lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(Cl)c2nonc12
InChIKey: ZXTSHHWTIGVSCR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 432.89, ALogP 3.36, HBA 6, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): CCCCCCCCCCn1cc[n+](CN2C(=O)c3ccccc3C2=O)c1C.[Br-]
InChIKey: WOCXRUDOFUTNQC-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 382.53, ALogP 4.48, HBA 3, HBD 0, PSA 46.19, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(OCc2cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn2)c1
InChIKey: YQPCRKIOKLRLRS-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 432.48, ALogP 1.1, HBA 8, HBD 4, PSA 147.47, QED 0.24
Compound (SMILES): CCCC(C)n1ccc2ccc(-c3c(C)noc3C)cc21
InChIKey: SBOJPDYUXPORJL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 2436 nM (pChEMBL 5.610000133514404)
Descriptors: MW 282.39, ALogP 5.27, HBA 3, HBD 0, PSA 30.96, QED 0.65
Compound (SMILES): CCOCc1ccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)cc1
InChIKey: TYXMGOZHXSCMHN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.86, ALogP 5.16, HBA 5, HBD 2, PSA 59.07, QED 0.56
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCCC(F)(F)F)cc2)CC1
InChIKey: YNRRVXRUYJKRDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 468.5, ALogP 4.36, HBA 4, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1
InChIKey: XNGJUWFXTJCXCI-RSIHAFCISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1497.72
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)CCC2
InChIKey: DMJPEYLVIWZSKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.96, ALogP 5.25, HBA 7, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)c1ccccc1)Cc1ccccc1
InChIKey: UJAKABLHMRVJAG-DYQZOYDYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzaine
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.57, ALogP 4.34, HBA 5, HBD 1, PSA 89.54, QED 0.27
Compound (SMILES): CC(NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1cccc(F)c1.Cl.Cl
InChIKey: ZPOWERYUAHMBNR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 365.44, ALogP 1.57, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccc(F)cc3C2)cc1
InChIKey: WVCSWBQXDVRHDI-XMMPIXPASA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 460.48, ALogP 4.15, HBA 3, HBD 2, PSA 85.23, QED 0.6
Compound (SMILES): Cc1nc(Cn2cc(CN(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)nn2)cs1
InChIKey: JMKNMMBASCLFQI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 558.69, ALogP 4.73, HBA 8, HBD 1, PSA 110.08, QED 0.27
Compound (SMILES): Nc1ccc(COCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: GVCZRSQQKGKIKB-LMQVKLHQSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1082.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: SGWHMGPSQUGNOO-MLCQCVOFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 746.27, ALogP 2.66, HBA 8, HBD 6, PSA 213.86, QED 0.12
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5cccc(OC(F)(F)F)c5)ccc4=O)cc3c2)cn1
InChIKey: MJRVUAQXQZEXQA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 491.47, ALogP 5, HBA 7, HBD 0, PSA 74.83, QED 0.33
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)c(C#N)c4)cc3c2n1C1CCN(C)CC1
InChIKey: FVOJSZQLURNUJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 236.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 397.48, ALogP 4.4, HBA 6, HBD 1, PSA 77.97, QED 0.54
Compound (SMILES): Cc1c(CN2CCN(CCNC(=O)/C=C/c3cccnc3)CC2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: QWNQJJVKWFMPNS-DHZHZOJOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 566.7, ALogP 4.59, HBA 7, HBD 1, PSA 95.75, QED 0.33
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: QKZVPBZUTXOMBK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ as substrate incubated in presence of ATP
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 404.45, ALogP 4.9, HBA 5, HBD 4, PSA 103.35, QED 0.39
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(C)(O)CC2)C3=O)cc1F
InChIKey: FLLLMFWYGCMDDN-YMEAHLQLSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 466.6, ALogP 4.15, HBA 5, HBD 2, PSA 82.69, QED 0.71
Compound (SMILES): COc1ccc(Sc2ccncc2Oc2ccc(C#N)c3ccccc23)c(CC(=O)[O-])c1.[Na+]
InChIKey: GFLDEGGLLMWOCT-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 14180 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.5, ALogP 5.69, HBA 6, HBD 1, PSA 92.44, QED 0.39
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@@H]2C1
