lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C(C)C)cc1
InChIKey: ZTGWRRNARMXKSE-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 393.49, ALogP 3.77, HBA 4, HBD 1, PSA 82.43, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(O)c(C/C=C(\C)CC/C=C(\C)CCC(O)C(C)(C)O)c(=O)o2)cc1
InChIKey: MGSYRNYGQKPWRZ-JRCNGKPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.58, ALogP 5.15, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(O)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: VVUSAETXQZRPDY-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 691.4, ALogP -2.51, HBA 21, HBD 8, PSA 344.09, QED 0.1
Compound (SMILES): NC(=O)c1cc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1Cl
InChIKey: FFJQUJZITPXCNR-UUIJQPLXSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 0.1905 nM (pChEMBL 9.720000267028809)
Descriptors: MW 543.97, ALogP 0.03, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): O=C(O)c1ccc2nc3c(nc2c1)/C(=N\O)c1ccccc1-3
InChIKey: PYABQVKREKYNJT-RGEXLXHISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.27, ALogP 2.54, HBA 5, HBD 2, PSA 95.67, QED 0.41
Compound (SMILES): Nc1nccc(Oc2ccc(Nc3nccc4ccn(-c5ccc(F)cc5)c(=O)c34)cc2F)c1I
InChIKey: VLYCWERLMYAMSM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 583.34, ALogP 5.78, HBA 7, HBD 2, PSA 95.06, QED 0.25
Compound (SMILES): CCc1cccc(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIKey: RPKWQRUGASWUBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D2R, D3R or D4R, grown in a 50:50 mix of DMEM and Ham's F12 culture media, supplemented with 20 mM HEPES, 2 mM L-glutamine, 0.1 mM non-essential amino acids, 1× antibiotic/antimycotic, 10% heat-inactivated fetal bovine serum, and 200 μg/mL hygromycin (Life Technologies, Grand Island, N.Y.) and kept in an incubator at 37° C. and 5% CO2. Upon reaching 80-90% confluence, cells were harvested using pre-mixed Earle's Balanced Salt Solution (EBSS) with 5 μM EDTA (Life Technologies) and centrifuged at 3000 rpm for 10 min at 21° C. The supernatant was removed and the pellet was resuspended in 10 mL hypotonic lysis buffer (5 mM MgCl2.6H2O, 5 mM Tris, pH 7.4 at 4° C.) and centrifuged at 20,000 rpm for 30 min at 4° C. The pellet was then resuspended in fresh EBSS buffer made from 8.7 g/L Earle's Balanced Salts without phenol red (US Biological, Salem, Mass.), 2.2 g/L sodium bicarbonate, pH to 7.4. A Bradford protein assay (Bio-Rad, Hercules, Calif.) was used to determine the protein concentration and membranes were diluted to 500 μg/mL and stored in a −80° C. freezer for later use.
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 457.98, ALogP 4.93, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): N#Cc1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIKey: ZQTJTBWIFLKGEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHOK1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55940 addition and measured after 90 to 180 mins by PathHunter assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 396.44, ALogP 6.85, HBA 2, HBD 1, PSA 39.58, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: YHMWIYWVOICDAW-QXMAQKLNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 2380.76
Compound (SMILES): O=C(Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: IXAGNBDAEITJFJ-ZHACJKMWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 29890 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.4, ALogP 2.53, HBA 6, HBD 1, PSA 98.13, QED 0.66
Compound (SMILES): COc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1
InChIKey: HIPUWEMPILZAMH-CPSFFCFKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.29, ALogP 3.2, HBA 8, HBD 1, PSA 101.85, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(NC(=O)Cc4ccccc4)c3c2)cc1OC
InChIKey: WVACAFMWZWKZSG-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.44, ALogP 4.43, HBA 4, HBD 2, PSA 76.24, QED 0.51
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2CC2CCN(C(=O)CO)CC2)ccc1=O
InChIKey: YPJCMHGYQXDORZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.45, ALogP 1.63, HBA 6, HBD 1, PSA 80.36, QED 0.75
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@@H](C)N[C@@H]2C
