lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2ccc(Cl)cc2)cc1
InChIKey: QBWOOJYXKCSJKA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.92, ALogP 3.42, HBA 4, HBD 1, PSA 73.36, QED 0.81
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: YAJUREDVHDQEOI-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97571
Assay: Inhibition of calpain-1 in rat hippocampal slices assessed as prevention of NMDA-induced spectrin cleavage preincubated for 30 mins followed by NMDA addition measured after 5 hrs by Western blot analysis
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 439.48, ALogP 2.33, HBA 6, HBD 2, PSA 119.97, QED 0.41
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(Br)cc3)CC2)nc2ccsc12
InChIKey: WLNYBCNYRIJPAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 >= 766 nM (pChEMBL 6.116000175476074)
Descriptors: MW 562.54, ALogP 7.25, HBA 7, HBD 2, PSA 82.86, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1
InChIKey: KPBZIPBVCXKOPG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 276.34, ALogP 4.25, HBA 1, HBD 2, PSA 40.81, QED 0.58
Compound (SMILES): COC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(OC)c(OC)cc2C1=O.[Br-]
InChIKey: SKRBTKGOMBZKFY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 446.52, ALogP 3.73, HBA 5, HBD 0, PSA 65.71, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NRLQKQCDACMYGN-BWNODLHQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1053.23
Compound (SMILES): COc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: FSWRFYJQOQFQCK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.23, ALogP 3.95, HBA 4, HBD 3, PSA 87.66, QED 0.27
Compound (SMILES): COc1ccc(-c2c[nH]c(C(C)(C)N)n2)cc1
InChIKey: SDCXTUBNZMRVIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Cy3B-labeled ligand binding to recombinant human ERG expressed in HEK293 cells by fluorescence polarization method
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 231.3, ALogP 2.28, HBA 3, HBD 2, PSA 63.93, QED 0.85
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)nn2c1N(C)c1ccc(C#N)c(-c2ccc(F)cc2)n1
InChIKey: WNHWUMMOLAOQGT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: Compound IC50 values are determined in a fluorescent hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal. 10 uL of a dilution series of compound, starting from 20 uM highest concentration, dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 ug/mL or 0.64 ug/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 uL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 uL of 0.75 uM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 568.66, ALogP 3.51, HBA 9, HBD 1, PSA 113.89, QED 0.36
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1
InChIKey: GCJWCPYQXHZURA-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 CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.94, ALogP 4.03, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(Br)cc1
InChIKey: AFBZFDDDWFHTLC-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.19, ALogP 3.69, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: LZCSSPZTUKRASV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 375.41, ALogP 3.5, HBA 5, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): COc1ccc(F)cc1[C@@H]1C[C@H]1CNCc1cccs1.Cl
InChIKey: NKPTUWGARNSUGX-YECZQDJWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 291.39, ALogP 3.79, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCCCC3)n2)CC1
InChIKey: FAFWJJGMZMOPIP-KRWDZBQOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.93, ALogP 3.85, HBA 7, HBD 2, PSA 121.93, QED 0.54
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccc(Cl)cc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: OPVLILNLYPASRU-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 338.75, ALogP 0.57, HBA 4, HBD 4, PSA 129.72, QED 0.63
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(Nc3cccc(S(=O)(=O)N(C)C)c3)nc2N1C1CCN(C)CC1
InChIKey: YASLYSYFZMRWKD-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (67 to 152 residues) (unknown origin) using acetyl-histone H4 as substrate after overnight incubation by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.62, ALogP 2.34, HBA 7, HBD 1, PSA 89.09, QED 0.71
Compound (SMILES): CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: KWUFJAABZPUKTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 577.66, ALogP 5.81, HBA 5, HBD 2, PSA 94.46, QED 0.28
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)c(F)c1)N1CCOCC1
InChIKey: OIRBOBDCMVNWKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.38, ALogP 2.03, HBA 8, HBD 1, PSA 97.54, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: VAYHWGJKUOSHOE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.56, ALogP 4.66, HBA 5, HBD 1, PSA 54.04, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cncnc4)cc3n2)C[C@H](C)O1