InChIKey: LEPBHAAYNPPRRA-AUSIDOKSSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonistic activity at MRGPRX2 (unknown origin)
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): CNCC[C@@](O)(c1cccc2ccccc12)[C@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC
InChIKey: GOBOQBZOZDRXCQ-BVRKHOPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 541.49, ALogP 6.79, HBA 4, HBD 2, PSA 54.38, QED 0.23
Compound (SMILES): Cc1[nH]nc(-c2ccc(OCC(=O)O)cc2O)c1Oc1ccc(Cl)cc1Cl
InChIKey: YAPAALSYPIKXSU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor (unknown origin) expressed in cells assessed as blockade of LPA-induced calcium mobilization measured after 120 secs by Fluo-4 NW dye based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 409.23, ALogP 4.65, HBA 5, HBD 3, PSA 104.67, QED 0.55
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(Cc3ccccc3)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: FGQMPGXSJKTERW-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 526.6, ALogP 2.82, HBA 10, HBD 2, PSA 153.45, QED 0.34
Compound (SMILES): Nc1nsc(-c2ccc(Cl)cc2)n1
InChIKey: XVSZVIZTUWVCFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 211.68, ALogP 2.44, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(-c4ccccc4)c3)c2c1
InChIKey: OKXLSSAJRWYJHQ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 315.33, ALogP 4.86, HBA 3, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): CC(C)c1nnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: IPDHOLSNSRKAHB-RGNVDHMSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.57, ALogP 3.58, HBA 9, HBD 2, PSA 103.19, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4C(F)(F)F)o3)cc2)cc1
InChIKey: AKJFJIZGDMDDMN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate measured after 30 mins by spectrofluorometer analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 505.54, ALogP 6.16, HBA 6, HBD 1, PSA 85.09, QED 0.3
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1C
InChIKey: FRTOVWOCMZRMLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 447.55, ALogP 5.16, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)C1CCCCC1)CCC2
InChIKey: KLABFLKPWCVSRA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.78, ALogP 6.28, HBA 5, HBD 1, PSA 96.02, QED 0.33
Compound (SMILES): O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HPKJGHVHQWJOOT-QKNQBKEWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.56, ALogP 2.45, HBA 4, HBD 4, PSA 120.16, QED 0.44
Compound (SMILES): Cc1ccc([SeH])cc1
InChIKey: GUPVJXUFKMXARC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 171.1
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2[N+](=O)[O-])[C@H]1NC(C)=O
InChIKey: VKZCCKBDZWOPGI-BGWNEDDSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 501.61, ALogP 4.27, HBA 7, HBD 3, PSA 130.8, QED 0.31
Compound (SMILES): Nc1ncc(-c2cn(Cc3ccc(C(=O)NO)cc3)c(=O)c(Nc3ccccc3)n2)cn1
InChIKey: NRUBHLGNOGYUOE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 429.44, ALogP 2.19, HBA 9, HBD 4, PSA 148.05, QED 0.27
Compound (SMILES): Cc1cc(C)cc(NC(=O)[N-]S(=O)(=O)c2cc(C(C)(C)O)co2)c1.[Na+]
InChIKey: CRCJPDAMPOLGQC-UHFFFAOYSA-M
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse BMDM cells assessed as reduction in ATP induced IL-1beta release pretreated for 15 mins followed by ATP stimulation for 30 mins by ELISA
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 352.41, ALogP 2.63, HBA 5, HBD 3, PSA 108.64, QED 0.78
Compound (SMILES): CNC(=O)c1cc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c(F)c(C(F)F)c1
InChIKey: VSDZEHDPNRWKLG-AWEZNQCLSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 486.45, ALogP 3.4, HBA 8, HBD 1, PSA 95.57, QED 0.45
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(O)cc1
InChIKey: CJGLWOYLPVHWDZ-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1015.13
Compound (SMILES): C=C1C2=CC[C@@H](C)[C@@]1(C)CC/C(C)=C/CC[C@H]1O[C@@H]1C2=O
InChIKey: CUMDVIDVZJEJOH-FCVDMMQZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at PAFR (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.42, ALogP 4.37, HBA 2, HBD 0, PSA 29.6, QED 0.49
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3ncc[nH]3)cc3cc[nH]c23)CC1
InChIKey: ILPLWCJVTJQBAU-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 3.26, HBA 4, HBD 3, PSA 92.03, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cn(-c5ccc(Oc6ccc(Cl)cc6)cc5)c(C5CC5)n4)CC3)c2c1