InChIKey: BGRFOYDBKLQJDW-CHWSQXEVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 462.62, ALogP 4.32, HBA 7, HBD 3, PSA 75.28, QED 0.43
Compound (SMILES): OCCCc1nnc(S)n1-c1ccc(Cl)cc1Cl
InChIKey: FLOMDOXOIIPFRF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.2, ALogP 2.79, HBA 5, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc1
InChIKey: WAMFADXJTLRHGO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 611.75, ALogP 6.21, HBA 5, HBD 3, PSA 107.77, QED 0.15
Compound (SMILES): COc1ccc(F)c(C(=O)N2CCC(C(=O)c3ccc(C(C)C)cc3)CC2)c1
InChIKey: KFUHPWSNJUSCIT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.46, ALogP 4.69, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): CONC(=O)c1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)ccc1O
InChIKey: UCMSUPUADVEPBY-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 411.46, ALogP 1.71, HBA 6, HBD 3, PSA 114.12, QED 0.66
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(Cl)ccc2n1CC(=O)NCC1CC1
InChIKey: CPQWFVNIYVNFIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 389.93, ALogP 3, HBA 4, HBD 1, PSA 46.5, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1SCC2
InChIKey: DOHJYWFWSNINRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 549.72, ALogP 4.89, HBA 9, HBD 1, PSA 108.21, QED 0.44
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NC(=O)[C@@H](N)CCCCN)cc3n2)cc1Cl
InChIKey: XPGLHRZISQYCGC-INIZCTEOSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 431.92, ALogP 3.07, HBA 7, HBD 3, PSA 116.9, QED 0.45
Compound (SMILES): Cc1cccc(-c2ccnc3c(C(N)=O)cnn23)c1
InChIKey: HNKGGVGQAVODNJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 252.28, ALogP 1.8, HBA 4, HBD 1, PSA 73.28, QED 0.76
Compound (SMILES): COc1ccc(-c2cnc3oc4ccc(=O)n(-c5ccc(NC(=O)CN(C)C)cc5)c4c3c2)cn1
InChIKey: PNADMBQLSZFNNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-gloassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.5, ALogP 3.7, HBA 8, HBD 1, PSA 102.49, QED 0.4
Compound (SMILES): Cc1cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1
InChIKey: UGLFUERNEIOGQG-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.85, ALogP 3.05, HBA 3, HBD 3, PSA 85.43, QED 0.57
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1c(Cl)cccc1-2
InChIKey: MGDNIHFSZHBKLT-ZJNRKIDTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 456.91, ALogP 4.27, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): Cc1[nH]c2cnc(N)nc2c1-c1cccc(C#CC(C)(O)c2nccs2)c1
InChIKey: DMGCKUBTROHASO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 2204 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.46, ALogP 3.23, HBA 6, HBD 3, PSA 100.71, QED 0.47
Compound (SMILES): C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)C1
InChIKey: NWSQYPVQEHIJSZ-YFTHYISFSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of fluorescent labeled tracer binding to Menin (unknown origin) after 1 hr by fluorescence polarization competitive binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 721.94, ALogP 4.31, HBA 8, HBD 1, PSA 102.5, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNC23CC4CC(C)(CC(C)(C4)C2)C3)ccc1O
InChIKey: WNFUMUQEERORCE-VQHVLOKHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1a/GluN2A (unknown origin) expressed in Xenopus laevis oocytes at -60 mV holding potential by voltage clamp method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 426.6, ALogP 4.65, HBA 4, HBD 3, PSA 70.59, QED 0.4
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIKey: OPTKZYQRQVFXQB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 424.48, ALogP 3.76, HBA 4, HBD 3, PSA 112.57, QED 0.51
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/C(N)=O)CCc2ccccc2)CC1
InChIKey: YCULQFOXMJEQGK-YNBDVOJHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 477.61, ALogP 1.71, HBA 4, HBD 3, PSA 107.77, QED 0.45
Compound (SMILES): C#CCNC1CCc2ccc(OCCCN3CCCCC3)cc21
InChIKey: QDPNAOYQKZKQFE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] N-alpha methylhistamine from human recombinant H3 receptor expressed in HEK293 cells incubated for 90 min
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 312.46, ALogP 3.15, HBA 3, HBD 1, PSA 24.5, QED 0.62
Compound (SMILES): NCc1ccc(N2CCNC(=O)C2)cc1
