lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc2occc2c1
InChIKey: VPKXZSHAKSBPJZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 562.45, ALogP 7.39, HBA 5, HBD 2, PSA 97.36, QED 0.21
Compound (SMILES): COc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: KHOYJMNYQSPWLL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 377.27, ALogP 5.16, HBA 4, HBD 0, PSA 36.28, QED 0.57
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1
InChIKey: YWLNYZXFIAFWSF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 557.71, ALogP 5.09, HBA 10, HBD 1, PSA 107.71, QED 0.18
Compound (SMILES): Cc1ccc(-c2cc(C)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: JSNKRNRGCDDSLD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 321.38, ALogP 3.33, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: TVFQMRCHDYLPNH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 359.77, ALogP 3.21, HBA 6, HBD 1, PSA 86.47, QED 0.73
Compound (SMILES): Cc1cn([C@@H]2C[C@H](C3(c4ccc(NC(=O)CCCCCCC(=O)NO)cc4)SCCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: OBLYOUHZDXWOHW-DURBRWELSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of recombinant mouse HDAC6 expressed in HEK293T cells co-expressing mouse HDA2 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins in presence of DTT by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 721.03
Compound (SMILES): Cc1cccc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)n1
InChIKey: BJBBWOSJWQHASB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 402.49, ALogP 3.92, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): Cn1cc(-c2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O
InChIKey: DCRFMICOXXWYLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 314.37, ALogP 1.85, HBA 4, HBD 1, PSA 82.16, QED 0.78
Compound (SMILES): COc1c(OCCOCCN=[N+]=[N-])cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: RMONSBKTGUYCFT-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human recombinant 5-HT2A receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced calcium release preincubated for 15 mins followed by 5-HT addition measured every 1.7 secs for 60 secs by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.56, ALogP 4.53, HBA 6, HBD 1, PSA 99.92, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCCO)CCCO)c2)NC(=O)N1
InChIKey: CPYJADJPTRXWKY-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.58, ALogP 2.1, HBA 6, HBD 6, PSA 159.68, QED 0.22
Compound (SMILES): Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1O
InChIKey: FJCLAYNTNLSCOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 295.3, ALogP 2.65, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: DAQZMDAVCMVVFQ-XQBPLPMBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Fluorescence Polarization Assay (0.25% DMSO): Ability of VHL ligands to compete for the HIF 1 a binding site on VCB was determined through a fluorescence polarization competition assay as described in Buckley et al. JACS, 2012, 134, 4465-4468, WO 2013/106643, and US 2014-0356322, which are incorporated herein by reference in their entirety for all purposes (0.25% DMSO).
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 486.64, ALogP 2.64, HBA 6, HBD 3, PSA 111.63, QED 0.56
Compound (SMILES): Cc1cn([C@H]2C[C@H](C3(c4ccc(NC(=O)CCCCCCC(=O)NO)cc4)SCCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: OBLYOUHZDXWOHW-PVTPYKNESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of recombinant mouse HDAC6 expressed in HEK293T cells co-expressing mouse HDA2 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins in presence of DTT by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 721.03
Compound (SMILES): Cc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1C
InChIKey: YFHOTBFQRIYBID-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.3, ALogP 5.76, HBA 3, HBD 0, PSA 27.05, QED 0.55
Compound (SMILES): COc1ccc(CC(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)cn1
InChIKey: XCDSVESMDJKIDL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.5, ALogP 3.27, HBA 5, HBD 2, PSA 104.11, QED 0.56
Compound (SMILES): Clc1ccc([C@@]23CNCC2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-QHDYGNBISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCc1cc(OC)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: IVMFOILUAJOTLG-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.5, ALogP 1.46, HBA 6, HBD 4, PSA 99.38, QED 0.57
Compound (SMILES): CCN(CCCCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccc(N(C)C)cc1
InChIKey: YMQMQYSXKAAECJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 471.67, ALogP 5.23, HBA 7, HBD 0, PSA 46.94, QED 0.32
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)cc2)n1
InChIKey: YDFFSHCXESSOAN-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.86, ALogP 5.69, HBA 6, HBD 1, PSA 94.62, QED 0.44
