lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1C1NCCc2c1[nH]c1ccc(Cl)cc21.Cl
InChIKey: HJURHLPKVXLRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 301.78, ALogP 3.66, HBA 3, HBD 2, PSA 53.85, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=S)N(CC(O)COc2ccc(CC(N)=O)cc2)C(C)C)cc1
InChIKey: YOKMRTLFALKPRH-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 11730 nM (pChEMBL 4.929999828338623)
Descriptors: MW 445.59, ALogP 2.96, HBA 5, HBD 3, PSA 97.05, QED 0.46
Compound (SMILES): COc1cc2cnnc(N[C@H](C)c3ccccc3C)c2cc1OC
InChIKey: UDYNQLMIBCGYNX-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 323.4, ALogP 4.13, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4cccc(C(=O)O)c4)c2)CCC(C)(C)C3)c1
InChIKey: AGHIPCUDQMNARA-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 755.94, ALogP 6.94, HBA 9, HBD 3, PSA 162.14, QED 0.1
Compound (SMILES): C/N=C(/NC)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIKey: NEBYSUCGTBALOK-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 306.41, ALogP 1.47, HBA 4, HBD 2, PSA 58.12, QED 0.65
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(F)cc2)cc(OC)c1
InChIKey: KEBAZZYKHKZMOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 463.55, ALogP 4.86, HBA 4, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1CCn2nncc2C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: KWRYJXBJGNFEIZ-SLJYAKFTSA-N
Target: Carbon storage regulator (SINGLE PROTEIN), Escherichia coli
UniProt: P69913
Assay: Inhibition of 5'-AGACAAGGAUGU[flc] mRNA binding to biotinylated His6-tagged Escherichia coli CsrA measured by fluorescence polarization assay
Measurement: IC50 = 83400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 894.99, ALogP -2.59, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: XLCLPDOIXMCVHZ-ISWKXVRNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 2936 nM (pChEMBL 5.53000020980835)
Descriptors: MW 373.42, ALogP 3.12, HBA 5, HBD 2, PSA 92.26, QED 0.74
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: DZEKKHIAWIWITI-YDZHTSKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.9, ALogP 3.31, HBA 4, HBD 2, PSA 64.93, QED 0.59
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2n(CCOCCF)c1=O
InChIKey: GZWFNNCZCICPFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 413.49, ALogP 3.08, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): Cn1ccnc1[S+]([O-])C[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F
InChIKey: XCIXAWJJPYQLKO-QQDCSIODSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.52, ALogP 1.51, HBA 6, HBD 0, PSA 87.49, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccc(S(C)(=O)=O)c2)c2cc(Cl)ccc12
InChIKey: BNJLNJOURBJUPK-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 482.96, ALogP 3.08, HBA 10, HBD 3, PSA 165.6, QED 0.39
Compound (SMILES): OCc1cn(-c2ccccc2F)nn1
InChIKey: YSFOMUWVPHSSBJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 193.18, ALogP 0.9, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): CC(c1nc2c(C(N)=O)cccc2[nH]1)N1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=S
InChIKey: ZKVSDJASFARSBG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using NAD+ as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.44, ALogP 3.38, HBA 4, HBD 2, PSA 95.32, QED 0.6
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(F)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: FJNHSBVZTQFKEF-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 557.65, ALogP 5.05, HBA 5, HBD 1, PSA 89.33, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(OCCN)cc1
InChIKey: SBKPJUNZWQSJOF-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.89, ALogP 4.98, HBA 4, HBD 3, PSA 76.38, QED 0.53
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cn(-c5ccc(Oc6ccc(Cl)cc6)cc5)c(C5CCCCC5)n4)CC3)c2c1
InChIKey: JTLLNPQSUHMCED-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 632.25, ALogP 9.92, HBA 5, HBD 1, PSA 69.87, QED 0.16