InChIKey: HHTYQKRMCZUXLU-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 205.26, ALogP 0.08, HBA 3, HBD 2, PSA 58.36, QED 0.72
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(CCO)CC5)cc4)n[nH]c3n2)c1Cl
InChIKey: GOVPIXFWFFQYLB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 571.47, ALogP 4.32, HBA 8, HBD 3, PSA 115.84, QED 0.29
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cn1
InChIKey: JGWAIYHRHCZGSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 450.52, ALogP 1.86, HBA 7, HBD 2, PSA 131.17, QED 0.61
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)C4)nc3n2)cc1Br
InChIKey: OCYYUFBTOMHTJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.41, ALogP 4.28, HBA 8, HBD 1, PSA 90.22, QED 0.54
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cc(C)no1
InChIKey: KRBKMLOKNZKTBG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.46, ALogP 2.98, HBA 8, HBD 2, PSA 121.09, QED 0.51
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3cccc(Cl)c3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: TUTIGZDLASTGET-HHHXNRCGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 614.19, ALogP 5.8, HBA 8, HBD 1, PSA 86.6, QED 0.29
Compound (SMILES): CC(c1ccccc1)c1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: OSOFNSYTTLDIOI-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 470.92, ALogP 6.07, HBA 5, HBD 1, PSA 93.3, QED 0.25
Compound (SMILES): COc1ccc(-c2nn(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl
InChIKey: VFOKXQSPITZZJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.95, ALogP 7.53, HBA 5, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CCOc1cc(Br)cc(CNNC(=O)c2ccc3c(c2)OCCO3)c1O
InChIKey: OAXKIHBMWUZNAI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled PGC1alpha peptide from human GST-tagged ERalpha LBD after 2 hrs in presence of estradiol-beta by TR-FRET assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 423.26, ALogP 2.76, HBA 6, HBD 3, PSA 89.05, QED 0.62
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cc(OC)nc(OC)c2OC)cc(OC)n1
InChIKey: HHDDKDPLFXIPBX-DLFZDVPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 657.56, ALogP 4.81, HBA 11, HBD 1, PSA 117.52, QED 0.21
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@](C)(CCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: UGLWVNXLGCVHAL-XFQDUZIZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1711.05
Compound (SMILES): CN(C)c1nc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cs1
InChIKey: VVMWEGQGLRGNFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 365.46, ALogP 2.81, HBA 6, HBD 2, PSA 84.14, QED 0.75
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2cccc(Cl)c2)CC1
InChIKey: LRQRVAKLQMICHT-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.08, ALogP 3.6, HBA 5, HBD 0, PSA 22.19, QED 0.6
Compound (SMILES): Cc1cccc(-c2cn(Cc3ccc(-c4cncnc4)cc3)nn2)c1
InChIKey: VZRIBSCWFNIDIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 327.39, ALogP 3.76, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): CN(C)CC/C=C/C(=O)Nc1ccc(N2CC[C@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SXGSVRQWHVYATD-UNXSQXSZSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 584.51, ALogP 4.42, HBA 6, HBD 4, PSA 122.46, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2cccc3[nH]ccc23)cc1
InChIKey: KBIFSWYKTMXKFU-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.4, ALogP 5.11, HBA 1, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CCCCCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: FYNBPNBJINMBSG-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 532.79, ALogP 6.96, HBA 4, HBD 2, PSA 58.2, QED 0.22
Compound (SMILES): Cn1nc(NC(CN)c2ccccc2)c2cc(-c3ccccc3Cl)ccc21
InChIKey: XZDILHZITONSPY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.89, ALogP 5.01, HBA 4, HBD 2, PSA 55.87, QED 0.51
Compound (SMILES): Cc1ccc2cc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2n1
InChIKey: KUSQTZKPCCIICT-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.48, ALogP 2.15, HBA 9, HBD 1, PSA 88.53, QED 0.7
Compound (SMILES): Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: FTSMBZFBGMYYIT-AWEZNQCLSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 538.44, ALogP 1.02, HBA 7, HBD 6, PSA 211.57, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1cccs1)CC2O