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cn4)n3)c2c1
InChIKey: ZNHQJXHYQWLGFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.4, ALogP 3.4, HBA 7, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1F
InChIKey: RQRRJBYHFUSILW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 441.54, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(C)c1-c1cccc2c1[nH]c1ccccc12
InChIKey: VHERMJVWCAQRLU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Binding affinity to PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system by ITC assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.39, ALogP 5.25, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2cccc(O)c2)c1
InChIKey: QVSDPEWGBYKEDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.27, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): O=C(O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3ccccc32)cc1
InChIKey: DPYZUYRUNLRCLY-VGOFMYFVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 384.43, ALogP 5.23, HBA 3, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4csc(C(=O)O)c4)n3)c2c1
InChIKey: VVGYSHAYHPINHJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 379.45, ALogP 4.06, HBA 7, HBD 2, PSA 92.93, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OADXAYFUNDLZSN-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.49, ALogP 2.75, HBA 4, HBD 3, PSA 108.01, QED 0.57
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3ccncc3)c2c(=O)n1CC1CCCO1
InChIKey: XDELNVNPKHUFGK-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.47, ALogP 3.89, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): COc1cc2sn(CCCCCCN(C)Cc3ccccc3)c(=O)c2cc1OC
InChIKey: CJRZKKJNUHVRAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 414.57, ALogP 4.77, HBA 6, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): CN(C)c1ccc(-c2nnc3sc(/C=C/c4ccco4)nn23)cc1
InChIKey: HYGNBMVDUWDIPJ-MDZDMXLPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 337.41, ALogP 3.68, HBA 7, HBD 0, PSA 59.46, QED 0.57
Compound (SMILES): CCn1c(=O)oc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: VSOLOYHUEYHPLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.89, ALogP 4.13, HBA 6, HBD 2, PSA 117.13, QED 0.57
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3cccn3)ns2)n1
InChIKey: ABVDDASVOMPADO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 377.44, ALogP 2.87, HBA 9, HBD 2, PSA 101.61, QED 0.49
Compound (SMILES): Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3c(c21)CC(C)(C)O3
InChIKey: FDSXGLMEHAVMED-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by incubation with IL-1beta for 16 to 20 hrs measured after 10 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.93, ALogP 7.09, HBA 5, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): CCCCCCCC(=O)NCc1ccc(O)c(O)c1
InChIKey: KWOMLUSLANLTLK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant TRPV1 (unknown origin) expressed in HEK293 cells assessed as induction of calcium flux administered for 1 min followed by compound washout via perfusion for 1 min by FURA-2AM-dye based fluorescence assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 265.35, ALogP 3.07, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)N2CCCCC2)C1
InChIKey: PDGMUYOWMMAPOK-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 364.48, ALogP 1.2, HBA 5, HBD 1, PSA 85.43, QED 0.88
Compound (SMILES): CCC[C@@H](C(=O)Nc1cccc(-c2cnn(C)c2)c1)N1C/C(=N/N(C)C)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O
InChIKey: NXHYJWBLLSRBTJ-GJZUVCINSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human KLK5 using Boc-Val-Pro-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.13, ALogP 4.02, HBA 7, HBD 2, PSA 104.09, QED 0.35
Compound (SMILES): CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: JNYHQYRTYFSMSQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) (unknown origin) expressed in Escherichia coli Rosetta2 DE3 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.56, ALogP 4.59, HBA 9, HBD 3, PSA 135.78, QED 0.3
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)Nc1cccc(-c2ccccc2)c1
InChIKey: HLLYKFRFUCJBRJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Activation of MAGL in mouse B16-F10 cells using 7-HRA as substrate preincubated for 60 mins followed by substrate addition measured every 2.5 mins for 2 hrs by fluorescence assay
Measurement: EC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 364.45, ALogP 6.66, HBA 1, HBD 2, PSA 41.13, QED 0.42
Compound (SMILES): O=C(Cc1cnccn1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: IXQFLXHIVABAFT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.44, ALogP 4.96, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): N#CCN(Cc1ccccc1)C(=O)c1cc([N+](=O)[O-])ccc1O