Compound (SMILES): O=C1COc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ncc(F)c4c65)OC3)nc2N1
InChIKey: DTODKLZFABOOOA-CWJUMGKGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG cardiac ion channel
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 467.46, ALogP 1.28, HBA 9, HBD 2, PSA 116.6, QED 0.58
Compound (SMILES): CCc1ccc2c(c1)nc(NCC1CCCO1)n2Cc1ccccc1
InChIKey: GPLRBXKROQRZCC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 335.45, ALogP 4.24, HBA 4, HBD 1, PSA 39.08, QED 0.73
Compound (SMILES): Cc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIKey: FWEIAKDAIDQPRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.51, ALogP 2.33, HBA 7, HBD 2, PSA 121.52, QED 0.64
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C)c(Nc2ccc3cn[nH]c3c2)n1
InChIKey: KHZNPBYKXJANSV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 444.54, ALogP 3.91, HBA 8, HBD 3, PSA 94.23, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WHSIAMNIQCIJTC-ZCZXGNTBSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1489.65
Compound (SMILES): C[C@H]1COCc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: URBCFCHCJQINQC-NSHDSACASA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.85, ALogP 3.53, HBA 7, HBD 2, PSA 91.97, QED 0.64
Compound (SMILES): CCn1cc(NC(=O)OCc2cc(Cl)cc(Cl)c2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: LWAWVSPPYJMUDQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 545.49, ALogP 6.67, HBA 7, HBD 1, PSA 68.62, QED 0.28
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H]2C[C@H]2C(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: KBKHULLGXKATKS-IPMKNSEASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.99, ALogP 2.62, HBA 6, HBD 2, PSA 90.46, QED 0.68
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1F
InChIKey: XIYRTDPKMSDGFC-UTKZUKDTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 460.37, ALogP 2.67, HBA 10, HBD 7, PSA 177.14, QED 0.23
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(C(=O)N5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: HIRADXZLYXUWGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition Kinases In Vitro Assay: The compounds were dissolved in 100% DMSO, and obtained solutions were serially diluted in reaction buffer (50 mM Tris pH 7.5, 10 mM MgCl2, 0.25 mM EGTA, 0.1 mM Na3VO4, 0.01% Triton X-100, 2.5 mM DTT). Recombinant FGFR1, FGFR2, FGFR3 or KDR kinase (Carna Biosciences) was diluted to final concentration of 0.1 ng/μL in the dilution buffer (50 mM Tris-HCl pH 7.5, 150 mM NaCl, 10% glycerol, 0.05% Triton X-100, 1 mM DTT). 5 μL of prepared solutions of the compounds along with 5 μL of selected kinase solution were added to each well of a 96-well plate. The plate was incubated for 10 minutes at 25° C. in plate shaker thermostat with orbital shaking at 400 rpm. To negative control wells all reagents were added except compounds and kinase, while to positive control wells all reagents except tested compounds. The reaction was initiated by adding 15 μL of solution consisting of 5× concentrated reaction buffer (50 mM Tris pH 7.5, 10 mM MgCl2, 0.25 mM EGTA, 0.1 mM Na3VO4, 0.01% Triton X-100, 2.5 mM DTT), water, 50 μM ATP, 16.67 μM IGF-1Rtide peptide (Milipore). Than the plate was incubated for 1 hour at 25° C. in plate shaker thermostat with orbital shaking at 400 rpm. Detection of ADP obtained in enzymatic reaction was performed with ADP-Glo Kinase Assay (Promega). 25 μL of ADP-Glo Reagent was added to each well of 96-well plate and the plate was incubated for 40 minutes at 25° C. in plate shaker thermostat with orbital shaking at 400 rpm. Then 50 μL of Kinase Detection Reagent was added to each well of 96-well plate and the plate was incubated for 30 minutes at 25° C. in plate shaker thermostat with orbital shaking at 400 rpm. Finally, the intensity of luminescence was measured using Victor Light luminometer (Perkin Elmer, Inc.).