InChIKey: NZVPKULKIVXSNV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 331.48, ALogP 3.67, HBA 4, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(Cn2cnnn2)c1
InChIKey: SDLWNIVHJKQNQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 1 hr FRET-based Z'-Lyte assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 319.33, ALogP 1.85, HBA 6, HBD 2, PSA 101.38, QED 0.6
Compound (SMILES): O=c1[nH]c(CCCCCN2CCN(c3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: ZTCPNPINRVSIFL-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 CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 432.59, ALogP 4.67, HBA 5, HBD 1, PSA 52.23, QED 0.43
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)ccc1C(N)=O
InChIKey: GFEAXKZXFORDDU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): C[C@@H](/C=C/c1ncccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: SFCIWRSHBYODBA-SMNLDCJUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 430.51, ALogP 3.53, HBA 5, HBD 2, PSA 93.21, QED 0.54
Compound (SMILES): CC(=O)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: RAZBNWZNUFECAN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 299.37, ALogP 2.2, HBA 3, HBD 0, PSA 52.98, QED 0.84
Compound (SMILES): NCc1cc2c(cn1)ncn2Cc1cccc(C(=O)Nc2ccccc2)c1
InChIKey: VTGRCUDSCBYPQP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 3.19, HBA 5, HBD 2, PSA 85.83, QED 0.57
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCBr)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
InChIKey: ZJXZAWIOQMNPJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 477.49, ALogP 7.22, HBA 4, HBD 0, PSA 36.28, QED 0.27
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3ccc4c(c3)OCC(=O)N4)S2(=O)=O)C1
InChIKey: LWBSDGDCJSOJMQ-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.4, ALogP -0.06, HBA 6, HBD 1, PSA 105.98, QED 0.74
Compound (SMILES): NC[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIKey: DSAKSUSTBZKHQP-JWQMXRISSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 687.46, ALogP -2.13, HBA 20, HBD 7, PSA 335.44, QED 0.11
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: LWTZLLMIFCKACD-SWQYRIONSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1632.87
Compound (SMILES): NC(=O)Cc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: NMFIXJHTVUNNJI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 377.88, ALogP 4.66, HBA 3, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JJHMASGARAAWFO-GOXAKLKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 897.04, ALogP 2.12, HBA 9, HBD 9, PSA 282.22, QED 0.04
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccn3)c(N3CCN(C)CC3)s2)c1
InChIKey: XIXFQZJLSGBHRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 439.54, ALogP 3.23, HBA 8, HBD 1, PSA 79.82, QED 0.63
Compound (SMILES): COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)cc(OC)c1
InChIKey: IWHSTQKWXJLNCU-XMMPIXPASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 456.5, ALogP 3.81, HBA 6, HBD 2, PSA 93.73, QED 0.54
Compound (SMILES): Nc1ncc(N2CCN(c3ccccc3)CC2)c(N)n1
InChIKey: IPZOXRSTVKZPHN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.34, ALogP 0.97, HBA 6, HBD 2, PSA 84.3, QED 0.85
Compound (SMILES): Cc1cc2nccn2c2sc(C(=O)N[C@H]3CCc4ccccc43)c(N)c12
InChIKey: LGPLGMCWRAWTIM-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 362.46, ALogP 3.86, HBA 5, HBD 2, PSA 72.42, QED 0.57
Compound (SMILES): Cl.NCc1cc(Oc2cccc3[nH]ncc23)ncn1
InChIKey: QMINCKQKEMXHMR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 241.25, ALogP 1.6, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): C=CCCCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIKey: WNSGRVCIPUHKOV-AWEZNQCLSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 53040 nM (pChEMBL 4.28000020980835)
Descriptors: MW 323.41, ALogP 2.36, HBA 5, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CC1(c2ccc(S(=O)(=O)NC3CC3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: YEEWUKJPGGDKDH-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.46, ALogP 2.06, HBA 5, HBD 2, PSA 112.65, QED 0.48
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(CO)CCNC3)nc12
InChIKey: AUZGEDPWRMYCLE-QFIPXVFZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.47