InChIKey: YTUMHZNWOGDSNT-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.52, ALogP 2.6, HBA 9, HBD 0, PSA 76.5, QED 0.65
Compound (SMILES): CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: MSYSXAOSMCNJKL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 308.35, ALogP 1.84, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): CC(CCCCCC(=O)NO)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: RTLKDFQWSQARBW-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) in presence of ATP
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 342.4, ALogP 2.84, HBA 6, HBD 3, PSA 108.72, QED 0.33
Compound (SMILES): Cc1ccccc1Cc1ccc(N2CC[C@H](C)[C@H]2CC(=O)O)cc1
InChIKey: ZRPLJOGDSJGXEZ-OXJNMPFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 323.44, ALogP 4.28, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C)c1O
InChIKey: ODRZQEOGZSKHFG-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 386.9, ALogP 3.85, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): COCCOc1ccc(C(=O)OC)cc1NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIKey: NZDYBPFEUARSQN-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 471.59, ALogP 5.23, HBA 6, HBD 1, PSA 83.09, QED 0.36
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Cl)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: SGJDIPHHTWORQM-VGSWGCGISA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 385.91, ALogP 4.5, HBA 3, HBD 0, PSA 11.41, QED 0.65
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCCC3)cc2N1
InChIKey: CHNHVYIPLUZXRO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.42, ALogP 3.22, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cncc(F)c2)nn1
InChIKey: ZLWGSRCTFMLHPP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 422.42, ALogP 1.5, HBA 7, HBD 1, PSA 108.39, QED 0.73
Compound (SMILES): CCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: ZLMFZZNLVHHKFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 371.46, ALogP 2.88, HBA 6, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: SFPMPPAHFSFNNH-VMDGZTHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta-opioid receptor in Wistar rat brain membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 100.8 nM (pChEMBL 7)
Descriptors: MW 532, ALogP -0.73, HBA 6, HBD 8, PSA 212.52, QED 0.13
Compound (SMILES): c1ccc(Cc2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: VMYNFFQXYNOIEA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HRG stimulated erbB2 phosphorylation in human MCF-7 cells preincubated for 90 mins followed by HRG addition for 5 mins by ELISA method
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 290.33, ALogP 3.13, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3cccc(CO)c3)c12
InChIKey: VWQRYITYQPASHS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.28, ALogP 1.57, HBA 5, HBD 3, PSA 111.61, QED 0.65
Compound (SMILES): CN(C1CCN(c2nc(N)n[nH]2)CC1)S(=O)(=O)Cc1ccc(Br)cc1
InChIKey: JTYOELANFQSJFI-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.34, ALogP 1.58, HBA 6, HBD 2, PSA 108.21, QED 0.75
Compound (SMILES): COc1cccc2c1CCC(C[N+](C)(C)C)C2.O=C[O-]
InChIKey: ICEADLZLDPWHPW-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.36, ALogP 2.51, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): CN(c1cnn(C)c1)c1nc([C@@](C)(c2ccc(-c3cnc(N)nc3)cc2)C2CC2)no1
InChIKey: BZRIHEFHKJEVDF-QFIPXVFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 416.49, ALogP 3.33, HBA 9, HBD 1, PSA 111.78, QED 0.51
Compound (SMILES): C/C=C/C(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: KWJJKUUEALLLPG-JRBALWBOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIKey: TWTFYZVOMVJLGE-AREMUKBSSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of amyloid beta binding to RAGE (unknown origin) by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 505.66, ALogP 5.03, HBA 6, HBD 2, PSA 93.89, QED 0.24
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: UCJMEBRVFBKBSE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.67, ALogP 4.94, HBA 8, HBD 0, PSA 94.6, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NO)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: KNERULXWBNHIGT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): COC1=CC(=O)C(=O)C(CCCCCCCCCCCO)=C1OC
InChIKey: MBKSIONPOPLZQQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): Cn1ncc(NCc2ccccc2)c(Cl)c1=O
InChIKey: JATQFCGMMLNIJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.7, ALogP 2.05, HBA 4, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): COc1cc2nc(N(C)CC(C)(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: OPOCBCGSTOFGIL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.56, ALogP 3.64, HBA 7, HBD 1, PSA 62.75, QED 0.79