Measurement: IC50 = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 474.57, ALogP 3.14, HBA 6, HBD 2, PSA 99.37, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Br)ccc32)cc1N1CCNCC1
InChIKey: AOAOBXLWOLIEQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 464.39, ALogP 3.37, HBA 6, HBD 1, PSA 63.57, QED 0.64
Compound (SMILES): C[C@@H]1O[C@@H](NS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SMLRKPRHEQEDHE-VEFXURFASA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 309.37, ALogP -1.15, HBA 7, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(CNc3cccc(Cl)c3)co2)cc1
InChIKey: JEASCNMPAUREFQ-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.78, ALogP 6.13, HBA 3, HBD 1, PSA 38.06, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
InChIKey: ILUKRINUNLAVMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.44, ALogP 5.13, HBA 7, HBD 3, PSA 101.06, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cccc(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: LJDBMNRBJWMZIZ-OBJCFNGXSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 522.87, ALogP 1.99, HBA 10, HBD 3, PSA 131.34, QED 0.34
Compound (SMILES): Cc1cc(C(C)Oc2ccccc2)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: DKXLTIGHXWIJRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 366.42, ALogP 3.47, HBA 6, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2csc(CN3C(=O)CNC3=O)n2)c1C
InChIKey: XGIZTMPAAINKGM-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 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 332.39, ALogP 2.01, HBA 5, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): O=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)CN1
InChIKey: WUBBFNQDAVWSFT-CWQZNGJJSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.8 channel stably expressed in HEK293 cells assessed as sodium current flow at holding potential of -90mV by whole-cell voltage clamp assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 412.8, ALogP 3.58, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cnn(C4CCC4)c3)c2F)cn1
InChIKey: XBTMBRMHZRXXHS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.37, ALogP 3.4, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(O)c1
InChIKey: BUOLDJDFLFOZNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 64.22 nM (pChEMBL 7.190000057220459)
Descriptors: MW 320.55
Compound (SMILES): [2H]C([2H])([2H])N1C(=O)C2CN(C(=O)CCOC[C@H](C)Oc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21
InChIKey: GBSGWPUVFQRELF-LMAJKFRPSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 0.806 nM (pChEMBL 9.09000015258789)
Descriptors: MW 578.47, ALogP 2.07, HBA 8, HBD 1, PSA 120.96, QED 0.39
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCC5=O)n3)nc2)CC1
InChIKey: ULAJBCKHKLTBJU-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 490.54, ALogP 3.55, HBA 8, HBD 1, PSA 100.55, QED 0.58
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: NLGBWFHSHJPDQX-DTKOGYIOSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to CypA (unknown origin) assessed as inhibition constant by isomer specific proteolysis assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1160.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(N)=O
InChIKey: HGHNUWUJDKODLA-DDFWIJSPSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1475.76
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncccn5)c(C)nc4N3)C2)c(F)cn1
InChIKey: PARGFYLSRQUWHR-BZQUYTCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 462.53, ALogP 3.52, HBA 7, HBD 1, PSA 93.13, QED 0.63
Compound (SMILES): COc1cc(C(=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC
InChIKey: ZWTNESRLLFPTOB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.33, ALogP 2.76, HBA 7, HBD 1, PSA 95.2, QED 0.55
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCCc2ccccc2Br)CC1
InChIKey: POXGMEPFJHVKBM-ROUUACIJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.33, ALogP 2.91, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): COC(=O)N1CCC(Cn2c(Cc3ccc(OC)cc3)nc3cc(C)ccc32)CC1
