lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Cl)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: SGJDIPHHTWORQM-VGSWGCGISA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.91, ALogP 4.5, HBA 3, HBD 0, PSA 11.41, QED 0.65
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCCC3)cc2N1
InChIKey: CHNHVYIPLUZXRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 302.42, ALogP 3.22, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cncc(F)c2)nn1
InChIKey: ZLWGSRCTFMLHPP-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.42, ALogP 1.5, HBA 7, HBD 1, PSA 108.39, QED 0.73
Compound (SMILES): CN(C/C=C/c1cccc(C(F)(F)F)c1)Cc1coc2ccccc12.Cl
InChIKey: XLXZBSUYPHQCMT-GZOLSCHFSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 5.6, HBA 2, HBD 0, PSA 16.38, QED 0.6
Compound (SMILES): CCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: ZLMFZZNLVHHKFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 371.46, ALogP 2.88, HBA 6, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2coc(C3CC3)n2)c2c(N)ncnc21
InChIKey: FFBNNUMAKPJABE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=C(C(F)(F)F)C(=O)[C@](C)(C(=O)N6CCNCC6)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: PNQWJLTUQDNTRK-HJTWUCFBSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs by protease-enzyme coupled assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 602.78, ALogP 6.53, HBA 4, HBD 1, PSA 66.48, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: SFPMPPAHFSFNNH-VMDGZTHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Wistar rat brain membrane after 1 hr by microbeta scintillation counting method
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 532, ALogP -0.73, HBA 6, HBD 8, PSA 212.52, QED 0.13
Compound (SMILES): c1ccc(Cc2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: VMYNFFQXYNOIEA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.33, ALogP 3.13, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3cccc(CO)c3)c12
InChIKey: VWQRYITYQPASHS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 265.28, ALogP 1.57, HBA 5, HBD 3, PSA 111.61, QED 0.65
Compound (SMILES): CN(C1CCN(c2nc(N)n[nH]2)CC1)S(=O)(=O)Cc1ccc(Br)cc1
InChIKey: JTYOELANFQSJFI-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.34, ALogP 1.58, HBA 6, HBD 2, PSA 108.21, QED 0.75
Compound (SMILES): COc1cccc2c1CCC(C[N+](C)(C)C)C2.O=C[O-]
InChIKey: ICEADLZLDPWHPW-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 234.36, ALogP 2.51, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cc2c(n1)CCCC2
InChIKey: ZHGFGPCMSFGKAS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 1.54, HBA 6, HBD 2, PSA 119.97, QED 0.57
Compound (SMILES): CN(c1cnn(C)c1)c1nc([C@@](C)(c2ccc(-c3cnc(N)nc3)cc2)C2CC2)no1
InChIKey: BZRIHEFHKJEVDF-QFIPXVFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.49, ALogP 3.33, HBA 9, HBD 1, PSA 111.78, QED 0.51
Compound (SMILES): C/C=C/C(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: KWJJKUUEALLLPG-JRBALWBOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIKey: TWTFYZVOMVJLGE-AREMUKBSSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of S110B binding to RAGE (unknown origin) by ELISA
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 505.66, ALogP 5.03, HBA 6, HBD 2, PSA 93.89, QED 0.24
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: UCJMEBRVFBKBSE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 538.67, ALogP 4.94, HBA 8, HBD 0, PSA 94.6, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-TYUWDEHNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)NCCO)c3)c2c1N
InChIKey: OFKGLSDFWPKLEY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.67, ALogP 4.3, HBA 8, HBD 3, PSA 124.19, QED 0.29
Compound (SMILES): COc1ccc(C(=O)NO)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: KNERULXWBNHIGT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): COC1=CC(=O)C(=O)C(CCCCCCCCCCCO)=C1OC
InChIKey: MBKSIONPOPLZQQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): Cn1ncc(NCc2ccccc2)c(Cl)c1=O
InChIKey: JATQFCGMMLNIJW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.7, ALogP 2.05, HBA 4, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1cccnc1
InChIKey: QOSLUIMCUSAYAR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 220.32, ALogP 2.48, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): CCOC(=O)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: UYGXGKFNEPFSRL-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.48, ALogP 3.7, HBA 6, HBD 1, PSA 89.21, QED 0.72
Compound (SMILES): COc1cc2nc(N(C)CC(C)(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: OPOCBCGSTOFGIL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 401.56, ALogP 3.64, HBA 7, HBD 1, PSA 62.75, QED 0.79
Compound (SMILES): Cc1cc([C@@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1
InChIKey: TXIOKRWXRUIBEA-LJQANCHMSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 371.44, ALogP 3.61, HBA 5, HBD 0, PSA 63.39, QED 0.54
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncc3)[nH]2)c1
InChIKey: QHMDGFUUSLLYGF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.47, ALogP 3.42, HBA 6, HBD 3, PSA 104.82, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIKey: RYJWPUXSUMMTIQ-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.53, ALogP 2.84, HBA 7, HBD 0, PSA 68.42, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(N4CCC5(CC4)OC(Cc4ccccc4)c4ccccc45)nc3)nc2c1