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CC=CC3)c2)nc(C(F)(F)F)c1
InChIKey: AWLUZQUNDXEQPD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 363.34, ALogP 3.36, HBA 4, HBD 1, PSA 68.45, QED 0.85
Compound (SMILES): Cc1cccc(-c2cc(=O)c(O)c(C(=O)O)[nH]2)c1
InChIKey: RRZMZZQKGBNSCM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 245.23, ALogP 1.75, HBA 3, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(C)(C)C)C(C)C
InChIKey: OYLGVVGHMQJBQJ-DUXQDWAFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 579.9 nM (pChEMBL 6.239999771118164)
Descriptors: MW 2535.99
Compound (SMILES): Br.COc1cc(OC)c(-c2cn3ccc(N4CCOCC4)nc3n2)cc1Cl
InChIKey: UUVUOIXDGJIKBT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.83, ALogP 2.9, HBA 7, HBD 0, PSA 61.12, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCN(C(C)(C)C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UOBGCJQDMWWUOL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.46, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: XNLYRGLSDVVESN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 374.44, ALogP 2.91, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(C3CC(=O)N(CCCN4CCC(c5c[nH]c6ccc(F)cc56)CC4)C3=O)c2c1
InChIKey: HTBNSFRRWPXBKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.59, ALogP 4.91, HBA 4, HBD 2, PSA 81.43, QED 0.35
Compound (SMILES): O=CN(Cc1ccc(OCc2ccccc2Br)cc1)C(C(=O)NC1C2CC3CC(C2)CC1C3)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: QUKGMHKFHDSFBM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 705.05, ALogP 7.5, HBA 4, HBD 3, PSA 111.73, QED 0.14
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@@H](C(C)C)C4)cc3)sc2n1
InChIKey: FYAFLRHZPIENEX-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.61, ALogP 3.59, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(N3CCN(C)CC3)s2)c1.Cl.Cl
InChIKey: YGUQEULFWZZJPN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.55, ALogP 3.83, HBA 7, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): Cn1ccc2cc[nH]c2c1=O
InChIKey: ZLKWLYKVKAVOMD-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant His-tagged CECR2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 148.16, ALogP 0.87, HBA 2, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2c(CC=C(C)C)c(O)cc(O)c2CC=C(C)C)cc1
InChIKey: CWMRILMPPGUTTE-XNTDXEJSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 synthesis using arachidonic acid substrate by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.51, ALogP 6.29, HBA 3, HBD 2, PSA 49.69, QED 0.44
Compound (SMILES): Nc1ccc2[nH]c(=O)cc(C(=O)Nc3nnc(-c4ccncc4)s3)c2c1
InChIKey: NOGDEGZOXNCKCC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 364.39, ALogP 2.28, HBA 7, HBD 3, PSA 126.65, QED 0.48
Compound (SMILES): Cc1c(O)ccc(-c2cncc(C(N)=S)c2)c1C
InChIKey: ZXMRWSVIMGXSSZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.35, ALogP 2.71, HBA 3, HBD 2, PSA 59.14, QED 0.81
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(CNc4c[nH]cn4)ccc23)c1
InChIKey: PFHSAZVSGMXIJU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.51, ALogP 4.93, HBA 4, HBD 3, PSA 71.66, QED 0.35
Compound (SMILES): Cc1ccccc1-n1ncc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)cnc21
InChIKey: SZZREKPCPGEIPC-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.25, ALogP 4.25, HBA 5, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(CO)cc2)cc1
InChIKey: HUQIHQCXSDSJOM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 498.41, ALogP 7.42, HBA 5, HBD 1, PSA 64.72, QED 0.26
Compound (SMILES): COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1
InChIKey: UYUHRKLITDJEHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of GST fused recombinant SIK1 (unknown origin) in human HEK293 cells assessed as effect on CRTC3 phosphorylation at Ser162 incubated for 1 hr in presence of ATP by autoradiography based immunoblotting analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 567.69, ALogP 5.98, HBA 8, HBD 2, PSA 95.09, QED 0.27
Compound (SMILES): O=C1N/C(=N/c2cccc3ccccc23)S/C1=C1\C(=O)Nc2ccc(Br)cc21
InChIKey: QYFOETBWCJXBPR-ZCXUNETKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.32, ALogP 4.82, HBA 4, HBD 2, PSA 70.56, QED 0.52