lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)CN(C)[C@@H](C)C(=O)c2c[nH]c3ccccc23)c1
InChIKey: RMZLXHAPIKESKA-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3.32, HBA 4, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): Cc1cc(N(C)C)n2ncnc2n1
InChIKey: MSJUHPRQAUZYLY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.21, ALogP 0.5, HBA 5, HBD 0, PSA 46.32, QED 0.64
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)CO)n2c(=N)n(C(C)c3ccc(C)cc3)c3cccnc32)cc1
InChIKey: ZIZMJSPORAEHOB-AKRCKQFNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 457.58, ALogP 3.44, HBA 6, HBD 3, PSA 95.93, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: VKXUSZPXSRHGHE-JWKAYOJOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 5072.77
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@@H](CSC(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O
InChIKey: BKAULWFWLHBRAR-XLEJMDOOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase N (unknown origin) using Ala-AMC as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 682.25, ALogP 4.29, HBA 11, HBD 3, PSA 143.73, QED 0.2
Compound (SMILES): Cc1ccc(C[C@@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccc(C)cc32)cc1
InChIKey: QWVQQTGIGJKYMF-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.54, ALogP 4.67, HBA 4, HBD 2, PSA 53.94, QED 0.49
Compound (SMILES): CCCNc1ncnc2c1oc1nc(C)c(Cl)c(C)c12.Cl
InChIKey: NTBYBTOSEHKQMT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 290.75, ALogP 3.86, HBA 5, HBD 1, PSA 63.84, QED 0.79
Compound (SMILES): COc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)c1.Cl
InChIKey: WRRGULMTQSEFPX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 320.39, ALogP 4.5, HBA 4, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): FC(F)(F)c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIKey: DEVVDJCRLJUDBW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.49, ALogP 6.14, HBA 5, HBD 1, PSA 54.19, QED 0.34
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: YCLYWWBNCQGCMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.47, ALogP 4.3, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HLUAGYKZWJWHDF-FQEVSTJZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 420.56, ALogP 3.11, HBA 5, HBD 4, PSA 108.72, QED 0.38
Compound (SMILES): CC(C)(C#N)CN(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cn3)c2=O)cc1F)c1cccn2nccc12
InChIKey: LACQNCFWSGNAME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 558.52, ALogP 4.63, HBA 9, HBD 1, PSA 121.21, QED 0.31
Compound (SMILES): CCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: NHKCZLVLMXVCCP-QUSGSVDXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCNC(=N)N
InChIKey: WSEANAYUMHFLNY-LJAQVGFWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 618.93, ALogP 6.45, HBA 5, HBD 6, PSA 141.36, QED 0.03
Compound (SMILES): COc1ccc2c(C)c(C(=O)N3CCCCC3)sc2c1
InChIKey: QJAJEARBLLXKEO-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Competitive type of inhibition at human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 289.4, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1c(C2CCN(S(=O)(=O)c3cnn(C)c3Cl)CC2)cn2ncnc2c1F
InChIKey: ZDZQEYCHDXMLLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 412.88, ALogP 2.13, HBA 7, HBD 0, PSA 85.39, QED 0.66
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCCN1CCCC1
InChIKey: CLQKBNIMJUBBCW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 304.43, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Clc1ccc2c(c1)CC(NC1CCOCC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: LAFORZKUCBMFDX-BCHSRONZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 494.04, ALogP 4.66, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2ccccc2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: XVCUVNJNMFUYJV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.66, ALogP 5.73, HBA 4, HBD 2, PSA 62.81, QED 0.27
Compound (SMILES): CCOC(=O)C1=NN(C2CCCCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: MQTQJFOZONMLPL-CPJSRVTESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.39, ALogP 5.63, HBA 5, HBD 1, PSA 71, QED 0.55
Compound (SMILES): CCCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: SCPSOJCKRZWOIP-CXZFQFMRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol at 1000 uM by spectrometric analysis relative to control
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 317.47, ALogP 1.32, HBA 5, HBD 5, PSA 92.95, QED 0.35
Compound (SMILES): Cc1ccc(CC(CNC(=O)CN(C)C)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: SILJBXJLCUJMJQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.63, ALogP 4.05, HBA 5, HBD 2, PSA 66.05, QED 0.39