InChIKey: XKAOVNDHKGECNM-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 590.17, ALogP 8.75, HBA 5, HBD 1, PSA 69.87, QED 0.17
Compound (SMILES): O=C(O)/C=C/c1ccc2noc(-c3ccc(Oc4ccccc4)cc3)c2c1
InChIKey: YVDZTXLMWMCOOA-NTUHNPAUSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.37, ALogP 5.38, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): O=c1c2ccccc2cc(OP(=O)([O-])Oc2cc3ccccc3c(=O)c3ccccc23)c2ccccc12.[Na+]
InChIKey: AEYVQUSNHXOWQW-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 506.45, ALogP 6.58, HBA 5, HBD 1, PSA 89.9, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCSSCCN)C(=O)O
InChIKey: VNHDPTUIKMSTOI-AODXPARNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTSR1 expressed in CHO cell membranes by radioligand depletion assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1009.31
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: CZXLJTCMHQXVJW-UTMJBIBJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant human liver Cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1113.36
Compound (SMILES): COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](n1c(C)nnc1C(C)C)C2)c1cccs1
InChIKey: URSXJUUUKXUXFY-XARGGIHNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 586.78, ALogP 4.16, HBA 9, HBD 2, PSA 132.44, QED 0.36
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4cccn4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1
InChIKey: BBJZSIAMRDBCHT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki > 6.7 nM (pChEMBL 8.173999786376953)
Descriptors: MW 525.53, ALogP 4.57, HBA 7, HBD 0, PSA 74.41, QED 0.35
Compound (SMILES): C/C=C1/CN2CC[C@@H]1c1[nH]c3ccccc3c1C2
InChIKey: KPAGATCVJBDCOS-RENATIMJSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 expressed in HEK293 cells assessed as beta-arrestin 2 recruitment by luciferase based NanoBiT assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 238.33, ALogP 3.42, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2ccc3c(c2)OCO3)CC1c1ccc(-c2ccccc2)cc1
InChIKey: QQJBAGHKNSFEOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 384.44, ALogP 4.78, HBA 4, HBD 0, PSA 51.13, QED 0.65
Compound (SMILES): CC(C)Oc1cccc(-c2ccc3cnc(C(=O)NCC4CCOCC4)n3c2)c1
InChIKey: KKWQTJIWSLWELA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.49, ALogP 3.94, HBA 5, HBD 1, PSA 64.86, QED 0.69
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cccc(O)c1
InChIKey: OQCKFABCFLAOSG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 4.24, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): CC(C)CNc1nc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc2ccccc12
InChIKey: VWKCTYPQOUZHCI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 454.6, ALogP 3.38, HBA 7, HBD 2, PSA 90.46, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: MVESVMLUNJTASI-GIYDNNGJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.59, ALogP 3, HBA 8, HBD 3, PSA 122.47, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccco3)C2)cc1
InChIKey: SHUCWWLORPYDRA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 510.39, ALogP 6.38, HBA 5, HBD 1, PSA 84.14, QED 0.44
Compound (SMILES): CCCCC(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: VJJYZGMQBJHIFM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 50280 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.53, ALogP 3.21, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccccn2)CCc2cc(O)ccc21
InChIKey: GHZCZSPTTZWOSS-FMIVXFBMSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 251.28, ALogP 3, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C(=O)c2ccccc2)C1
InChIKey: BNGLGNLIUDZWDT-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 2.77, HBA 5, HBD 0, PSA 58.44, QED 0.68
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(N)n2)c1Cl
InChIKey: QCGVVQQTVSMBOE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 393.23, ALogP 3.58, HBA 8, HBD 2, PSA 108.07, QED 0.68
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: HDBIRBUHIXXLDF-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 383.45, ALogP 3.34, HBA 7, HBD 2, PSA 123.15, QED 0.75
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: JWPYZYBMSBDDCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.46, ALogP 3.84, HBA 8, HBD 3, PSA 105.57, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccccc2C(F)(F)F)cc1
