lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: XUBKYUVTJDNCHI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 1.54, HBA 3, HBD 3, PSA 94.82, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(OCCCl)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: KYRMKADRLDQOTI-JTFADIMSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.82, ALogP -2.13, HBA 12, HBD 4, PSA 197.93, QED 0.35
Compound (SMILES): CCCCCCc1ccc(NC(=O)C(=O)N2C[C@@H](Oc3ccc(/C=C/S(=O)(=O)OCC)cc3)[C@H](Oc3ccc(CCS(=O)(=O)OCC)cc3)C2)cc1
InChIKey: APDKVDMTDPNJTM-VDWRNHMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 756.94, ALogP 5.73, HBA 10, HBD 1, PSA 154.61, QED 0.09
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(Br)c3)cc2n1
InChIKey: VEIVGBLYCNEWTO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 442.25, ALogP 3.37, HBA 6, HBD 1, PSA 95.4, QED 0.48
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(O)c(O)cc2F)C1=O
InChIKey: NBNAJSKFUNQDJH-OQFOIZHKSA-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 269.25, ALogP 1.9, HBA 5, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[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](Cc3cccc4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: IJJYSSMDJIXGSV-IWGXHTPESA-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 1657.92
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1
InChIKey: SZGBHOUXGOLUGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 282.37, ALogP 1.35, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)C(N2CCN(C(=O)C4CCCC4)CC2)CC3)c1
InChIKey: IFMBQSHDQFIUGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 442.56, ALogP 4.13, HBA 4, HBD 1, PSA 76.44, QED 0.77
Compound (SMILES): C=C(CC/C=C(\C)CC/C=C(\C)C(=O)O)C(O)CC/C(C)=C/Cc1cc(C(=O)O)ccc1O
InChIKey: LMZMZNYDMJLIQJ-BWPQMLQWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK-Quencher substrate incubated for 3 hrs by FRET assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 456.58, ALogP 5.81, HBA 4, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): Cc1cccc2c1C(=O)[C@H]1[C@H](CCN3C(=O)CC[C@H]13)O2
InChIKey: OOLVDTFZFJPPGR-IFUGULHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BuChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.32, ALogP 1.95, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): Cc1cnc(-c2ccc(C(C(=O)NO)c3ccccc3F)cc2)nc1
InChIKey: XRYDRNDHGYJSIH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.35, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZMMNIYKUXFAHJH-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 795.95, ALogP 1.48, HBA 7, HBD 11, PSA 264.32, QED 0.03
Compound (SMILES): COc1cc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cnc1OCC(C)C
InChIKey: VDONYMWVAWWVER-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 431.51, ALogP 2.97, HBA 7, HBD 1, PSA 99.52, QED 0.62
Compound (SMILES): Cn1c(N2CCC(C)(CN)CC2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
InChIKey: BHGFUFNIOHAHFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 428.39, ALogP 3.39, HBA 7, HBD 2, PSA 90.17, QED 0.78
Compound (SMILES): CN1CCc2c(sc3c2C(=O)N[C@@H](/C=C\c2ccccc2)N3)C1
InChIKey: LDTFDSOEKZQFEV-ZPIQOJFGSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 55600 nM (pChEMBL 4.25)
Descriptors: MW 325.44, ALogP 2.93, HBA 4, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: WQMWVWGRLYSYSA-OVOJMXFRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 685.78, ALogP 2.04, HBA 8, HBD 4, PSA 172.24, QED 0.18
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CNCC(C4)O5)cc3)sc2n1
InChIKey: AFRLEHKTRUUEAO-UHFFFAOYSA-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 6.698999881744385)
Descriptors: MW 437.57, ALogP 2.34, HBA 7, HBD 3, PSA 92.51, QED 0.57
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)c1
InChIKey: WMNZWNFVXMVDBY-BJMVGYQFSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 532.61, ALogP 5.07, HBA 7, HBD 4, PSA 127.93, QED 0.2
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cccnc4)C3)cc2OC)cc1
InChIKey: SGEPPPRKMXIIMZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.49, ALogP 4.47, HBA 4, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): COc1ccnc(/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1
InChIKey: JMRMIWJJXJFXPZ-LKPJRBBTSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 549.67, ALogP 5.76, HBA 5, HBD 2, PSA 89.55, QED 0.22
