lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccccn4)c3n2)CC1
InChIKey: NLVLEGFDJHHZOK-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 476.5, ALogP 2.73, HBA 9, HBD 2, PSA 103.68, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1
InChIKey: GWVMSTFAQOHEOM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.57, ALogP 5.03, HBA 3, HBD 0, PSA 53.51, QED 0.55
Compound (SMILES): Clc1ccccc1-c1n[nH]c2c1CCNCC2
InChIKey: SWPLMYMLMXUMHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 247.73, ALogP 2.42, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F
InChIKey: YIYWIIQFTVKZTC-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells expressing wild type KRAS assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 483.42, ALogP 6.22, HBA 4, HBD 1, PSA 33.09, QED 0.37
Compound (SMILES): CN(Cc1ccccc1OCCC[C@@H]1C[C@H]1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: SCHIHSWLJKKKDG-IFMALSPDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPARdelta LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.5, ALogP 5.1, HBA 4, HBD 1, PSA 79.98, QED 0.45
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: BFVLCIHOPGYKNE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as assessed as reduction in Km for glucose in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 622.74, ALogP 5.74, HBA 9, HBD 1, PSA 119.53, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c(CCNCCCc1ccc(Cl)cc1)cn2C
InChIKey: OAPSHTDLDAWCTB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb69-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 356.9, ALogP 4.61, HBA 3, HBD 1, PSA 26.19, QED 0.6
Compound (SMILES): O=C1NCCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: XZZASUAWQQKFQK-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 359.38, ALogP 2.85, HBA 3, HBD 2, PSA 57.5, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2F)c(-c2ccccc2)c1C(F)F
InChIKey: QSCJTXGBIGPLDY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 519.45, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.27
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2C1=NN1CCOCC1
InChIKey: DUOXOFCGMLDLBD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 315.25, ALogP 1.57, HBA 5, HBD 1, PSA 63.16, QED 0.9
Compound (SMILES): O=C(Cn1cc(Cl)c2ncc(-c3ccc(F)c(F)c3)cc21)N1CC(F)(F)C1
InChIKey: YECWBUNINJUDHV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalian cells assessed as inhibition of glutamate/glycine-induced intracellular calcium flux pretreated for 5 mins followed by glutamate/glycine addition measured after 5 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.76, ALogP 4.11, HBA 3, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: OOSGOXWXXKQZCQ-LSDHQDQOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 727.95, ALogP 8.5, HBA 9, HBD 2, PSA 124.04, QED 0.08
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCC(c3ccc(Cl)cc3)CC1)C2
InChIKey: HKEJCVZPKVGQNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 409.96, ALogP 4.12, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(C)(O)CNC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: XUCORPNQMQOUMD-HNNXBMFYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells by receptor transactivation assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): COc1ccc(C(C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(O)no2)cc1
InChIKey: DSPIRKOGNQDWIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 489.55
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(C(F)c2cncnc2)cc2cccnc12
InChIKey: NOAATVRULKQPJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.35, ALogP 3.87, HBA 5, HBD 1, PSA 80.66, QED 0.58
Compound (SMILES): N#Cc1ccnc(N2C(=O)OC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3cccc(Cl)c32)n1
InChIKey: CRCUTXNPRFKJRU-ZTOMLWHTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 610.98, ALogP 4.25, HBA 7, HBD 1, PSA 128.52, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1
InChIKey: LCMSWEQBIYJZPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 1764 nM (pChEMBL 5.75)
Descriptors: MW 399.48, ALogP 1.71, HBA 8, HBD 2, PSA 109.5, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1
InChIKey: MAFKIMUMIZAEEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 523.57, ALogP 5.29, HBA 8, HBD 3, PSA 115.29, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5ccccc5)C3O4)cc2)cc(OC)c1
InChIKey: MFOSMBGGXTXAAV-CMDGGOBGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.67, ALogP 6.44, HBA 7, HBD 1, PSA 91.29, QED 0.18
Compound (SMILES): OCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: CHJNEMUDJJDONV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 465.6, ALogP 3.7, HBA 9, HBD 3, PSA 100.36, QED 0.39
Compound (SMILES): N#C[Se]CCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SSDPRLZRABLZQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.4
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIKey: ADPMQZBIFBQBIR-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 541.54, ALogP 2.5, HBA 10, HBD 3, PSA 123.81, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCCNC(C)=O)cc1
InChIKey: LJUYKZMKWAZTDA-WUFINQPMSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 556.71, ALogP 5.08, HBA 5, HBD 2, PSA 100.1, QED 0.27
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CS(C)(=O)=O)CN3S(C)(=O)=O