InChIKey: JAIMMABYHGQRRG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.51, ALogP 4.42, HBA 5, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): Nc1ncc(-c2cn(CCCCCC(=O)NO)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: VSACYDKVAQRIQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by mobility shift assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.44, ALogP 0.18, HBA 10, HBD 3, PSA 148.49, QED 0.32
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: GBCVAKRCHUMEFS-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1044.13
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(F)c(CO)c3)c2)CC1
InChIKey: QAHHZFAADGSYIF-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 652.79, ALogP 3.25, HBA 6, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCCCC(=O)N1CCN(C2N=CN=C3NC=CC32)CC1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: LBRNKEMUALCIHZ-FGHXTESNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1439.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2cc3ccccc3s2)[C@@H](O)[C@H]1O
InChIKey: JBWRJNKBJQKWSY-KSHOWADASA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 513.58, ALogP 0.55, HBA 12, HBD 5, PSA 185.87, QED 0.21
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: QDSKIEIEFNHCMV-AFUMVMLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 369.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.52, ALogP 1.94, HBA 6, HBD 2, PSA 139, QED 0.3
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3n2C)cc1
InChIKey: XRQPGICIGLQHJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 434.88, ALogP 5.62, HBA 5, HBD 1, PSA 90.06, QED 0.33
Compound (SMILES): Cc1c(C(C#N)c2cc(Cl)cc(C(F)(F)F)c2)nc(SC(C)C)[nH]c1=O
InChIKey: BSNHBSJAARBXKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 3519 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.84, ALogP 4.91, HBA 4, HBD 1, PSA 69.54, QED 0.58
Compound (SMILES): C=CC[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ULUFHBNVVKMYSI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.36
Compound (SMILES): CCOC(=O)c1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)C(C)(C)CCC[C@@H]2c1ccc(-c2cccc(Cl)c2F)c[n+]1[O-]
InChIKey: LGAFIEKLHAVOLZ-JOCHJYFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 650.11, ALogP 6.81, HBA 7, HBD 3, PSA 149.35, QED 0.12
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncncc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIKey: VZSXRPCZRQJQFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Biochemical Assay: The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 529.6, ALogP 7.1, HBA 7, HBD 2, PSA 106.85, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)CC1
InChIKey: XVULRMAVBIKLQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.98, ALogP 3.18, HBA 7, HBD 1, PSA 73.83, QED 0.67
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: BLJSCYQVOWYZMS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 558.68, ALogP 5.9, HBA 9, HBD 2, PSA 114.63, QED 0.11
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4cnccn4)cc3)nc(SCCO)nc12
InChIKey: GGISWBAVIMDSQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.53, ALogP 3.63, HBA 8, HBD 3, PSA 112.5, QED 0.29
Compound (SMILES): CCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: CQXIEOVFWXPEIO-RXONAPBBSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 3344.95
Compound (SMILES): O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(Cl)c(Cl)c1
InChIKey: HZYXNQSQNJIKGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 526.4 nM (pChEMBL 6.28000020980835)
Descriptors: MW 559.46, ALogP 6.85, HBA 6, HBD 4, PSA 104.1, QED 0.16
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3c[nH]cc3-5)cc2)no1
InChIKey: OAMPOKDQUZAAKE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) by ADP-glo kinase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 472.57, ALogP 6.09, HBA 6, HBD 3, PSA 100.25, QED 0.3
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CC[C@H](O)C3)s2)c1
InChIKey: NDXWDWBHDSNJNP-DVECYGJZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.67, ALogP 4.16, HBA 6, HBD 4, PSA 76.63, QED 0.38
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)nc2s1