InChIKey: PMYDOXANIYEATB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 7543 nM (pChEMBL 5.119999885559082)
Descriptors: MW 540.59, ALogP 7.45, HBA 4, HBD 1, PSA 54.04, QED 0.26
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc2ncsc2c1
InChIKey: NFFXZJOIRFGIGQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 332.34, ALogP 2.57, HBA 8, HBD 0, PSA 100.15, QED 0.4
Compound (SMILES): Cc1nn(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: RLPIOUQPDRLZLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 349.43, ALogP 3.18, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3ncccc23)cc1
InChIKey: FBAMZGIGIXSVJK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 end residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate after 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)cc1
InChIKey: XKGGZLWYPXYHEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.52, ALogP 2.63, HBA 6, HBD 0, PSA 54.78, QED 0.66
Compound (SMILES): CC(C)Nc1nc(NCc2ccncc2)c2sc(-c3ccccc3)cc2n1
InChIKey: RPFCHDSAQPNUMQ-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 375.5, ALogP 5.19, HBA 6, HBD 2, PSA 62.73, QED 0.49
Compound (SMILES): C/C(=C\c1ccc(-c2ccccc2)cc1)CN(C)Cc1cccc2cc[nH]c12.Cl
InChIKey: FDWAZCGKAUZGFD-SJEOTZHBSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 6.37, HBA 1, HBD 1, PSA 19.03, QED 0.42
Compound (SMILES): c1cc(-c2cn(CCCN3CCOCC3)c3cnccc23)ccn1
InChIKey: MQUXYZGRXPUJHZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.41, ALogP 2.82, HBA 5, HBD 0, PSA 43.18, QED 0.72
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: ZHMXKSBYYQERTH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 291.31, ALogP 3.55, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: ANGTYJQSMCLDLI-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 328.42, ALogP 4.87, HBA 1, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CNc1cc(Cn2nc(C(=O)O)cc2C)c2nc(N3CC=CCC3)sc2c1
InChIKey: ONEIOGCIWUJISL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 383.48, ALogP 3.36, HBA 7, HBD 2, PSA 83.28, QED 0.66
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)c1ccccc1
InChIKey: AZRYWRIZWVORFG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) (461 to 763 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.36, ALogP 4.19, HBA 3, HBD 3, PSA 78.01, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: DKKPYCKVSZFJSD-OUZQGACWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1043.33
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2cccc(F)n2)n1
InChIKey: TWJCQHMUHQCNGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CC)c1=O
InChIKey: WQMYRNFZGIEUNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.55, ALogP 2.24, HBA 9, HBD 1, PSA 120.04, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)c1cccnc1
InChIKey: APPYBWJFDGPAAH-GQCTYLIASA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 245.23, ALogP 3.26, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(C)c1=O
InChIKey: VXLGAKWIXFBCJQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.32, ALogP 3.13, HBA 5, HBD 3, PSA 100.43, QED 0.46
Compound (SMILES): COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)N2)c1
InChIKey: CAUAFWWOMUGIMM-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of GLP1 (7 to 36 residues) amide-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 518.8, ALogP 4.38, HBA 6, HBD 2, PSA 88.48, QED 0.5
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-c3cnc(C)o3)c2)cc1
InChIKey: KYKZKLOOOYLRIT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human wild type GST-tagged LRRK2 (970 to 2527 residues) preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 265.32, ALogP 3.6, HBA 4, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCN1CCCCC1
InChIKey: SUCBPGDIKUCNLJ-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 380.49, ALogP 4.21, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)CC
InChIKey: AJSWWDBSWUQXGP-JDARXXOZSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1027.37
Compound (SMILES): COc1ccc2[nH]cc(CC3C(=O)Nc4ccccc43)c2c1
InChIKey: VCZFQCPNGXHWGP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 3.45, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): CC1(C)Oc2cc(Br)ccc2-c2[nH]c(-c3c(Br)cccc3Br)nc21
InChIKey: XTWNZNXFXKPWGH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 709.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 513.03, ALogP 6.66, HBA 2, HBD 1, PSA 37.91, QED 0.4
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(F)c1
InChIKey: LCUYAMKESYPQRA-LOLKONATSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 600.45, ALogP 6.26, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): Cl.NCCCN1N=C(CCc2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: HXXCRAIQIQFAQT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 504.63, ALogP 6.19, HBA 4, HBD 2, PSA 82.16, QED 0.29
Compound (SMILES): CCOc1ccc2nc3cc(NCc4ccccc4)ccc3c(N)c2c1
InChIKey: RNWIPACXNZTSDJ-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.43, ALogP 4.98, HBA 4, HBD 2, PSA 60.17, QED 0.5