InChIKey: RJMJVAFQMNKPLV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 403.36, ALogP 4.21, HBA 4, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): COc1cc(Nc2nc(CNCc3ccccc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: JKSSZSSHEYBEPE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 495.58, ALogP 5.68, HBA 7, HBD 3, PSA 93.32, QED 0.23
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(-c3ccc(Cl)s3)c12
InChIKey: NHFVAGAOXBUUBZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.78, ALogP 5.51, HBA 7, HBD 3, PSA 96.76, QED 0.26
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(-n5cc(-c6ccc(F)c(F)c6)nn5)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: OZUGZULLHYRSTF-UEIGIEMISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2-mediated ATPase activity preincubated for 2 mins followed by ATP addition and measured after 20 mins by colorimetric assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 709.66, ALogP 3.67, HBA 11, HBD 4, PSA 155.9, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@H](c3ccccc3)CCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O
InChIKey: GFOVXAUJTBRTIG-UTUCMRGLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 2143.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N(C)C)CC1
InChIKey: SPCVIFVPSGHXET-LUGTWXOSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 545.04, ALogP 2.43, HBA 10, HBD 3, PSA 121.31, QED 0.43
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)c6ccco6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AYSLQEBEPMTGDT-VGZJDSHJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.85, ALogP 7.74, HBA 5, HBD 2, PSA 105.84, QED 0.32
Compound (SMILES): c1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: LCTKPIIYTLCURX-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.55, ALogP 4.08, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: KFCLTULBYCCZBG-LTJJNQLXSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant WDR5 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 998.14, ALogP 5.82, HBA 11, HBD 6, PSA 209.17, QED 0.07
Compound (SMILES): CCc1ccc(C2=C(O)C(=O)C(c3ccc(CC)cc3)=C(O)C2=O)cc1
InChIKey: JTTAVDAEVCLLLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase (unknown origin)
Measurement: IC50 = 30.18 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.4, ALogP 4.2, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): O=C(O)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: UFPSVHXBUFUIBQ-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 250.19, ALogP 0.98, HBA 4, HBD 3, PSA 103.28, QED 0.74
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: KGYMZHTZFBOJSY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 421.57, ALogP 4.77, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2ccccc2Cl)CC3=O)[C@@H](O)C1
InChIKey: IFUXOVRDQZEGPB-FWGPOVQZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 403.86, ALogP 3.24, HBA 6, HBD 3, PSA 90.23, QED 0.71
Compound (SMILES): Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cc(C(F)(F)F)c(N3CCOCC3)cc12
InChIKey: KUBGCTZZRWSNPA-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 455.48, ALogP 5.15, HBA 6, HBD 1, PSA 74.07, QED 0.59
Compound (SMILES): N#Cc1ccc(Oc2ccc3[nH]nc(-c4ccncc4)c3c2)c(C#N)c1
InChIKey: NPUPJCWNSCWJMH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 337.34, ALogP 4.16, HBA 5, HBD 1, PSA 98.38, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: BUNJEMWXCCVMKI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.44, ALogP 6.23, HBA 4, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): N[C@@H]1C[C@@H]1c1cc(F)ccc1F
InChIKey: GKCSCAZEVIMQGV-VXNVDRBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 169.17, ALogP 1.78, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): COc1cc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: KEILXRPGGJRYAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 485.54, ALogP 3.85, HBA 7, HBD 1, PSA 103.45, QED 0.55
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: OEDKOGQVVSSEPE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 127.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.87, ALogP 5.88, HBA 6, HBD 2, PSA 62.73, QED 0.44
Compound (SMILES): COc1cc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: YOMLXNSGACNELZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): CCc1cc2ncc(CN3CC4(CCN(c5ccc(C(=O)NC)nc5)CC4)C3)cc2[nH]c1=O