InChIKey: QPEWSVDGDKWHMX-BONVTDFDSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 508.92, ALogP 3.75, HBA 9, HBD 3, PSA 123.64, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1Br)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: IGBRQJSXDSFSJZ-RVSZZEMNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 448.32, ALogP 4.66, HBA 3, HBD 0, PSA 54.45, QED 0.3
Compound (SMILES): CCCN1CCN(c2cccc(C3CCCCN3C(=O)/C=C/c3ccccc3)c2)CC1
InChIKey: LPOOUTTZIAYDSP-CCEZHUSRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 417.6, ALogP 4.99, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)c([N+](=O)[O-])c2)[C@H]1NC(C)=O
InChIKey: MPCNEOYKPFYWDR-SKBVVQJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 536.57 nM (pChEMBL 6.269999980926514)
Descriptors: MW 495.58, ALogP 4.21, HBA 6, HBD 3, PSA 130.8, QED 0.31
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(N1CC3CCC(C1)O3)c(=O)n2C
InChIKey: PXXQWMSFNNLRSH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using p53 as substrate incubated for 30 mins in presence of by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.44, ALogP 0.72, HBA 11, HBD 1, PSA 107.4, QED 0.53
Compound (SMILES): NOCc1cccc(-c2ccc(F)cc2)c1
InChIKey: LZGMZRSJRFHHSW-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 217.24, ALogP 2.88, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N[C@H]3CCOC3)nc3ccccc3c21
InChIKey: KXYKGHPPJVXDFH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.91, ALogP 4.28, HBA 6, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(C(=O)N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: UTHRHKGJHFUFBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 461.52, ALogP 3.23, HBA 6, HBD 2, PSA 105.36, QED 0.44
Compound (SMILES): C[C@H](CC[C@@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+]
InChIKey: SPEMVTYJKSAHEG-MHAFPVRBSA-K
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 688.92, ALogP 5.53, HBA 9, HBD 3, PSA 190.8, QED 0.24
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C\c1cccs1
InChIKey: CSRGGIVFZAJPIC-FPLPWBNLSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at mouse LXRbeta
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.18, ALogP 7.33, HBA 3, HBD 0, PSA 37.38, QED 0.23
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(C(=O)NC5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: WRLCMSJRWBXEIO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition Kinases In Vitro Assay: The compounds were dissolved in 100% DMSO, and obtained solutions were serially diluted in reaction buffer (50 mM Tris pH 7.5, 10 mM MgCl2, 0.25 mM EGTA, 0.1 mM Na3VO4, 0.01% Triton X-100, 2.5 mM DTT). Recombinant FGFR1, FGFR2, FGFR3 or KDR kinase (Carna Biosciences) was diluted to final concentration of 0.1 ng/μL in the dilution buffer (50 mM Tris-HCl pH 7.5, 150 mM NaCl, 10% glycerol, 0.05% Triton X-100, 1 mM DTT). 5 μL of prepared solutions of the compounds along with 5 μL of selected kinase solution were added to each well of a 96-well plate. The plate was incubated for 10 minutes at 25° C. in plate shaker thermostat with orbital shaking at 400 rpm. To negative control wells all reagents were added except compounds and kinase, while to positive control wells all reagents except tested compounds. The reaction was initiated by adding 15 μL of solution consisting of 5× concentrated reaction buffer (50 mM Tris pH 7.5, 10 mM MgCl2, 0.25 mM EGTA, 0.1 mM Na3VO4, 0.01% Triton X-100, 2.5 mM DTT), water, 50 μM ATP, 16.67 μM IGF-1Rtide peptide (Milipore). Than the plate was incubated for 1 hour at 25° C. in plate shaker thermostat with orbital shaking at 400 rpm. Detection of ADP obtained in enzymatic reaction was performed with ADP-Glo Kinase Assay (Promega). 25 μL of ADP-Glo Reagent was added to each well of 96-well plate and the plate was incubated for 40 minutes at 25° C. in plate shaker thermostat with orbital shaking at 400 rpm. Then 50 μL of Kinase Detection Reagent was added to each well of 96-well plate and the plate was incubated for 30 minutes at 25° C. in plate shaker thermostat with orbital shaking at 400 rpm. Finally, the intensity of luminescence was measured using Victor Light luminometer (Perkin Elmer, Inc.).