Compound (SMILES): COC(=O)CCCCCCCNC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: YWBLDPQUVDJYRR-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 548.69, ALogP 5.24, HBA 8, HBD 2, PSA 118.45, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](Sc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ZMPPXJZXYGFACG-MJPVMZQBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1798.8 nM (pChEMBL 5.75)
Descriptors: MW 1175.37
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@H](Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: DKYGIFMLRQPDFX-OKKIEPJOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 787.98, ALogP 4.89, HBA 7, HBD 4, PSA 148.15, QED 0.12
Compound (SMILES): Cc1cccc(-c2c(O)cc3c(c2O)C(=O)c2c(O)cc(C)cc2C3=O)c1
InChIKey: UNKAEQRVAMJKGA-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.37, ALogP 3.86, HBA 5, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(CN(C)C)c(O)c(CN(C)C)c1)O2
InChIKey: HQRGSPXWVPUWHA-NKVSQWTQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 412.49, ALogP 3.15, HBA 7, HBD 1, PSA 71.47, QED 0.7
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccc(F)cc3)ccc2n1
InChIKey: LJUGIFQAXXJQQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 283.31, ALogP 2.11, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(C(=O)NC4CC4)ccc3C)cc1CC2
InChIKey: QEEDBJSJBOWWEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 903.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.54, ALogP 4.32, HBA 4, HBD 3, PSA 87.3, QED 0.54
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: RQHWXFMDLINVRK-FGTMMUONSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.49, ALogP 1.67, HBA 5, HBD 5, PSA 172.81, QED 0.27
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c(C)c2)ncc1Cl
InChIKey: YTMWTPOFVBPCRU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 553.04, ALogP 5.09, HBA 8, HBD 4, PSA 134.34, QED 0.23
Compound (SMILES): Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1
InChIKey: NNUKCIPJCGVOKK-LLVKDONJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl: 10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2009, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM).
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.83, ALogP 3.8, HBA 6, HBD 0, PSA 76.8, QED 0.61
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccnc(NCc2ccccc2)c1
InChIKey: LFOORNKFFJZBSP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 539.59, ALogP 5.31, HBA 7, HBD 3, PSA 96.76, QED 0.22
Compound (SMILES): Cc1nn(C)c(C)c1CNC1CCc2c(sc3ncn(Cc4cccc5ccccc45)c(=O)c23)C1
InChIKey: SUWXFWFRGGGLGI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 483.64, ALogP 4.66, HBA 7, HBD 1, PSA 64.74, QED 0.4
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: RIDKTDMXJSXQEJ-ATIYNZHBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.58, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): COc1cccc(-c2ncccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: SEQVCZOGEGSJLY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 367.45, ALogP 4.92, HBA 4, HBD 0, PSA 47.9, QED 0.49
Compound (SMILES): CC(=O)N1C[C@@H](C)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: LDDBFWKVTAJCPF-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.92, ALogP 2.87, HBA 7, HBD 1, PSA 120.62, QED 0.64
Compound (SMILES): CC1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3C(C)[C@@H]12
InChIKey: MWEAKHOVJKHXJC-FVZYHINPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human RBC BuChE using s-butyrylthiocholine as substrate pretreated for 30 mins followed by substrate addition after 25 mins by spectrophotometric method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 335.45, ALogP 5.72, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): Cc1cc(C)c(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cn1
InChIKey: FUOAPNITGXPNAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 4.31, HBA 5, HBD 0, PSA 62.04, QED 0.68
Compound (SMILES): Cn1ncnc1COc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1
InChIKey: ILGNZEWOZLMYHC-OAHLLOKOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 406.45, ALogP 1.01, HBA 9, HBD 1, PSA 127.88, QED 0.67
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1.Cl.Cl
InChIKey: VZEFGPJSAPUASC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.68, ALogP 5.41, HBA 5, HBD 0, PSA 59.5, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: MREUVJMGZBWWNC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Radioactivity Based Kinase Assay: The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiety (for example, 33P labeled phosphate) into a substrate, for example, a peptide substrate. Reduced levels of radioactively labeled phosphate incorporation into the substrate indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a time-resolved-fluorescence resonance energy transfer (TR-FRET) based kinase assay, which measures loss of fluorescence as a result of substrate phosphorylation, for example, a peptide substrate (see for example Invitrogen Z'-Lyte Assay®). Increased levels of fluorescence indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a competitive tracer binding assay (for example, Invitrogen Lanthascreen® Eu binding assay), which measures fluorescence as a result of tracer binding (for example ATP site binding). Reduced fluorescence indicates displacement of tracer binding, which indicates inhibition of kinase activity.