Compound (SMILES): Cc1cc([C@@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1
InChIKey: TXIOKRWXRUIBEA-LJQANCHMSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 371.44, ALogP 3.61, HBA 5, HBD 0, PSA 63.39, QED 0.54
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncc3)[nH]2)c1
InChIKey: QHMDGFUUSLLYGF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 414.47, ALogP 3.42, HBA 6, HBD 3, PSA 104.82, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIKey: RYJWPUXSUMMTIQ-FQEVSTJZSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.53, ALogP 2.84, HBA 7, HBD 0, PSA 68.42, QED 0.64
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: RLPIOUQPDRLZLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.18, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3ncccc23)cc1
InChIKey: FBAMZGIGIXSVJK-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human N-terminal Strep2-tagged HDAC11 (1 to 347 residues) expressed in baculovirus infected insect cells using Boc-Lys(TFA)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): c1cc(-c2cn(CCCN3CCOCC3)c3cnccc23)ccn1
InChIKey: MQUXYZGRXPUJHZ-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Induction of nuclear translocation of human GFP-tagged NFATc1 expressed in virus infected primary human skeletal muscle myoblasts after 3 hrs by DAPI staining based assay
Measurement: EC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 322.41, ALogP 2.82, HBA 5, HBD 0, PSA 43.18, QED 0.72
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: ZHMXKSBYYQERTH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 291.31, ALogP 3.55, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: ANGTYJQSMCLDLI-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.42, ALogP 4.87, HBA 1, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)c1ccccc1
InChIKey: AZRYWRIZWVORFG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) (458 to 765 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.36, ALogP 4.19, HBA 3, HBD 3, PSA 78.01, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: DKKPYCKVSZFJSD-OUZQGACWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1043.33
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2cccc(F)n2)n1
InChIKey: TWJCQHMUHQCNGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CC)c1=O
InChIKey: WQMYRNFZGIEUNQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine receptor A1 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 491.55, ALogP 2.24, HBA 9, HBD 1, PSA 120.04, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)c1cccnc1
InChIKey: APPYBWJFDGPAAH-GQCTYLIASA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 245.23, ALogP 3.26, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)N2)c1
InChIKey: CAUAFWWOMUGIMM-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of exendin-4-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 518.8, ALogP 4.38, HBA 6, HBD 2, PSA 88.48, QED 0.5
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-c3cnc(C)o3)c2)cc1
InChIKey: KYKZKLOOOYLRIT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 265.32, ALogP 3.6, HBA 4, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCN1CCCCC1
InChIKey: SUCBPGDIKUCNLJ-ACCUITESSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 380.49, ALogP 4.21, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)CC
InChIKey: AJSWWDBSWUQXGP-JDARXXOZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1027.37
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(F)c1
InChIKey: LCUYAMKESYPQRA-LOLKONATSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 600.45, ALogP 6.26, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): Cl.NCCCN1N=C(CCc2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: HXXCRAIQIQFAQT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 504.63, ALogP 6.19, HBA 4, HBD 2, PSA 82.16, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(CN(C)C)c(O)c(CN(C)C)c1)O2
InChIKey: HQRGSPXWVPUWHA-NKVSQWTQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.49, ALogP 3.15, HBA 7, HBD 1, PSA 71.47, QED 0.7
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(C(=O)NC4CC4)ccc3C)cc1CC2
InChIKey: QEEDBJSJBOWWEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.54, ALogP 4.32, HBA 4, HBD 3, PSA 87.3, QED 0.54
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: RQHWXFMDLINVRK-FGTMMUONSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 455.49, ALogP 1.67, HBA 5, HBD 5, PSA 172.81, QED 0.27
Compound (SMILES): Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1
InChIKey: NNUKCIPJCGVOKK-LLVKDONJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl: 10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2009, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM).