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 475.55, ALogP 3.66, HBA 6, HBD 3, PSA 114.15, QED 0.36
Compound (SMILES): COc1cccc(CN2CCc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: HHMQWVWCAAWDHF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.45, ALogP 4.44, HBA 3, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCNC(=O)COc5cccc6c5C(=O)C(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: HWCCWYQDFQTRHY-ZKGBFYIRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 944.11, ALogP 5.19, HBA 16, HBD 4, PSA 231.97, QED 0.06
Compound (SMILES): Cc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIKey: MCCKGEPZYYKAEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.44, ALogP 6.13, HBA 2, HBD 2, PSA 57.78, QED 0.41
Compound (SMILES): O=C(c1ccco1)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: DTGGEYAEKFSEMP-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 by microbeta scintillation counting method
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 406.5, ALogP 4.77, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: RXCSWCNELIVGCA-KUIGSFNJSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.44, ALogP 2.83, HBA 8, HBD 1, PSA 103.82, QED 0.55
Compound (SMILES): NC(=O)c1ccc(OCC2CCC2)cc1F
InChIKey: VLOWWMKTNSPEAY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 223.25, ALogP 2.1, HBA 2, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)c2c(O)nn3ccccc23)c(C(C)C)cc1Oc1ccncc1
InChIKey: IGBISIGCTJJXOY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.45, ALogP 4.91, HBA 6, HBD 2, PSA 88.75, QED 0.5
Compound (SMILES): O=c1[nH]cc(CSc2ccc(S(F)(F)(F)(F)F)cc2)[nH]c1=O
InChIKey: MGJOQYMLLCTZSD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.33, ALogP 4.01, HBA 3, HBD 2, PSA 65.72, QED 0.49
Compound (SMILES): COc1cc(CCNc2nc(OCC(C)C)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: RMSPTRHMWVZXTN-LFDFRMOKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-2-p-2-(carboxyethyl)phenyl-ethylamino-5'-N-ethylcarboxamidoadenosine from human A2A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.54, ALogP 2.14, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1
InChIKey: NHZSWKDFGUWVJJ-SFTDATJTSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at R848 stimulated TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.57, ALogP 2.94, HBA 9, HBD 1, PSA 98.22, QED 0.42
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)c2ccnn2C)CCN31
InChIKey: UXFHCYMGDZPICZ-AEFFLSMTSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 565.6, ALogP 5.04, HBA 8, HBD 1, PSA 88.41, QED 0.36
Compound (SMILES): Cc1ccccc1[C@@H](C)N(C)Cc1cc(O)ccc1Cl
InChIKey: FSYBQNONNHRRHN-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 strain (1564 to 1876 residues) expressed in Escherichia coli BL21(DE3) using FRET substrate measured after 3 hrs by enzymatic assay
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 289.81, ALogP 4.55, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CO[C@H]1OC(=O)[C@@]2(CC(=O)c3cc(O)ccc3O)C[C@@H]3[C@@H](CCC4=C[C@H](c5cc(O)ccc5O)OC4=O)C(C=O)=CO[C@@H]3[C@@]12C
InChIKey: GPZVNIDAQSYTQT-YLGUEYSWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by FRET-based Z'-Lyte assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 620.61, ALogP 3.73, HBA 12, HBD 4, PSA 186.12, QED 0.14
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc4c(c3)OCO4)cc2c1=O
InChIKey: VUMOKRMKAPAPNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 447.42, ALogP 4.19, HBA 6, HBD 1, PSA 86.99, QED 0.48
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: BDHVPCDBFSBZMM-RCTKEMKKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 540.66, ALogP 2.02, HBA 6, HBD 3, PSA 133.91, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2C(F)(F)F)n(C2CCS(=O)(=O)C2)n1
InChIKey: LVQJVRVRSGRQES-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 417.41, ALogP 2.59, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2OC(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: YEPGAIJIJCMWKW-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 575.68, ALogP 5.6, HBA 6, HBD 2, PSA 88.49, QED 0.36