InChIKey: PCQOPPOYJPHFQB-BBRMVZONSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 524.59, ALogP 2.87, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): C=CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: CJSCRZQGMXCHFS-VHSSKADRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYW9
Assay: Displacement of [3H]DAMGO from MOR in monkey brain cortex membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: DOQIAUOAJLSPND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.5, ALogP 3.77, HBA 6, HBD 0, PSA 85.16, QED 0.44
Compound (SMILES): C[C@@H]1SC(c2ccco2)=N[C@H]1CO
InChIKey: FLXRMDBEHARLHW-BQBZGAKWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.26, ALogP 1.52, HBA 4, HBD 1, PSA 45.73, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: ZRPZPNYZFSJUPA-UHFFFAOYSA-N
Target: Quinone oxidoreductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q08257
Assay: Covalent binding affinity to CRYZ at Cys45 residue in human NCI-H358 cells assessed as reduction of log2 H/L ratio for tryptic peptide VHACGVNPVETYIR incubated for 4 hrs followed by cell lysis and subsequently labelled with light thiol probe N-((S)-18-iodo-11-isopropyl-10,13,17-trioxo-3,6-dioxa-9,12,16-triazaoctadecyl)-6-((4R,5S)-5-methyl-2-oxoimidazolidin-4-yl)hexanamide and heavy thiol probe 4 for 1 hr under dark conditions followed by tryptic digestion for overnight and measured by discovery ABPP based nano LC-MS/MS analysis
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 430.84, ALogP 3.77, HBA 5, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3nccc(NCc4cccc(Br)c4)c3c2c1
InChIKey: WNIMGBYJJBDBEY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human GST-tagged IGF1R expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.23, ALogP 5, HBA 4, HBD 2, PSA 83.85, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CC(=O)O)cc2)cc1
InChIKey: SBPHMLJEBLNVAI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 350.44, ALogP 5.14, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Oc1cc(Cl)ccc1NC(=S)Nc1ccc2[nH]ccc2c1
InChIKey: SFSZUMBFIBZUDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human purified MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 317.8, ALogP 4.34, HBA 2, HBD 4, PSA 60.08, QED 0.42
Compound (SMILES): CC[Si](CC)(CC)c1ccc(N2[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)CC[C@H]2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1
InChIKey: CZTPXCSBMCSWAB-JSHGGYKJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 6a infected in human HuH7 replicon cells expressing HCV genotype 1b chimeric replicon assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.445 nM (pChEMBL 9.350000381469727)
Descriptors: MW 952.28
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: JFJONEHAHATTFQ-OAHLLOKOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): O=C(c1cncnc1)c1cc(C(=O)Nc2ccc(F)cn2)c2ncccc2c1
InChIKey: RUABZPGRDIJZHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.35, ALogP 3.04, HBA 6, HBD 1, PSA 97.73, QED 0.55
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccccc4C)c3c2)cc1
InChIKey: DNFSPSZIHZSXGG-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.04, ALogP 6.97, HBA 5, HBD 1, PSA 63.69, QED 0.25
Compound (SMILES): Cl.O=C(NCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1
InChIKey: MCCUFODSHVSQEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.46, ALogP 2.79, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): CC(=O)N1CCN(Cc2cccc(C)c2)c2ccccc21
InChIKey: GJDUNGUDLCUYKF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.37, ALogP 3.37, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cc2oc3ccc(O)cc3c(=O)c2c(O)c1CC=C(C)C
InChIKey: LDJAEMRUKSAODL-CPNJWEJPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by Dixon plot analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 448.56, ALogP 6.94, HBA 5, HBD 2, PSA 79.9, QED 0.29
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cncc(-c3ccncc3)c2)c1
InChIKey: LKFCVRWEERLVQB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 371.42, ALogP 2.96, HBA 6, HBD 1, PSA 90.41, QED 0.72
Compound (SMILES): CC(=O)N1CC(C)N(Cc2ccccc2)c2ccccc21
InChIKey: GDVBEYMBIGHISG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.37, ALogP 3.45, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(c1cnc2ccc(Cl)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1
InChIKey: ALEOSAXDAUEICY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.98, ALogP 2.93, HBA 6, HBD 0, PSA 75.21, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ccc3c2)cnc1Cl)c1ccccc1
InChIKey: CXQCIWGEISYBCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 384.85, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(Cl)c4)cc3)c3cnccc32)C1
InChIKey: ONDXAUUTDOFMBH-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.95, ALogP 5.89, HBA 5, HBD 0, PSA 60.25, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CCCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: UHEHOIAFZLHAJN-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 518.63
Compound (SMILES): O=C(Cc1ccc(OCC(F)(F)F)nc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: JQAPPDSVWXLUJA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.35, ALogP 3.73, HBA 5, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
InChIKey: FCMNXGJPIJFWQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 659.67, ALogP 5.44, HBA 8, HBD 2, PSA 126.9, QED 0.28