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 436.83, ALogP 3.8, HBA 6, HBD 0, PSA 76.8, QED 0.61
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccnc(NCc2ccccc2)c1
InChIKey: LFOORNKFFJZBSP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.59, ALogP 5.31, HBA 7, HBD 3, PSA 96.76, QED 0.22
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: RIDKTDMXJSXQEJ-ATIYNZHBSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 431.58, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): COc1cccc(-c2ncccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: SEQVCZOGEGSJLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 4.92, HBA 4, HBD 0, PSA 47.9, QED 0.49
Compound (SMILES): CC(=O)N1C[C@@H](C)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: LDDBFWKVTAJCPF-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 451.92, ALogP 2.87, HBA 7, HBD 1, PSA 120.62, QED 0.64
Compound (SMILES): CC1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3C(C)[C@@H]12
InChIKey: MWEAKHOVJKHXJC-FVZYHINPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetyl-(beta-methyl)thiocholine as substrate pretreated for 30 mins followed by substrate addition after 25 mins by spectrophotometric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 335.45, ALogP 5.72, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): Cc1cc(C)c(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cn1
InChIKey: FUOAPNITGXPNAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 376.44, ALogP 4.31, HBA 5, HBD 0, PSA 62.04, QED 0.68
Compound (SMILES): Cn1ncnc1COc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1
InChIKey: ILGNZEWOZLMYHC-OAHLLOKOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 406.45, ALogP 1.01, HBA 9, HBD 1, PSA 127.88, QED 0.67
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1.Cl.Cl
InChIKey: VZEFGPJSAPUASC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.68, ALogP 5.41, HBA 5, HBD 0, PSA 59.5, QED 0.44
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCCC(N(C)C)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: CFTSISKJVGZBFM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 434.5, ALogP 2.79, HBA 8, HBD 0, PSA 100.42, QED 0.59
Compound (SMILES): CC(C)N(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIKey: XPICPMLLPSXQEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.58, ALogP 4.48, HBA 7, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): COc1ccccc1C[N+](C)(C)C.[I-]
InChIKey: RFOTVPABTCCACF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 180.27, ALogP 1.9, HBA 1, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(N)(=O)=O)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: FTDANXPNKJENKV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 486.48, ALogP 0.05, HBA 7, HBD 3, PSA 153.35, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: QESCDVPTQCSNHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 588.68, ALogP 4.43, HBA 10, HBD 3, PSA 151.33, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)c1
InChIKey: CZLAUPDQTKGVOR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 519.99, ALogP 4.54, HBA 8, HBD 2, PSA 107.37, QED 0.31
Compound (SMILES): Cc1cc2cnccc2cc1NC(=O)NCC(=O)N1CCCC1
InChIKey: YQQBSHGULIRAED-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Binding affinity to beta galactosidase fused human PRMT3 (211 to 531 residues) expressed in human A549 cells after 6 hrs by InCELL hunter assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 312.37, ALogP 2.29, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccc(F)cc12
InChIKey: FJOGCOQDUBZENL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.6, ALogP 3.99, HBA 9, HBD 2, PSA 101.02, QED 0.43
Compound (SMILES): CN1C(=O)[C@H](CCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: DWZOJIGWAWDPSO-RTMXLORFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.25, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CO[C@@H]1C2C(=O)c3c(O)c4c(c(CC=C(C)C)c3O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(/C)C(=O)O)OC2(C)C)O[C@](C)(CCC=C(C)C)C=C4
InChIKey: WRIWCDIPAFGNEY-ZWVRDZOUSA-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 pNPP as substrate by Dixon plot analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 660.8, ALogP 6.94, HBA 8, HBD 2, PSA 128.59, QED 0.21
Compound (SMILES): CS/C(N)=N\C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FTPBZQMMOCVKDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 562.12, ALogP 5.72, HBA 4, HBD 1, PSA 100.48, QED 0.25
Compound (SMILES): COc1ccc(C[C@H]2CC[C@](O)(CC(=O)Nc3ccc4[nH]c(=O)oc4c3)CC2)cc1
InChIKey: HBNNKHBYHVGCHD-PAVFIEEWSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.47, ALogP 3.62, HBA 5, HBD 3, PSA 104.56, QED 0.58
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UZSIHJHCGRDKSB-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481.8
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCC(O)CC1
InChIKey: OOEUKIAOGVHXPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 3.87, HBA 4, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)cc(CCCC(=O)O)n2S(=O)(=O)c1ccccc1
InChIKey: LHINNMZIQFJVNI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.43, ALogP 3.59, HBA 4, HBD 1, PSA 76.37, QED 0.73