InChIKey: RFJVUEIXGZRLJU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.56, ALogP 2.34, HBA 6, HBD 2, PSA 94.22, QED 0.62
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(C)c(Cl)c1
InChIKey: LDRWCOLALVSFHP-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 482.95, ALogP 0.7, HBA 10, HBD 3, PSA 156.69, QED 0.46
Compound (SMILES): COc1cccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3ccc([N+](=O)[O-])cc3)cn2)c1
InChIKey: RHNUQUBOFJPVQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.48, ALogP 3.36, HBA 8, HBD 0, PSA 124.76, QED 0.18
Compound (SMILES): CC(C)(C)c1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: WXXWFDAIPNTEBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 725.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 482.54, ALogP 4.83, HBA 8, HBD 3, PSA 105.57, QED 0.36
Compound (SMILES): NC(=O)c1ccc(OCc2cncs2)cc1
InChIKey: QVXUTHMJYRUHJT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.28, ALogP 1.82, HBA 4, HBD 1, PSA 65.21, QED 0.88
Compound (SMILES): Cc1c(Br)cn(CCCc2cn(CCCn3c(C)c(Br)cc(C(=O)NC4CCCCCC4)c3=O)nn2)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: IVYCEOKSLCHODE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of froskolin-stimulated cAMP accumulation incubated for 90 mins by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 803.64, ALogP 6.83, HBA 9, HBD 2, PSA 132.91, QED 0.19
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(-c2ccccc2)cc1
InChIKey: VCDMFLZHZJGGNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 429.63, ALogP 6.25, HBA 2, HBD 2, PSA 27.3, QED 0.47
Compound (SMILES): N#Cc1ccc(-n2ccc(NC(=O)Nc3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: OPMPANWJHTUALE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.31, ALogP 4.55, HBA 4, HBD 2, PSA 82.74, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCC3CC3)cc3c1[C@H](C2)N(C)CC3
InChIKey: UBTWSKFVLXHLNQ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.5, ALogP 4.25, HBA 5, HBD 0, PSA 40.16, QED 0.73
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: ZQCJVWMIJVNZDT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 583.78, ALogP 6.2, HBA 9, HBD 1, PSA 116.07, QED 0.21
Compound (SMILES): CCOC1CCCc2c1[nH]c(=O)c(C#N)c2-c1ccc(C)cc1
InChIKey: NFSBJMHRTLAHLX-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 308.38, ALogP 3.64, HBA 3, HBD 1, PSA 65.88, QED 0.94
Compound (SMILES): N[C@@H]1C[C@@H]1c1c(OCc2ccccc2)ccc(F)c1F
InChIKey: VURZVOFQNXOSDX-WCQYABFASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: OYZJFDXZVUZWDE-XNIJJKJLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 13020 nM (pChEMBL 4.880000114440918)
Descriptors: MW 440.87, ALogP -0.34, HBA 10, HBD 4, PSA 165.48, QED 0.41
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(cc(C4CCOCC4)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIKey: RJAZVGFZTDXJBX-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.57, ALogP 5.67, HBA 5, HBD 1, PSA 71.89, QED 0.45
Compound (SMILES): C=Cc1cc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)ccn1
InChIKey: BGTXKDCYBOSTRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.37, ALogP 2.84, HBA 6, HBD 1, PSA 82.51, QED 0.57
Compound (SMILES): C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNCCOCCOCCOCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
InChIKey: MGXDQTAACPKWJY-BGVLZMLFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 787.93, ALogP 3.89, HBA 10, HBD 2, PSA 152.39, QED 0.12
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc(/C=C/C(=O)NO)cc3)c2n1
InChIKey: HADMBUXJGCALMH-BQYQJAHWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 3587.5 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.38, ALogP 2.24, HBA 8, HBD 3, PSA 132.09, QED 0.28
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccccn5)CC4)C3)c2cc1OC
InChIKey: FUABZNQUXURVFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 434.54, ALogP 2.69, HBA 8, HBD 0, PSA 66.85, QED 0.59
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cccc(OS(=O)(=O)F)c3)[nH]c2c1=O
InChIKey: FIBQKUPHJMQEDF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.35, ALogP 1.08, HBA 7, HBD 2, PSA 126.91, QED 0.65
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3ccccc3[nH]2)c1C
InChIKey: LKIAGDXXTUNUQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 1033.5 nM (pChEMBL 5.989999771118164)
Descriptors: MW 253.31, ALogP 3.38, HBA 2, HBD 2, PSA 61.54, QED 0.69