lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4cccs4)ccc1c23
InChIKey: BOTQIVNTNOPQSD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 3724 nM (pChEMBL 5.429999828338623)
Descriptors: MW 344.42, ALogP 3.29, HBA 4, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): COc1cccc(CN2CC=C(c3c[nH]c4ccc(OC(C)C)cc34)CC2)c1
InChIKey: PLHMPZNPSSULOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.5, ALogP 5.25, HBA 3, HBD 1, PSA 37.49, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GRMCSCYPDCPNRA-TZRRMPRUSA-N
Target: Carboxypeptidase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48052
Assay: Inhibition of human CPA2 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 502.55, ALogP 3.44, HBA 4, HBD 4, PSA 132.8, QED 0.31
Compound (SMILES): CC(C)c1ncncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: OHNWDRLIYHPQSC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.34, ALogP 4.23, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Br)ccc21
InChIKey: DKDBZWLDWKALIB-QQTULTPQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 528.39, ALogP 3.84, HBA 5, HBD 3, PSA 133.96, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QIPFTDYRRXUZHK-PJUNNCNDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 767.97, ALogP 3.17, HBA 8, HBD 4, PSA 158.47, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)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](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)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: QVGGNHGNQKMSOT-RZBSQHMCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2659.08
Compound (SMILES): Cn1cc(-c2cc(F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: SNKUHRMTDUIGHD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (b): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 1 hour at room temp on a plate shaker.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 352.42, ALogP 1.97, HBA 7, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): Cc1cccc(-c2nnc3ccc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)nn23)c1
InChIKey: ARWFQQHXHJBAMR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 20.29 nM (pChEMBL 7.690000057220459)
Descriptors: MW 460.59, ALogP 5.01, HBA 6, HBD 0, PSA 49.56, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCc2ccccc2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: FQDUOGOJWVHXQP-MRQSDTCISA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1828.99
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=S)c(Br)cc1O
InChIKey: PKBQXPYWWFNRDV-WMZJFQQLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 360.25, ALogP 3.63, HBA 5, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): Cl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccc(F)c(F)c1
InChIKey: DQGFRIIXEJOQSK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 462.47, ALogP 6.03, HBA 3, HBD 2, PSA 64.35, QED 0.35
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)nc3c(P(=S)(c4ccccc4)c4ccccc4)cccc23)cc1
InChIKey: ZGCCLJAAXAZUBT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 5 mins by agarose gel electrophoresis
Measurement: IC50 = 27390 nM (pChEMBL 4.559999942779541)
Descriptors: MW 583.59, ALogP 8.48, HBA 2, HBD 0, PSA 12.89, QED 0.15
Compound (SMILES): Nc1ncnc2c1c(I)nn2[C@@H]1C[C@H](N)[C@@H](O)[C@H]1O
InChIKey: KGBDVGHICFMGKJ-HPQVQDLLSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase assessed as effect on reduced nicotinamide-adenine dinculeotide appearance using inosine as substrate in presence of NAD, ATP incubated for 4 hrs by IMPDH based coupled enzymatic assay based non-isotopic method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 376.16, ALogP -0.99, HBA 8, HBD 4, PSA 136.1, QED 0.47
Compound (SMILES): C[N+]1(CCC2=C/C(=C\c3cccc4ccccc34)c3ccccc32)CCOCC1.[I-]
InChIKey: KFSGOYVHSSODRE-UUWMJBOLSA-M
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 382.53, ALogP 5.64, HBA 1, HBD 0, PSA 9.23, QED 0.53
Compound (SMILES): CCOc1cc(C)cc(C(=O)NNS(=O)(=O)c2c(F)cccc2F)c1
InChIKey: HBRQXOHGZNIZCO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.38, ALogP 2.3, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): COc1ncc(-c2ccc3nccc(NCCN4CCOCC4)c3c2)cc1NS(C)(=O)=O