Compound (SMILES): CC(C)(C#N)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)s1
InChIKey: ZUUUJASGHCMHIM-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 389.48, ALogP 3.54, HBA 6, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): COc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(=O)[O-])cc2)nn1.C[N+](C)(C)CCO
InChIKey: XMWYAXIASMUSFA-UHFFFAOYSA-M
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.46, ALogP 3.47, HBA 7, HBD 1, PSA 111.38, QED 0.49
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3CC)cc2)cc1CC(=O)O
InChIKey: LMHPLNLVQNKRNG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 553.58, ALogP 5.94, HBA 6, HBD 1, PSA 86.35, QED 0.25
Compound (SMILES): Cc1c(C(=O)N2CCn3cc(C(F)(F)F)nc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LUZLAFZXDXJXTJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.37, ALogP 1.39, HBA 8, HBD 1, PSA 106.11, QED 0.52
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2N[C@H]2CC[C@@H](Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
InChIKey: WDIBYDGOTYSGMR-VOMKJEOTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues) using biotin-labelled H3K4me2 (1 to 24 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 66.13 nM (pChEMBL 7.179999828338623)
Descriptors: MW 482.52, ALogP 5.94, HBA 5, HBD 2, PSA 49.84, QED 0.43
Compound (SMILES): C=Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: BMFZKYPZQIDMPH-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 572.09, ALogP 6.45, HBA 7, HBD 2, PSA 118.37, QED 0.22
Compound (SMILES): c1ccc([C@H]([C@H](c2ccccn2)N2CCCCC2)N2CCCCC2)nc1
InChIKey: QLTBRUVLRLFPSE-SZPZYZBQSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-throughput electrophysiology assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.51, ALogP 4.23, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)Cc3ccccc32)cc1
InChIKey: AHRMEDCMOGKIPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 expressed in Baculovirus infected sf9 cells using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.44, ALogP 4.74, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): O=c1cc(NCC(O)CN2CCN(c3nccc4ncccc34)CC2)c2cc(F)ccc2o1
InChIKey: LYIMJKFUHYOWBM-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.49, ALogP 2.47, HBA 8, HBD 2, PSA 94.73, QED 0.43
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: OPMJBWVXRQIVBZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 626.68, ALogP 5.83, HBA 8, HBD 2, PSA 119.09, QED 0.19
Compound (SMILES): CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: KTSFJPQWAZAEBR-RSLIBYSRSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1035.72
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1ccc(C(C)(C)C)cc1
InChIKey: FZAGACPJYOVECE-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 286.42, ALogP 4.29, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): C#CCN1CCC(CCc2ccc(OC)cc2)CC1
InChIKey: TUPVPQRKFZRIDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 257.38, ALogP 2.97, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1
InChIKey: GXMYPZXIJNJZKN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 499.59, ALogP 5.02, HBA 6, HBD 1, PSA 90.29, QED 0.3
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(Cl)s2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: NARWJZOPIOSNRF-TUSQITKMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 765.59, ALogP 5.29, HBA 7, HBD 4, PSA 142.7, QED 0.12
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc(Cl)s2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: AEKLBUYAPBLQDA-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 435.29, ALogP 5.26, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): O=C(Oc1cccc(N2CCCCC2)c1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: GXOTXOGCTMSOOX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.48, ALogP 5.19, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): COCc1cccc(NC(=O)/C=C/c2ccc(O)c(OC)c2)c1
InChIKey: MOOZFBQIFRUDBU-VQHVLOKHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 313.35, ALogP 3.2, HBA 4, HBD 2, PSA 67.79, QED 0.8
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccc(O)cc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: JIPBFDCIWQEBCX-CNRPVLOSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 1 min for 7 mins by fluorimetric method