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 484.52, ALogP 4.73, HBA 8, HBD 3, PSA 127.19, QED 0.3
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)cc3)nc2n(CCC)c1=O
InChIKey: OSKJTFJJWDIDPH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 569.58, ALogP 4.82, HBA 7, HBD 1, PSA 102.22, QED 0.31
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCCC(N(C)C)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: CFTSISKJVGZBFM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.5, ALogP 2.79, HBA 8, HBD 0, PSA 100.42, QED 0.59
Compound (SMILES): CC(C)N(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIKey: XPICPMLLPSXQEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.58, ALogP 4.48, HBA 7, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2nc(=O)[nH]c3[nH]ncc23)cc1
InChIKey: ONPFERPUWJCQQO-LHHJGKSTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.26, ALogP 0.79, HBA 6, HBD 4, PSA 136.12, QED 0.42
Compound (SMILES): COc1ccccc1C[N+](C)(C)C.[I-]
InChIKey: RFOTVPABTCCACF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 180.27, ALogP 1.9, HBA 1, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): Nc1nc(O[C@H](c2ccc(-c3ccc4c(c3)CCC(=O)N4)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: JJGAKTMZKVUBMJ-BKMJKUGQSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 596.61, ALogP 4.33, HBA 8, HBD 4, PSA 142.7, QED 0.33
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(N)(=O)=O)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: FTDANXPNKJENKV-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 486.48, ALogP 0.05, HBA 7, HBD 3, PSA 153.35, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: QESCDVPTQCSNHI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 588.68, ALogP 4.43, HBA 10, HBD 3, PSA 151.33, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)c1
InChIKey: CZLAUPDQTKGVOR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 519.99, ALogP 4.54, HBA 8, HBD 2, PSA 107.37, QED 0.31
Compound (SMILES): Cc1ccc2ccc(C(Nc3ncccn3)c3ccc(F)cc3)c(O)c2n1
InChIKey: XJGGHRJGZDBSBZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 360.39, ALogP 4.38, HBA 5, HBD 2, PSA 70.93, QED 0.57
Compound (SMILES): Cc1cc2cnccc2cc1NC(=O)NCC(=O)N1CCCC1
InChIKey: YQQBSHGULIRAED-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Binding affinity to beta galactosidase fused human PRMT3 (211 to 531 residues) expressed in human HEK293 cells after 6 hrs by InCELL hunter assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 312.37, ALogP 2.29, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccc(F)cc12
InChIKey: FJOGCOQDUBZENL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.6, ALogP 3.99, HBA 9, HBD 2, PSA 101.02, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc2C)C3)ccc1C
InChIKey: XMQIPJFCMVFTNN-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.7, ALogP 5.82, HBA 9, HBD 3, PSA 147.25, QED 0.18
Compound (SMILES): CCCCCCn1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: YQJYNASDNFKPMV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): C[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O)[C@H]1CC[C@@]1(CO1)[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: LNYLFYOXZJTAJF-BJAWECQKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 451.54, ALogP 4.95, HBA 4, HBD 2, PSA 82.95, QED 0.64
Compound (SMILES): CN1C(=O)[C@H](CCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: DWZOJIGWAWDPSO-RTMXLORFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 769.91, ALogP -0.25, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CO[C@@H]1C2C(=O)c3c(O)c4c(c(CC=C(C)C)c3O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(/C)C(=O)O)OC2(C)C)O[C@](C)(CCC=C(C)C)C=C4
InChIKey: WRIWCDIPAFGNEY-ZWVRDZOUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins measured for 30 mins by spectrometric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 660.8, ALogP 6.94, HBA 8, HBD 2, PSA 128.59, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(=O)c3cc(N)ccc32)cc1
InChIKey: DDWVLZYQYGVUDC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 460.58, ALogP 6.59, HBA 4, HBD 1, PSA 57.25, QED 0.3
Compound (SMILES): Cc1noc(C)c1CNC1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1
InChIKey: LRKRVYPDPVMRRC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.59, ALogP 4.31, HBA 8, HBD 1, PSA 85.84, QED 0.41
Compound (SMILES): CS/C(N)=N\C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FTPBZQMMOCVKDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 562.12, ALogP 5.72, HBA 4, HBD 1, PSA 100.48, QED 0.25