InChIKey: YCWVODMPJSZMIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 457.56, ALogP 2.42, HBA 8, HBD 2, PSA 105.68, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(Cc2nnc(-c3ccccc3)s2)cc1
InChIKey: PZLABBVBRVFWHW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.37, ALogP 2.91, HBA 5, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC[C@H]3O[C@H]3[C@H]12
InChIKey: BAGZYXJFGWOOSF-FQIPJNSDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 302.46, ALogP 4.22, HBA 2, HBD 0, PSA 29.6, QED 0.63
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)cc(OC)c1
InChIKey: SPRVGEMMLXHYMC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.6, ALogP 1.88, HBA 8, HBD 0, PSA 93.97, QED 0.51
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(C(=O)c3cc(Cl)ccc3F)CC1)CN(C)CC2.O=C(O)C(F)(F)F
InChIKey: BJRNFSRTMSQHJU-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 445.97, ALogP 4.18, HBA 6, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@@H](c2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: ALTJYQVCHLWYOS-RYOHZUAZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.59, ALogP 6.22, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)C2CC2)C1=O
InChIKey: CZQPOADORFDROM-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 351.38, ALogP 0.08, HBA 5, HBD 2, PSA 126.64, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DRTISZFZZALDJX-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3452.96
Compound (SMILES): COC(=O)c1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIKey: PYKVFAZOAXOAOZ-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 653.68, ALogP 4.33, HBA 9, HBD 1, PSA 102.8, QED 0.21
Compound (SMILES): O=C(O)CCCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: WUGRHAUOXYTNOA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 321.76, ALogP 2.75, HBA 4, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): CCCCn1c(C)c2c(c1C)C(=O)N(CN1CCN(S(C)(=O)=O)CC1)C2=O
InChIKey: VBFXZBVYDFLNPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 396.51, ALogP 1.04, HBA 6, HBD 0, PSA 82.93, QED 0.67
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N2CCOCC2)c1Cc1ccccc1
InChIKey: YNGHHGNVZVZAPC-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.42, ALogP 2.55, HBA 6, HBD 1, PSA 77.16, QED 0.78
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: CKVJPUGSXWTYBR-LMWHNAIISA-N
Target: Tyrosine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AGJ9
Assay: Inhibition of purified Escherichia coli BL21 (DE3) tyrRS incubated for 10 mins in presence of 14C-labeled tyrosine by radiolabel transfer assay
Measurement: Ki = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 485.48, ALogP -2.9, HBA 13, HBD 6, PSA 229.32, QED 0.22
Compound (SMILES): CC1=CC(OC2C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIKey: LXCATODYSLMRIA-IKMSWONJSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 252.35, ALogP 3.29, HBA 3, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCc3ccccc3C2)cc1O
InChIKey: BMNQOCMGOKAYAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 367.49, ALogP 4.59, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCO[C@@]4(CCCOC4)C3)c(F)c2)C(=O)O1
InChIKey: NRWYXTJNSKOQIE-JXFKEZNVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 407.44, ALogP 1.67, HBA 6, HBD 1, PSA 80.34, QED 0.82
Compound (SMILES): CC(C)C[C@H](C(=O)N1CCN([C@@H](CC#N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CCOC2=O)CC1)N1C(=O)N[C@@H](CC(=O)O)C1=O
InChIKey: SRZJIJYBHVQDCW-UQVNRYHBSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to PCSK9 (unknown origin) by SPR assay
Measurement: Kd = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 676.73, ALogP -2.6, HBA 11, HBD 7, PSA 280.45, QED 0.03
Compound (SMILES): Cc1c(C2(Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)CC2)ncn1-c1cccc(C(F)(F)F)c1
InChIKey: OQYWTFWAWKGPCQ-SUMWQHHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 490.46, ALogP 4.77, HBA 7, HBD 1, PSA 85.17, QED 0.5
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2)cc1
InChIKey: RNDLPHMGJNBQHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 466.95, ALogP 4.89, HBA 5, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): CN(C(=O)n1cnc(-c2ccc[n+]([O-])c2)c1)C1CCCCC1
