (SMILES): C[C@H](c1ccc2c(c1)CN(C)CC21CC1)n1cc(C(=O)N[C@H]2C[C@@H](c3cc(Cl)ccc3C#N)C2)nn1
InChIKey: OCJINIAWLYKPNR-LLBVYWAGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKal using Acetyl-K- P-R-AFC as fluorogenic substrate by fluorescence based spectrofluorometric analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 501.03, ALogP 4.57, HBA 6, HBD 1, PSA 86.84, QED 0.55
Compound (SMILES): C=CC(=O)NCc1cc(Oc2ccc(F)cc2)ccc1CNC(=O)c1cnc2n1CCOC2
InChIKey: WVQQOVFAONEMLZ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.47, ALogP 3.08, HBA 6, HBD 2, PSA 94.48, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OCC(=O)NCCc1cc(O)c(O)cc1I
InChIKey: RAVWXTUUCQJESO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 463.31, ALogP 3.26, HBA 5, HBD 3, PSA 95.86, QED 0.2
Compound (SMILES): O=C1CC(Nc2cccc(-c3cnc4ccccn34)n2)CN1
InChIKey: IRVZDSGFAUORCI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 1.7, HBA 5, HBD 2, PSA 71.32, QED 0.77
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Cl)cc21)NC1(C(=O)O)CCCCC1
InChIKey: UOZWAAIUYOFHNV-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.8, ALogP 1.97, HBA 4, HBD 2, PSA 95.94, QED 0.85
Compound (SMILES): CC(C)Cc1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)o2)cc1
InChIKey: OUFAUZOVAOIGDZ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.41, ALogP 5.1, HBA 3, HBD 2, PSA 79.54, QED 0.64
Compound (SMILES): C#CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIKey: RJZSMWCMFYBHTD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.25, ALogP 1.06, HBA 5, HBD 1, PSA 73.86, QED 0.65
Compound (SMILES): C[C@H](NC(=O)C(F)F)C(=O)N(C)[C@@H](CC1CC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: POMUGPYMXQDRFZ-JSSCDYMKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6xHis-tagged SARS-CoV-2 3CLpro using DKE as substrate preincubated for 60 mins followed by substrate addition measured after 20 mins by fluorescence based assay
Measurement: IC50 = 21.19 nM (pChEMBL 7.670000076293945)
Descriptors: MW 487.51, ALogP 1.4, HBA 5, HBD 2, PSA 122.61, QED 0.6
Compound (SMILES): C=CC(=O)NCc1cc(Oc2ccc(F)cc2)c(F)cc1CNC(=O)c1cnc2n1CCOC2
InChIKey: DCCLPXHDHMDMSD-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.46, ALogP 3.22, HBA 6, HBD 2, PSA 94.48, QED 0.5
Compound (SMILES): CC(C)c1cccc(C(C)C)c1-c1ccc(C(=O)Nc2ccccc2C(=O)O)o1
InChIKey: OTIGTVJCJJBFLX-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.47, ALogP 6.14, HBA 3, HBD 2, PSA 79.54, QED 0.53
Compound (SMILES): NC(=O)C1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)OCc2ccccc23)C1
InChIKey: PBNSSJGBEAYTDI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 449.94, ALogP 3.15, HBA 6, HBD 1, PSA 86.27, QED 0.65
Compound (SMILES): COc1cccc(C#Cc2c(-c3ccc(OCC(=O)NC4CC4)cc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: QXLIBFBXLNBEER-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 497.5, ALogP 4.57, HBA 6, HBD 3, PSA 118.23, QED 0.32
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)[C@H]1CC=C(CCC=C(C)C)C[C@@H]1c1ccccc1
InChIKey: NDZMOXYPYAVMQI-XZOQPEGZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human recombinant PTP1B (1 to 322 residues) extracted from Escherichia coli assessed as inhibition constant using p-nitrophenyl phosphate as substrate preincubated for 2 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 434.58, ALogP 6.77, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): Fc1ccc(-c2n[nH]cc2/C=N\Nc2nc3ccccc3[nH]2)cc1
InChIKey: MFXLYQKMAHONCS-JMIUGGIZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 4920.7 nM (pChEMBL 5.309999942779541)
Descriptors: MW 320.33, ALogP 3.54, HBA 4, HBD 3, PSA 81.75, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CCN(c2c(C(=O)N3CCOCC3)cc(Br)cc2C(F)(F)F)C1)c1cc(=O)[nH]c2ccccc12
InChIKey: UFLKADCTIQBJBM-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 593.4, ALogP 3.79, HBA 5, HBD 2, PSA 94.74, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1noc(C3CC3)c1-c1ccccn1)nn2[C@H]1C[C@H](C(=O)O)C1
InChIKey: FUFBVYUKSQRBQO-HAQNSBGRSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.43, ALogP 3.04, HBA 9, HBD 2, PSA 145.84, QED 0.5
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(C#N)cc14
InChIKey: JAZKSDGHNQZRIA-UEIODULNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.42, ALogP 2.7, HBA 5, HBD 1, PSA 65.36, QED 0.62
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: ATJVTOFPWSAEHV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as decrease in iE-DAP-stimulated IL-8 release incubated for 24 hrs by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.33, ALogP 4.94, HBA 5, HBD 1, PSA 81.06, QED 0.45
Compound (SMILES): Cc1cn2nc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc2n1C1C2CCCC1C2
InChIKey: UBSIFRVYFQKQRA-RNVDTXORSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 425.51, ALogP 3.25, HBA 8, HBD 2, PSA 83.51, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: OAEFTSGAEVMAOD-YTVONRCUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1272.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2C=CC=CC12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C1=O)NC(C)=O)C(C)C)C(N)=O
InChIKey: RUECMFXMSUXPFP-YYDVXUJVSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human PC-3 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 2834.38
Compound (SMILES): O=C(COc1ccc(C2CCC(=O)NC2=O)cc1)NCCOCCOCCOCCOCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: UGAFTUKVOOOCIZ-CXQXXXPTSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 901.93, ALogP 4.61, HBA 12, HBD 5, PSA 210.11, QED 0.06