Compound (SMILES): N#Cc1ccc2c(c1)C(C(=O)NCc1ccc(F)cc1)N(Cc1cnc(NC(=N)N)s1)C2=O
InChIKey: YLZYXNLZSAJYJT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.5, ALogP 2.47, HBA 6, HBD 4, PSA 147.99, QED 0.33
Compound (SMILES): Cl.O=C(O)CCCc1cnnn1[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: FLSGINVOYVTZBL-ARHYHGMQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from rat GluK2
Measurement: Ki = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 326.31, ALogP -0.63, HBA 7, HBD 4, PSA 154.64, QED 0.49
Compound (SMILES): CCN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: SJZASGZDGOUHJO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00590
Assay: Agonist activity at human ACKR2 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.54, ALogP 5.06, HBA 3, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1-c1ccccc1
InChIKey: GFQMYECKUFYUSH-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 582.08, ALogP 7.47, HBA 6, HBD 2, PSA 79.38, QED 0.17
Compound (SMILES): Cc1nc2oc3c(NC4CC4(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: OGVHRWWOBKVVEY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.79, ALogP 4.25, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): CCCCC1CCC(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1
InChIKey: QHXIEOUYOSYVEB-PFHORGDFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 465.64, ALogP 3.33, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: SGYYQMJPGDIKMA-OAHLLOKOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.56, ALogP 5.01, HBA 10, HBD 1, PSA 121.24, QED 0.33
Compound (SMILES): CCCCc1ccc(OCC[C@H](Cc2ccccc2)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1
InChIKey: MODVIBIQWGRYGN-MGWNKBHLSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 831.03, ALogP 1.96, HBA 9, HBD 9, PSA 262.38, QED 0.02
Compound (SMILES): COc1cccc2c1NCC2C(=O)N[C@H]1CCN(c2ccc(C)cc2)C1
InChIKey: FRPHVMCKSYBPIY-BUSXIPJBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.45, ALogP 2.91, HBA 4, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(F)c4c(c3)CCCN4)CC2)s1
InChIKey: WQWMVVVYQFNXKX-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 13.24 nM (pChEMBL 7.880000114440918)
Descriptors: MW 412.53, ALogP 3.86, HBA 5, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: RNALORNFLHWMDN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 5.29, HBA 6, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Nc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
InChIKey: QKDBOJCTMDJVMH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 371.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.21, QED 0.57
Compound (SMILES): COc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)N(C)CCCN(C)C2=O
InChIKey: VRBGBRASZJQZMU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 395.39, ALogP 3.16, HBA 6, HBD 1, PSA 70.59, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCCC3)N2)cc1
InChIKey: WSYDKNXHXSELKW-FCHUYYIVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 432.52, ALogP 3.35, HBA 4, HBD 5, PSA 106.25, QED 0.31
Compound (SMILES): Cc1ccc(CC(CNC(=O)c2ccccc2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: RUNGRPLELDGZQJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.64, ALogP 5.8, HBA 4, HBD 2, PSA 62.81, QED 0.28
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCOCC1
InChIKey: INZZQBRQZLCJQA-HHHXNRCGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 586.74, ALogP 4.44, HBA 6, HBD 2, PSA 103.03, QED 0.38
Compound (SMILES): c1cnc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: QBGZPCJAMIHXNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.36, ALogP 3.81, HBA 6, HBD 1, PSA 76.73, QED 0.6
Compound (SMILES): CCCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: SCPSOJCKRZWOIP-GIWQNAIZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 317.47, ALogP 1.32, HBA 5, HBD 5, PSA 92.95, QED 0.35
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1Cc1cc2ncccc2[nH]1
InChIKey: YXPLZOYUGUVWOT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.44, ALogP 3.72, HBA 3, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): CCCCCCCCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-IPKIFZQUSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CNECUAFEZZZMQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 460.02, ALogP 6.07, HBA 3, HBD 1, PSA 31.5, QED 0.36