InChIKey: DOWVMJFBDGWVML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FAAH expressed in HEK293T cells preincubated for 4 hrs followed by addition of FP-TAMRA probe and measured after 20 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 300.36, ALogP 2.42, HBA 4, HBD 0, PSA 65.07, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4CC[C@H]3CN4C(=O)C3CC3)n2)cc1
InChIKey: SAGLPXYPTWXYKT-OALUTQOASA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using fluorescence labeled peptide as substrate and using 1 mM ATP level by microfluidic based mobility shift assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 420.52, ALogP 2.56, HBA 6, HBD 2, PSA 90.46, QED 0.75
Compound (SMILES): Cc1[nH]c2ncccc2c1-c1nc(NC(C)(C)C)c2ccncc2n1
InChIKey: KPAQBWXRTMKVCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.41, ALogP 4.09, HBA 5, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: UXXTWZUOKYKICY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 516.55, ALogP 4.28, HBA 4, HBD 3, PSA 103.95, QED 0.29
Compound (SMILES): Cc1cn(Cc2nc3cnc4ccc(Cl)cc4c3n2C2CN(C)CC2(F)F)nn1
InChIKey: DTYXHKYEGPKZBD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild-type GST-tagged LRRK2 (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 417.85, ALogP 3.31, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)[C@@H]2C[C@]2(C(F)F)S1
InChIKey: DHESWQSXKSVRPU-RZAIGCCYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as reduction in amyloidbeta 40 level after 24 hrs by cell-based sandwich ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 459.86, ALogP 3.77, HBA 6, HBD 2, PSA 93.26, QED 0.66
Compound (SMILES): c1cc(-c2ccc(-c3cc(CNCC4CCNCC4)oc3-c3ccc(-c4ccoc4)cc3)cc2)co1
InChIKey: JWXDZXUCWKOQKT-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 478.59, ALogP 7.22, HBA 5, HBD 2, PSA 63.48, QED 0.25
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIKey: LTLCYYDJZIBGJD-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 515.95, ALogP 5.69, HBA 6, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): N#Cc1c(Nc2ccc(I)cc2)nc(SCCO)c(C#N)c1-c1ccco1
InChIKey: GYCKXVURDKJMLG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.31, ALogP 4.52, HBA 7, HBD 2, PSA 105.87, QED 0.39
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)CC#N)CC2.O=C(O)C(F)(F)F
InChIKey: KEKSXQQCFQHJRZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 470.52, ALogP 3.42, HBA 7, HBD 1, PSA 94.38, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc2c1nnn2CC1CC1
InChIKey: ZLNSGYSEJVMKQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 241.22, ALogP 2.86, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): Cl.NCc1ncc([S+]([O-])c2ccccc2)s1
InChIKey: DCPVIGCHHARBBZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 238.34, ALogP 1.77, HBA 4, HBD 1, PSA 61.97, QED 0.83
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(Nc4ncc(-c5ccccc5)s4)ncc23)ccn1
InChIKey: UHDHYFZPJFOUQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.47, ALogP 5.2, HBA 6, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1ccccc1
InChIKey: DOQSCHLSVSXYAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 302.31, ALogP 1.37, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): CCc1c(-c2ccncc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: ROHTVQZBIVSGGX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.28, ALogP 1.52, HBA 5, HBD 1, PSA 86.84, QED 0.76
Compound (SMILES): CCCCCNC(=O)n1c(=O)oc2cc(C3CCN(C)CC3)ccc21
InChIKey: XCZRCGRPVUDNAC-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.44, ALogP 3.15, HBA 5, HBD 1, PSA 67.48, QED 0.85
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIKey: QNDPGOUZYHIEMZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 418.81, ALogP 2.2, HBA 5, HBD 2, PSA 98.65, QED 0.62
Compound (SMILES): CC(=O)OCc1csc(/C=N/NC(N)=S)c1
InChIKey: RHVPBDFMEKVOAZ-QDEBKDIKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate measured for 150 secs by spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 257.34, ALogP 0.98, HBA 5, HBD 2, PSA 76.71, QED 0.36
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1ccc(C(C)NC(=O)c2cnn(-c3ccccc3)c2N)cc1)C(N)=O
InChIKey: NXQZDBZBSPAAHM-UGNFMNBCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.58, ALogP 2.97, HBA 6, HBD 4, PSA 145.13, QED 0.36
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1