InChIKey: MMEZOKDCVMUYOH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Non-competitive inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 311.3, ALogP 2.47, HBA 5, HBD 1, PSA 107.47, QED 0.52
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3ccccc3)cnn12
InChIKey: ICYCWACHPRPMAN-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 278.27, ALogP 1.47, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CCCCCc1ccc(-c2ccc3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
InChIKey: ZHLPFTVHHADULF-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 391.52, ALogP 4.56, HBA 5, HBD 1, PSA 70.14, QED 0.6
Compound (SMILES): COC[C@H]1CN[C@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: DRKVKHDMRAXUGE-TYNCELHUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(-c2c(C)c(-c3cc(Cl)cc(Cl)c3)nn2C(C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIKey: KDXDMXYJOCJVED-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 536.46, ALogP 6.95, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@@H]1c1ccccc1
InChIKey: RULGWHWQJLRHOQ-IEBWSBKVSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of SPTLC2 (unknown origin)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 542.95, ALogP 4.46, HBA 6, HBD 1, PSA 93.01, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIKey: BMZQKFIGQSREGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.58, ALogP 3.75, HBA 8, HBD 4, PSA 123.75, QED 0.34
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2C#N)C1
InChIKey: CWAIOVNNKSJAAJ-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.45, ALogP 1.73, HBA 6, HBD 1, PSA 105.98, QED 0.74
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCCO4)CC2)ccc1Br
InChIKey: FDOSPKRVBCLSMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 516.48, ALogP 5.33, HBA 5, HBD 0, PSA 48, QED 0.42
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCC[C@H]1CC(=O)O
InChIKey: BLIQTLNMKLWHCK-LBPRGKRZSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.52, ALogP 5.71, HBA 5, HBD 1, PSA 76.37, QED 0.45
Compound (SMILES): COCCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1
InChIKey: MODJHMRBWBXABJ-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 18150 nM (pChEMBL 4.739999771118164)
Descriptors: MW 439.52, ALogP 5.7, HBA 7, HBD 2, PSA 102.99, QED 0.33
Compound (SMILES): CCCCn1c(Sc2cccc(OC)c2)c(C)c2c(N)nc(N)nc21
InChIKey: HDNKCXNGZLCJHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.48, ALogP 3.86, HBA 7, HBD 2, PSA 91.98, QED 0.7
Compound (SMILES): COc1ccc(C/C(=N\O)c2nc3ccc(OC)cc3o2)cc1
InChIKey: WQJSDXPDBPDENI-XDJHFCHBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Competitive inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.32, ALogP 3.27, HBA 6, HBD 1, PSA 77.08, QED 0.44
Compound (SMILES): Cc1ccc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIKey: YLQFVVLUOPIKAX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.42, ALogP 2.89, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCNCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XQNVPMXXSFWGDE-DKHFRPBWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 630.96, ALogP 8.21, HBA 4, HBD 4, PSA 81.59, QED 0.15
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccc(F)cc4)n(C4CCOCC4)c3n2)cc1
InChIKey: YVXVVBRYZHAWFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 508.62, ALogP 5.15, HBA 9, HBD 1, PSA 77.33, QED 0.33
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(S(N)(=O)=O)c2)cc1
InChIKey: HZTQGCGGNAIHBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: GAL4-RORgamma Transactivation: The RORγ transactivation model was developed from the line HG5LN, which is a HeLa line that stably expresses a luciferase reporter gene controlled by a pentamer of the GAL4 recognition domain of yeast and of a β-globin promoter. The HG5LN line was stably transfected by the DNA-binding domain (DBD) of GAL4 fused to the ROR gamma ligand-binding domain (LBD). Molecules that inhibit the ROR gamma constitutive activity reduce the luciferase expression, thus leading to a reduction in the emitted luminescence.The cells are seeded in 384-well plates (5000 cells in 45 μL/well of culture medium containing 10% fetal calf serum) and incubated for 4 hours at 37° C., 5% CO2. 5 μL of the test molecules (compounds described in the tables described above) are then added to each well and the plates are incubated for 18 hours at a temperature of 37° C. under 5% of CO2. 20 μL of luciferase substrate (Promega) are added to each well and the luminescence emitted is read by a microplate reader.The luminescence units (RLU) are normalized by positive controls (POS containing a saturated concentration of benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]) and negative controls (NEG containing DMSO): % inhibition=((RLU−NEG)*100)/(POS−NEG). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 510.68, ALogP 3.55, HBA 6, HBD 1, PSA 116, QED 0.52