Compound (SMILES): Nc1nc(Nc2cn[nH]c2)nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)n1
InChIKey: RNKSOQFLWVJNQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 484.5, ALogP 3.4, HBA 9, HBD 4, PSA 147.63, QED 0.29
Compound (SMILES): CC(O)(C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1)CC1CCCCC1
InChIKey: ZJPPBOPPXGYNJO-PCEFODJASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at recombinant human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level measured at 3 secs time interval by fura-2-AM dye based fluorescence assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 454.61, ALogP 4.42, HBA 7, HBD 2, PSA 99.96, QED 0.4
Compound (SMILES): N#Cc1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: ZNEHERHXSWIHCW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as induction of cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 455.54, ALogP 4.25, HBA 7, HBD 2, PSA 138.81, QED 0.48
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCN)c1
InChIKey: YUXVYCQJBTYWCS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 279.38, ALogP 1.38, HBA 4, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)c1
InChIKey: GVANVBQPWRGWKR-YPKPFQOOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 479.34, ALogP 2.31, HBA 6, HBD 3, PSA 130.72, QED 0.57
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CC[C@@H](NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: GDCHJMMCVLIZFC-GASCZTMLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.61, ALogP 2.27, HBA 11, HBD 2, PSA 136.39, QED 0.43
Compound (SMILES): CCCCCCn1cnc2c(Nc3ccc(Cl)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: QYMYVDVIXGVLGX-UAPYVXQJSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 442.01, ALogP 5.49, HBA 7, HBD 3, PSA 93.68, QED 0.38
Compound (SMILES): COCCNC(=O)c1ccc(-c2cc(C3=NN(C4CCCCCC4)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)cc1
InChIKey: NVSDVVIYVGGEJU-RRPNLBNLSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 529.68, ALogP 5.59, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COC(=O)c1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cc1
InChIKey: WMWOPFSJDLGPLK-ZDUSSCGKSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.32, ALogP 5.99, HBA 6, HBD 1, PSA 90.66, QED 0.34
Compound (SMILES): CC(C)CCN1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)SCF)C1
InChIKey: CZJZTTKHGBWDAL-OOXXBYQCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 525.68, ALogP 5.07, HBA 5, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): Nc1ccc2[nH]c3nccc(NCc4cccc(Br)c4)c3c2c1
InChIKey: SBIIUARDJDQWEN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human GST-tagged IGF1R expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.25, ALogP 4.67, HBA 3, HBD 3, PSA 66.73, QED 0.46
Compound (SMILES): Cn1cncc1C(O)(c1cccnc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: LHHPQWNAXUSMSF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to 1635 residues) expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.35, ALogP 5.62, HBA 5, HBD 1, PSA 63.83, QED 0.35
Compound (SMILES): CN(C)c1ccc(C2C(C#N)=C(N)N=C3SC(=S)NN32)cc1
InChIKey: VUJPCCOLZVFOBF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 330.44, ALogP 1.7, HBA 7, HBD 2, PSA 80.68, QED 0.8
Compound (SMILES): Nc1nc(N2CCC(N3C[C@@H]4C[C@@H](O)CN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: ADXOZOVNROKIEM-GBESFXJTSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse CHIT1 using 4-methylumbelliferyl beta-D-N,N',N'' triacetylchitotrioside as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.97, ALogP 1.37, HBA 7, HBD 3, PSA 97.54, QED 0.67
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2)c1
InChIKey: FGBXLDOFGLKHKZ-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 478.53, ALogP 2.82, HBA 5, HBD 5, PSA 140.39, QED 0.2
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1)NO
InChIKey: HVLIOORSMFURQZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.37, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@H]2CCN(S(C)(=O)=O)C2)n1
InChIKey: ARPYBCKNJAEFBL-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccccc2Cl)cc1
InChIKey: IGUMMNSKDYOIFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 268.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.74
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NCNc3n[nH]c(=S)s3)cc2)n1
InChIKey: TVHVKSSKUINSRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.52, ALogP 2.58, HBA 9, HBD 4, PSA 124.69, QED 0.35
Compound (SMILES): COc1ccc(-c2cn(C[C@@H]3NC[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: ULCQBQQZAQOXJM-MJBXVCDLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 290.32, ALogP -0.35, HBA 7, HBD 3, PSA 92.43, QED 0.71
Compound (SMILES): CC(C)CCn1cnc2c(Nc3ccc(O)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: UUAODUOAAGQZHX-JCNLHEQBSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.54, ALogP 4, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(O)CCCN3S(C)(=O)=O
InChIKey: CGWLLLRUYMVMJO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.47, ALogP 3.19, HBA 5, HBD 2, PSA 99.85, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: POWJLFMCKZCSEG-DLKTZTDGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4, 5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by MAO-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1349.56