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 519.54, ALogP 4.2, HBA 11, HBD 5, PSA 161.57, QED 0.19
Compound (SMILES): Cc1ccc(CNC(=O)N2C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)C[C@H]2CNc2ccccn2)cc1
InChIKey: PGTXPSMKFDYRPN-IARZGTGTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 666.8, ALogP 2.64, HBA 8, HBD 5, PSA 179.06, QED 0.17
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[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](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: RUEOTTIJWYOKSK-HAXVUBKRSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1646.9
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: FEOYEUYHQSHVNA-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.57, ALogP 4.32, HBA 8, HBD 1, PSA 82.15, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc3ccc(OCC(=O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: UICKIKRHHHXSNJ-PMVPOSJLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of DPP4 in C57BL/6 mouse serum pre-incubated for 5 mins followed by Gly-Pro-7-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 734.77, ALogP -0.88, HBA 13, HBD 8, PSA 241.63, QED 0.09
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c5c(nc6ccccc46)CCC5)CC3)c2c1
InChIKey: BIULMVQRVRFGEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3319 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.6, ALogP 5.22, HBA 4, HBD 1, PSA 58.95, QED 0.41
Compound (SMILES): COc1cc(-c2nc3ccccn3c2/N=C/c2c[nH]nc2-c2ccccc2)ccc1O
InChIKey: VMDKSSAVTNXHFI-AFUMVMLFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 409.45, ALogP 4.86, HBA 6, HBD 2, PSA 87.8, QED 0.41
Compound (SMILES): O=C(CCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIKey: YVLBUPXOCBVXFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-l-Lys(Ac)-AMC as substrate preincubated up to 3 hrs and measured after 35 mins by fluorescence assay
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.51, ALogP 4.17, HBA 6, HBD 5, PSA 118.89, QED 0.2
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cccc(N)c2)s1
InChIKey: SOTLMSCXGWXEGA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 291.38, ALogP 2.83, HBA 5, HBD 2, PSA 77.24, QED 0.63
Compound (SMILES): CCN(CC)CCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: UWQUFGYHQRCJPA-UHFFFAOYSA-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 499.75, ALogP 5.05, HBA 7, HBD 2, PSA 60.5, QED 0.36
Compound (SMILES): Cc1c(Br)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: BRXAIWWDESPYDF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 402.7, ALogP 4.43, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Oc1c(OCC(F)(F)F)cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1OCC(F)(F)F
InChIKey: IQDQJTILAMMREJ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.45, ALogP 7.06, HBA 5, HBD 2, PSA 67.37, QED 0.26
Compound (SMILES): Cc1ccc(/C=C2/SC(Nc3ccc(OS(N)(=O)=O)cc3)=NC2=O)cc1
InChIKey: DKEBUYMBTODXAA-XNTDXEJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 389.46, ALogP 2.66, HBA 6, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: GVZALBNYLGZCKU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 440.5, ALogP 4.8, HBA 4, HBD 2, PSA 81.08, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1C(=O)O)c1cc2ccc(Cl)cc2s1
InChIKey: UIMURHUAULRDLO-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 533.05, ALogP 6.6, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4c(OC(C)C)cccc4OC(C)C)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: QCKOQVGJHCSPOZ-DRSCJOQESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 826.98, ALogP 7.04, HBA 14, HBD 2, PSA 182.58, QED 0.09
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FBNHDCVDNRWGTR-XNUFCRBTSA-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 2886.52
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(F)(F)CC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: RDIAOLJWQRRYIC-NHPFZIKMSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.71, ALogP 1.62, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)n[nH]3)cc2)CC1
InChIKey: QDZVWTNMCXGKHQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 4.434 nM (pChEMBL 8.350000381469727)
Descriptors: MW 405.46, ALogP 2.81, HBA 6, HBD 2, PSA 82.72, QED 0.69