InChIKey: VAYJCVQRMIULEM-SAABIXHNSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 520.62, ALogP 3.57, HBA 6, HBD 2, PSA 104.54, QED 0.46
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: CEOBBJDZSJPYKL-DNTJNYDQSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis LeuRS expressed in Escherichia coli Rosetta (DE3) cells incubated for 30 mins followed by incubation with ATP, leucine, tRNA, iPPase for 10 mins and measured after 30 mins by BIOMOL Green reagent based plate reader analysis
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 392.27, ALogP 5.26, HBA 5, HBD 2, PSA 74.58, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(COCc3ccccc3)c3cc(Cl)c(Cl)cc3n2)cc1
InChIKey: WHOMPMORYAUSAQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli using DHO as substrate measured after 20 mins by DCPI dye-based assay
Measurement: IC50 = 15480 nM (pChEMBL 4.809999942779541)
Descriptors: MW 424.33, ALogP 6.93, HBA 3, HBD 0, PSA 31.35, QED 0.34
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(F)c4)C3=O)ccc2N1
InChIKey: NGWJRTFPANCVSF-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 415.4, ALogP 1.63, HBA 4, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): COc1cnc(NC(=O)C2CCN(c3ncccc3Cl)CC2)cc1Cl
InChIKey: PHYHSESPZMAUPA-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 381.26, ALogP 3.65, HBA 5, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(Oc2ncccc2-c2nc3ccncc3s2)cc1
InChIKey: RCNCAGCWVSPJGG-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.41, ALogP 4.5, HBA 6, HBD 1, PSA 77, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: GCGOYCUSZGSVHW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.29, ALogP 2.53, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc3c(C(=O)N[C@@H]4CCN(C#N)C4)cnn3c2)cn1
InChIKey: JQSPDRKSPNCYJM-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.37, ALogP 1.02, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)cc(C(=O)OCc3ccccc3)c2c1
InChIKey: JWSCZDUDYWOXND-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli using DHO as substrate measured after 20 mins by DCPI dye-based assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 371.41, ALogP 5.71, HBA 3, HBD 0, PSA 39.19, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: SOFAEYMMUFVXHX-MITODLDHSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2461.9
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)c1nc(O)n[nH]1
InChIKey: JNOSGZAKZJLFRZ-LZCJLJQNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 317.22, ALogP 0.62, HBA 9, HBD 4, PSA 186.26, QED 0.16
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: LKKYUVKLMITZGD-ZUSNOYAUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full length N-terminal FLAG-tagged PRMT5 (unknown origin)/MEP50 (unknown origin) expressed in baculovirus infected Sf21 insect cells using H4(1-21) peptide SGRGKGGKGLGKGGAKRHRKV as substrate measured after 25 minutes in the presence of [3H]SAM by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.32, ALogP 0.04, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): Cc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)cc1
InChIKey: AZUJNTAIHOVFQF-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 559.66, ALogP 3.98, HBA 7, HBD 1, PSA 76.5, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)C1(CCCCC1)c1cc(Cl)ccc1N2CCc1nnn[nH]1
InChIKey: KOTFMMNNYZXVEV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 414.34, ALogP 5.45, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CNCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H]1O
InChIKey: PQHYEMXJGFIGCM-ITRADPEYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.48, ALogP -3.38, HBA 12, HBD 8, PSA 232.61, QED 0.15
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CCC(OC)CC4)cc23)CC1
InChIKey: OYPGNTLBOHWGNH-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 472.63, ALogP 5.52, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(N2CCCC2)cc1
InChIKey: RKLGHCAPHLFIRQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorescent-labelled Arg-His-Lys-Lys(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 206.24, ALogP 1.41, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC1CCCCC1)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OUQCUNMLUOHMCL-BEXZXKHESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1973.94