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccsc23)CC1
InChIKey: HEVYKFASCFEPAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.57, ALogP 3.12, HBA 6, HBD 0, PSA 80.54, QED 0.74
Compound (SMILES): COc1cc2c(cc1-c1cnc3ccc(-c4ccnc5[nH]ccc45)nn13)CNC2
InChIKey: RFGUEGZAUZFMNC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of full-length N-terminal GST-fused human PKC-alpha expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.43, ALogP 3.55, HBA 6, HBD 2, PSA 80.13, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)N[C@@H](Cc4ccccc4)C(=O)Nc4ccccc4OC)c(C(C)C)cc3CC[C@@H]12
InChIKey: JIJVWCYWVTUNJB-BYCKWRNWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CC3)cc2)nc1C
InChIKey: BYWNBAAYIRBHCX-WSDLNYQXSA-N
Target: Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60472
Assay: Inhibition of Escherichia coli UPPS using IPP and FPP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by malachite green phosphate assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 337.45, ALogP 3.09, HBA 4, HBD 3, PSA 87.15, QED 0.35
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1)C(=O)O
InChIKey: HQTQHGVVQYWFJR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha LBD (unknown origin) expressed in HEK293 cells assessed as receptor transactivation after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.34, ALogP 3.27, HBA 5, HBD 1, PSA 93.81, QED 0.56
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: VYDNOKLVKMWEMB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 631.49
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1CC(C)(C)C
InChIKey: BONIRPMJEKDABR-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.35, ALogP 4.13, HBA 3, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1C(=O)CC(NC(=O)c2ccc3ccccc3c2)C1=O
InChIKey: IODIKJYTXTYRCE-QSLFQWCZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.42, ALogP -0.16, HBA 7, HBD 3, PSA 142.11, QED 0.43
Compound (SMILES): N[C@H]1CC[C@@H](NCc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
InChIKey: LZJABIHXXPLMEI-CALCHBBNSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 432.51, ALogP 3.43, HBA 8, HBD 3, PSA 106.05, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(S(C)(=O)=O)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: ZLOZUJAXLMKVNG-VABKMULXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 564.71, ALogP 1.37, HBA 7, HBD 3, PSA 150.98, QED 0.32
Compound (SMILES): CCC(=O)Nc1n[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: BRRMXZJHBNJKLR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 15 mins by fluorescence assay relative to control
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 282.3, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3OCCO3)c2n1
InChIKey: GFFVAKKFWQHFLB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.46, ALogP 0.71, HBA 10, HBD 2, PSA 102.25, QED 0.65
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCCCCCNC(=O)Oc3cccc(-c4ccccc4)c3)cc12
InChIKey: DNZLZYBBBDESQB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 513.64, ALogP 6.24, HBA 4, HBD 3, PSA 92.45, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1
InChIKey: NXVTZWGZZGMQMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 391.41, ALogP 3.22, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC2CCCCC2)cc1
InChIKey: NFOCHEKGCNGGKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.65, ALogP 6.1, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): C=CC(=O)N[C@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: KJRVCMVPIKELBC-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 423.48, ALogP 4.17, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): O=C(NC(CO)Cc1ccccc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RMGBACQDIOIZHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full-length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 60 mins followed by substrate addition and measured after 25 mins by ELISA
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 328.8, ALogP 3.15, HBA 2, HBD 3, PSA 65.12, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccccc1CCNCCOc1cc(F)ccc1Cl
InChIKey: UXCFPMQSYGOBHB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1A-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.86, ALogP 3.09, HBA 4, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2cnn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: YDEAMNDVDPSHIE-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 562.6, ALogP 2.54, HBA 11, HBD 0, PSA 120.5, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)-c1c[nH]c(=O)c3c1c(cn3C)CN2c1ccccn1
InChIKey: MGVZMPLAPFTVQW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 435.51, ALogP 3.34, HBA 6, HBD 2, PSA 100.09, QED 0.51
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2)cc1
InChIKey: SLQMIYBDKPSYGO-YIXHJXPBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.51, ALogP 3.64, HBA 7, HBD 2, PSA 114.7, QED 0.18
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)NCc3ccccc3)cc2)CC1
InChIKey: RQYALAYIYUWXBU-SAIGFBBZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 527.54, ALogP 6.03, HBA 4, HBD 3, PSA 88.69, QED 0.33
Compound (SMILES): O=C([C@@H]1CCCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: ZMUHSHIXPFSFMB-QHCPKHFHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.41, ALogP 5.36, HBA 3, HBD 0, PSA 26.79, QED 0.64