Compound (SMILES): CCN(C)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: KXICIVAVFSPQKT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.46, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.73
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(N2CCCNCC2)cc2c1cnn2C(C)C
InChIKey: ZBMXBJZKOIFKKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 464.61, ALogP 3.3, HBA 6, HBD 3, PSA 95.05, QED 0.5
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)COc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
InChIKey: VDKOVNUOEVQVSA-ACZARZSMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 794.91, ALogP 6.01, HBA 10, HBD 4, PSA 193.1, QED 0.15
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2c1SCC2
InChIKey: AOXSQYLRBRADPY-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 514.66, ALogP 4.58, HBA 8, HBD 2, PSA 117.16, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: OFKQQOMZPLVTON-QYXCQAAYSA-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 = 5841 nM (pChEMBL 5.230000019073486)
Descriptors: MW 2404.9
Compound (SMILES): C#CCN(C)CCc1ccc(Cc2cn(C)nn2)cc1
InChIKey: GXZMDKLURVPSFE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 268.36, ALogP 1.51, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N2
InChIKey: GTNHZOBIFWBTFR-KRHMNGOQSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to human plasma kallikrein
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1942.19
Compound (SMILES): Cl.Clc1ccccc1OCc1cc(OC[C@@H]2CCCN2)no1
InChIKey: XPCHUQKFRLWOSK-MERQFXBCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 308.76, ALogP 3.04, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(OS(N)(=O)=O)cc3)C2)cc1
InChIKey: RHGAKHPDMOCLCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 2977.2 nM (pChEMBL 5.53000020980835)
Descriptors: MW 389.43, ALogP 1.98, HBA 6, HBD 1, PSA 111.29, QED 0.84
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCNC(=O)c2ccc(S(=O)(=O)N(CC#N)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2)c1
InChIKey: DZOQKHDQAFLTIY-QKJYLDQXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 after 24 hrs by MS/MS analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1116.37
Compound (SMILES): O=C(Nc1nc2cc(-c3ccc(O)cc3)ccn2n1)c1cccc(Cl)c1
InChIKey: AASVNISFYAZABS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.79, ALogP 4.01, HBA 5, HBD 2, PSA 79.52, QED 0.58
Compound (SMILES): N#Cc1cccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIKey: ZLOSUTFQIDLZMJ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 440.48, ALogP 4.19, HBA 7, HBD 2, PSA 100.05, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cccnc1
InChIKey: WGXGEUQSJHCURN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.23, ALogP 4.76, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)n1
InChIKey: FTZSTLQUGAPNOW-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 517.54, ALogP 4.06, HBA 7, HBD 3, PSA 105.2, QED 0.29
Compound (SMILES): CCc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3)sc2n1
InChIKey: TVKGACZKSOSIKZ-UHFFFAOYSA-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 preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.59, ALogP 2.75, HBA 7, HBD 3, PSA 96.17, QED 0.55
Compound (SMILES): NCc1cc(=O)c2cc(-c3ccc(F)cc3Cl)ccc2[nH]1
InChIKey: ZUHKPOKSRFUEBP-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 302.74, ALogP 3.45, HBA 2, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): Cc1c(O)c(=O)ccn1C1CCCCC1
InChIKey: FLKANHIZNIUJPE-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 207.27, ALogP 2.37, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)(C)C)s4)cc3)cc2)s1)C(C)(C)C
InChIKey: VMGHAXDIIIPZHM-XITCCLNHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 470.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 801.05, ALogP 8.47, HBA 10, HBD 2, PSA 143.06, QED 0.17
Compound (SMILES): CN1CCN(c2ccc(/C(=C(/CCCOC(=O)C(C)(C)C)c3ccccc3)c3ccc(OC(=O)C(C)(C)C)cc3)cc2)CC1.Cl.Cl
InChIKey: KRVWKNVQIZXGDD-ZIJRHPRESA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.81, ALogP 7.72, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12
InChIKey: GYLUSAFNLHSMSZ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 370.43, ALogP 3.09, HBA 4, HBD 3, PSA 103.95, QED 0.64
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)nc4)n[nH]c3n2)c1Cl