Compound (SMILES): CCCCCCC(C)NC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: JAGBBCKTZUCCAB-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 5.06, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C(C)(C)C)n2)CC1
InChIKey: ALAZHWIZHNQBFD-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Reversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.69, ALogP 3.23, HBA 5, HBD 2, PSA 94.64, QED 0.35
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C(F)(F)F)cc2)c1
InChIKey: SPGCFZXNJYGZNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 363.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2F)c1
InChIKey: DOZDKMPUJLMVHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 347.73, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCCCC(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: WUKNQQGJECYIRR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.53, ALogP 5.82, HBA 4, HBD 2, PSA 86.92, QED 0.34
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UMOAAMQGRRCHPA-GJCOWUBNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 395.63, ALogP 6.64, HBA 2, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CC5)C4)c3c2)cn1
InChIKey: VHJUNSAHYMIUCR-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 389.46, ALogP 3.12, HBA 6, HBD 1, PSA 80.24, QED 0.72
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(O)C(F)(F)F)cc4)n3)c2c1
InChIKey: FJJYLFOCODVIDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.43, ALogP 4.9, HBA 6, HBD 2, PSA 75.86, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NO)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1
InChIKey: SRUSGFVPPVTIQP-YYSDWVBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 126.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 547.41, ALogP 4.43, HBA 4, HBD 5, PSA 123.32, QED 0.13
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(N(C)CC3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: VVPMPNSAQCKPKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: GAL4-RORgamma Transactivation: The RORγ transactivation model was developed from the line HG5LN, which is a HeLa line that stably expresses a luciferase reporter gene controlled by a pentamer of the GAL4 recognition domain of yeast and of a β-globin promoter. The HG5LN line was stably transfected by the DNA-binding domain (DBD) of GAL4 fused to the ROR gamma ligand-binding domain (LBD). Molecules that inhibit the ROR gamma constitutive activity reduce the luciferase expression, thus leading to a reduction in the emitted luminescence.The cells are seeded in 384-well plates (5000 cells in 45 μL/well of culture medium containing 10% fetal calf serum) and incubated for 4 hours at 37° C., 5% CO2. 5 μL of the test molecules (compounds described in the tables described above) are then added to each well and the plates are incubated for 18 hours at a temperature of 37° C. under 5% of CO2. 20 μL of luciferase substrate (Promega) are added to each well and the luminescence emitted is read by a microplate reader.The luminescence units (RLU) are normalized by positive controls (POS containing a saturated concentration of benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]) and negative controls (NEG containing DMSO): % inhibition=((RLU−NEG)*100)/(POS−NEG). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 521.75, ALogP 5, HBA 6, HBD 1, PSA 90.77, QED 0.48
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1[N+](=O)[O-]
InChIKey: YSHINJOWYCKPPB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 478.51, ALogP 3.05, HBA 9, HBD 1, PSA 132.61, QED 0.42
Compound (SMILES): Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
InChIKey: YDDOAPQWJXNTGN-KKXMJGKMSA-N
Target: Lysine-specific histone demethylase 1A/REST corepressor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P2K3
Assay: Inhibition of human recombinant LSD1/CoREST3 expressed in Escherichia coli using monomethylatedH3meK4 peptide as substrate preincubated for 15 mins followed by substrate addition measured after 12 mins by fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 651.81, ALogP 2.92, HBA 8, HBD 8, PSA 203.78, QED 0.05
Compound (SMILES): COCCCC1CCCCN1C(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: FKHACMIQRQBFHP-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.62, ALogP 4.39, HBA 5, HBD 4, PSA 128.45, QED 0.31
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2c(F)cccc2Cl)s1
InChIKey: RYLAGSWTOWKFND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 400.78, ALogP 5.43, HBA 4, HBD 1, PSA 55.98, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3cccc3)ns2)n1
InChIKey: RKRJYSMZCAUETE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 376.45, ALogP 3.48, HBA 8, HBD 2, PSA 88.72, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: MVQSZXIVEQECJQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.56, ALogP 3.11, HBA 8, HBD 3, PSA 102.07, QED 0.5