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YEBIYCGYRMYEKZ-BQSKLCPMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 663.94, ALogP 9.91, HBA 6, HBD 0, PSA 87.9, QED 0.08
Compound (SMILES): COc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn([C@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12
InChIKey: CKMPOAFHGMTZND-AREMUKBSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 588.03, ALogP 7.22, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN.Cl
InChIKey: ISRVUCGDWHLPGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 533.53, ALogP 4.98, HBA 7, HBD 2, PSA 112.77, QED 0.28
Compound (SMILES): CCc1nn(C)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: BCLCGBYHHJIGFR-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 468.92, ALogP 3.72, HBA 8, HBD 2, PSA 97.86, QED 0.43
Compound (SMILES): Cc1cccc(CCCCCCC(=O)N2CCCC2)c1
InChIKey: LBVALFMOECMORH-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 273.42, ALogP 4.11, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C4(O)COC4)c3)c2cc1O[C@H]1CCOC1
InChIKey: WFUUGFRDERFFLT-BEFAXECRSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.52, ALogP 3.51, HBA 8, HBD 2, PSA 94.96, QED 0.56
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2s1
InChIKey: MOERFPPVXQXYQZ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 539.62, ALogP 4.71, HBA 7, HBD 3, PSA 133.21, QED 0.28
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)O)c4ncnc(N)c34)ccc2c1
InChIKey: DFAIFCZBGLIDKI-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 377.45, ALogP 3.4, HBA 7, HBD 2, PSA 99.08, QED 0.55
Compound (SMILES): COc1cccc(OS(=O)(=O)/C=C/c2cccc(Cl)c2)c1
InChIKey: BFZVAZPTMXBHCG-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 324.79, ALogP 3.73, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)c1
InChIKey: ZDCXCXWGPDCDLY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 128.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.55, ALogP 3.77, HBA 4, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)c2cc(C3CC3)on2)CC1
InChIKey: KHFWLXQEZOVIGK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.38, ALogP 0.71, HBA 5, HBD 1, PSA 92.51, QED 0.88
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4ccc(Cl)cc4)c3=O)cc2F)c1Cl
InChIKey: HYKFSWDSIPIFOO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 535.36, ALogP 6.46, HBA 6, HBD 2, PSA 99.24, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2F)no1
InChIKey: XOTJQAONWIKZEB-UVFQYZLESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome subunit beta-5i using Ac-ANW-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 519.55, ALogP 1.97, HBA 6, HBD 3, PSA 133.64, QED 0.46
Compound (SMILES): CC(C)(C)CNc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: XTJVPAIZQKWZNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.41, ALogP 3.56, HBA 4, HBD 2, PSA 72.42, QED 0.77
Compound (SMILES): c1ccc(CCCOc2ccccc2-c2cnc[nH]2)cc1
InChIKey: MUOTYDVZHYSDJC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.36, ALogP 4.09, HBA 2, HBD 1, PSA 37.91, QED 0.69
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1I
InChIKey: KKBMHAOZAZSWPX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by secreted alkaline phosphatase reporter gene assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 320.18, ALogP 2.57, HBA 4, HBD 2, PSA 63.83, QED 0.65
Compound (SMILES): O=C(CCCCCCCOc1ccccc1N1C(=O)CSC1c1cccc(Br)c1)NO
InChIKey: QZRIMERBYFIJBL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 507.45, ALogP 5.45, HBA 5, HBD 2, PSA 78.87, QED 0.24
Compound (SMILES): CC(=O)CC(=O)c1c(O)c2c(=O)oc3c4ccccc4ccc3c2oc1=O
InChIKey: RTMZBHJFABMLAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 364.31, ALogP 2.92, HBA 7, HBD 1, PSA 114.79, QED 0.26
Compound (SMILES): COc1cccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIKey: AXOSOGASBYFXPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc2)S1
InChIKey: YDMYRRCKEOBXBV-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.31, ALogP 3.93, HBA 7, HBD 1, PSA 86.11, QED 0.58
Compound (SMILES): CN(C)CCCc1cc(C(=O)c2cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c2)c2c(N)ncnn12
InChIKey: HNLSVESOKZTLCF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.43, ALogP 4.99, HBA 7, HBD 3, PSA 117.65, QED 0.28