InChIKey: ITECWNTVEPMLLL-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 542.43, ALogP 4.35, HBA 8, HBD 2, PSA 108.5, QED 0.37
Compound (SMILES): Cc1cnc2c(c1)nnn2-c1ccc(CCC(=O)N(c2ncccc2Cl)[C@@H]2CCCNC2)nc1
InChIKey: WMZDDENSUUROPR-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 476.97, ALogP 3.29, HBA 8, HBD 1, PSA 101.72, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3ccccc23)ccc1O
InChIKey: LWSQQLRJOQLLIT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 282.26, ALogP 2.99, HBA 6, HBD 2, PSA 101.18, QED 0.43
Compound (SMILES): Cc1cc(F)cc(C(=O)N2CCn3nc(-c4ccc(F)cn4)cc3C2)c1
InChIKey: NPNAYGNWJAHRCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 354.36, ALogP 3.19, HBA 4, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cn[nH]c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: UFFMFBORABJCTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.88, ALogP 4.72, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): O=C(CCCN1CCCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: YZWJNFUQGOYUQT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.43, ALogP 3.4, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(C3CC(c4c(-c5ccccc5)c5cc(Cl)ccc5[nH]c4=O)=NN3C(C)=O)cc2)cc1
InChIKey: BMZWJRCKOKXBGT-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 548.04, ALogP 7.22, HBA 4, HBD 1, PSA 74.76, QED 0.25
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC1C[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIKey: CVVGZOFYLPKPDP-UREZCBGQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 688.84, ALogP 4.5, HBA 10, HBD 3, PSA 139.32, QED 0.24
Compound (SMILES): CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2ccc([N+](=O)[O-])cc2)C1
InChIKey: UBHATHZNKCMKPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.5, ALogP 5.69, HBA 6, HBD 0, PSA 101.82, QED 0.29
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: OLOUOHBGPCHROK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.57, ALogP 5.5, HBA 4, HBD 1, PSA 42.23, QED 0.67
Compound (SMILES): Cn1cc2c(nc(NCCOCCOCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: YSALKXWENFQKKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 486.53, ALogP 2.24, HBA 12, HBD 2, PSA 142.86, QED 0.3
Compound (SMILES): O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIKey: WUMWLAFRSNCXDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: HTRF-Based EGFR Biochemical Assay: IC50 values were determined at both 1 μM and 1 mM ATP to identify both ATP competitive and non-competitive compounds. Hits were also counter-screened against wild type EGFR to evaluate the mutant selectivity. The HTRF-based screen was carried out using 1 μM ATP, and active compounds were counter-screened at 1 mM ATP and against wild type EGFR to identify those that were potentially non-ATP-competitive and mutant selective. This strategy identified several compounds of distinct chemical classes that were both selective for the L858R/T790M mutant over WT EGFR and relatively insensitive to ATP concentrations, suggesting an allosteric mechanism of action. HTRF-Based EGFR Biochemical Assays. EGFR biochemical assays were carried out using a homogeneous time-resolved fluorescence (HTRF) assay as described previously. The reaction mixtures contained 1 μM biotin-Lck-peptide substrate, wild type or mutant EGFR enzyme in reaction buffer (50 mM HEPES pH 7.1, 10 mM MgCl2, 0.01% BSA. 1 mM TCEP and 0.1 mM Na3VO4 at a final volume of 10 μL. Enzyme concentrations were adjusted to accommodate varying kinase activity and ATP concentrations (0.2-0.4 nM L858R/T790M; or 2-4 nM L858R, or 2-4 nM T790M, or 40 nM WT). All reactions were carried out at room temperature in white ProxiPlate 384-well Plus plates (PerkinElmer) and were quenched with 5 μL of 0.2 M EDTA at 60 min. Five μL per well of the detection reagent containing 2.5 ng PT66K (Cis-bio) and 0.05 μg SAXL (Prozyme) were added, and the plates were then incubated at room temperature for 1 hour and read with an EnVision plate reader.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 478.57, ALogP 5.81, HBA 4, HBD 2, PSA 47.61, QED 0.39
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccc(-n2cncn2)cc1
InChIKey: KIWHZMFYULMTMZ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 268.28, ALogP 1.43, HBA 6, HBD 1, PSA 72.94, QED 0.76