Compound (SMILES): CCN(CCCCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1N(C)C
InChIKey: CSWIIFCYYUHBNG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 471.67, ALogP 5.23, HBA 7, HBD 0, PSA 46.94, QED 0.32
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MZSNHXJFDSBOBA-YQUHGRJISA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 600.93, ALogP 8.97, HBA 3, HBD 3, PSA 75.35, QED 0.21
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(C4=Nc5cscc5NC(=O)C4)cc3)cc2C(F)(F)F)CC1
InChIKey: OKHZIVXQKINVAO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb (unknown origin) after 40 mins in presence of [gamma-33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 570.64, ALogP 6.01, HBA 6, HBD 3, PSA 89.07, QED 0.34
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccncc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: YKQSNKYYLKARPT-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): COc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: SVCKUILRFZXYLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 325.32, ALogP 2.55, HBA 6, HBD 1, PSA 86.47, QED 0.75
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIKey: LDMTYFYLRWWQGZ-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.44, ALogP 1.77, HBA 7, HBD 1, PSA 125.33, QED 0.51
Compound (SMILES): O=C(O)/C=C/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: LKTOPEFGKFLADU-ZPUQHVIOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 428.46, ALogP 5.93, HBA 3, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): CC(=O)NC1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: SFLOLDSFURSREE-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 555.7, ALogP 1.9, HBA 7, HBD 4, PSA 140.73, QED 0.39
Compound (SMILES): Nc1cccc(-c2cc(-c3ccccc3)cc3nc(N)n(CC4CCCO4)c(=O)c23)c1
InChIKey: VEWFKNUERSAOIS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 412.49, ALogP 4.07, HBA 6, HBD 2, PSA 96.16, QED 0.49
Compound (SMILES): COc1ccccc1-c1nnc2sc(/C=C/c3ccco3)nn12
InChIKey: SDVMNLXLFVWQDH-CMDGGOBGSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.37, ALogP 3.62, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2c(F)cccc2C(F)(F)F)s1
InChIKey: HWKYRJMHDGNBPL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORgamma LBD (265 to 518 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.34, ALogP 5.8, HBA 4, HBD 1, PSA 55.98, QED 0.42
Compound (SMILES): Cn1cc(-c2nn(Cc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)c(=O)c3ccccc23)cn1
InChIKey: QDTOATMXXSCADG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 513.62, ALogP 3.94, HBA 7, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): O=C(O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: LXTPJGLETQTADQ-KGVSQERTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.42, ALogP 5.37, HBA 3, HBD 2, PSA 66.76, QED 0.58
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: UDSBKTLSAYWGIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 424.5, ALogP 5.43, HBA 4, HBD 2, PSA 86.92, QED 0.41
Compound (SMILES): CCNC(=O)c1cc2c(-c3cccc(OCCCCCCOc4ccc(Nc5nc(-c6cnn(CCCCCCC(=O)NO)c6)c6cc[nH]c6n5)cc4)c3)nc(N)nc2s1
InChIKey: AAEICMCECKWAAC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 832, ALogP 8.04, HBA 14, HBD 6, PSA 220.11, QED 0.02
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: RJXWGPDMMDILGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.42, ALogP 4, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: VSVQPLIGJXQIFP-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 386.44, ALogP 0.9, HBA 6, HBD 5, PSA 110.38, QED 0.53
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(Br)n2)CC1
InChIKey: VRRJDMUPNGGFJB-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Reversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 5650 nM (pChEMBL 5.25)
Descriptors: MW 542.48, ALogP 2.69, HBA 5, HBD 2, PSA 94.64, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4ccc(Cl)cc4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PDHOXFCDPDNUDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 521.03, ALogP 4.34, HBA 9, HBD 2, PSA 100.44, QED 0.3
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2cccc(-c3c(C)noc3C)c2)cc1)C(=O)O
InChIKey: GKUNICUZFCNKOS-ZWGOZCLVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium levels measured for 1 hr by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 351.4, ALogP 4.55, HBA 4, HBD 1, PSA 72.56, QED 0.68
Compound (SMILES): COc1ccccc1CN(C)CCCCCCn1sc2cc(OC)c(OC)cc2c1=O
InChIKey: WFSYCTDTTKZFIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.6, ALogP 4.78, HBA 7, HBD 0, PSA 52.93, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4cc(Cl)cc(Cl)c4)nn3[C@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DIMJDZRCNOLERT-HXUWFJFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 602.52, ALogP 7.81, HBA 5, HBD 2, PSA 93.45, QED 0.18