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Br)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: GVSSEJUGEJTADP-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.28, ALogP 3.29, HBA 4, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: CDEVDINBEWURLD-RDDNVDJKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to N-terminal MDM2 (24 to 109 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 2064.29
Compound (SMILES): Cc1nc2ncnn2c(NCc2ccc(C(=O)O)cc2)c1Cc1cccc(N)c1
InChIKey: VPGABATVEBFSSL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.43, ALogP 2.92, HBA 7, HBD 3, PSA 118.43, QED 0.43
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: JFTUFKKXZWNOMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 478.64, ALogP 6.07, HBA 4, HBD 1, PSA 55.29, QED 0.3
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(Cl)c3)c2=O)c1
InChIKey: GNPKXYIFNQXYPF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Binding affinity to N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 524.85, ALogP 5.53, HBA 8, HBD 0, PSA 58.28, QED 0.25
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(N4CCOCC4)on3)cc2)c1
InChIKey: IJPOYMJGUPXNND-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 336.4, ALogP 3.19, HBA 6, HBD 1, PSA 63.42, QED 0.77
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: JGLCCKSTFKAEJE-OAQFHQNDSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of recombinant human PARL using KSp106 as substrate
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 777.96, ALogP 1.27, HBA 9, HBD 6, PSA 218.13, QED 0.07
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: KWIFKXZYXNGXDF-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Ser-Arg-Gly-Ala-Ile-Tyr-Lys-Lys-TAMRA as substrate by FRET assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 561.58, ALogP 4.08, HBA 5, HBD 3, PSA 115.81, QED 0.3
Compound (SMILES): Nc1nc(N2CCC3(CC2)c2ccccc2CC[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: LMHITKMDUAQSCH-QGZVFWFLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.03, ALogP 3.65, HBA 8, HBD 3, PSA 119.97, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccc(C(=O)NO)cc1)CC3
InChIKey: CCBYCIZUNPJYKX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 335.41, ALogP 3.15, HBA 3, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): Cc1ccc(C[C@H](CNC(=O)CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: CXVSRMKXOCVSJS-HSZRJFAPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.56, ALogP 3.48, HBA 5, HBD 3, PSA 83.04, QED 0.39
Compound (SMILES): CCC1CC1Nc1ncnc2c1oc1nc(C)c(Cl)c(C)c12.Cl
InChIKey: MGXKOPZYLYUFNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 316.79, ALogP 4.25, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): CSc1ccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)cc1
InChIKey: CEGJOXHRMNNQTL-YCRREMRBSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 351.45, ALogP 2.09, HBA 5, HBD 2, PSA 91.92, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: NWDBTPCKVPWWCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 451.44, ALogP 5.55, HBA 6, HBD 3, PSA 141.18, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: WFFMFMRGRIMFGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 606.44, ALogP 8.43, HBA 6, HBD 2, PSA 102.69, QED 0.17
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@H]2CC[C@H](O)CC2)ncc1Cl
InChIKey: FXAIHFVIKDJIAK-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 139.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.94, ALogP 4.07, HBA 6, HBD 2, PSA 92.18, QED 0.77
Compound (SMILES): C[C@@H]1CC(=O)N(C)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: RETKLWRAQHDTTN-GKRUPDCOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 438.66, ALogP 5.25, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: YDKWOQOCHSYKHW-YVLHZVERSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 408.41, ALogP 0.66, HBA 5, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Cl)cc2Cl)ccc1C[C@H]1COC(=O)N1
InChIKey: SFFWPBBLDFXLFJ-HNNXBMFYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.27, ALogP 3.83, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): OC[C@H]1O[C@@H](c2n[nH]c(=S)n2-c2cc(Cl)ccc2OC(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O
InChIKey: PDBGKFQLIRIXRB-RBUQIHAASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 655.39, ALogP 4.07, HBA 11, HBD 4, PSA 143.47, QED 0.14
Compound (SMILES): CC(C)[C@H]1CN(C)CCN1Cc1cc(C(=O)Nc2cccc(C3([C@@H](F)c4nncn4C)CC(F)(F)C3)c2)nc(C2CC2)c1
InChIKey: ITOYFVXIFVKLPE-IZLXSDGUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 595.71, ALogP 5.49, HBA 7, HBD 1, PSA 79.18, QED 0.35
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)NCCc1ccccc1)C(C)C
InChIKey: SXIRKNRHMNHFON-KMAVCZJNSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of GlpG in wild-type Escherichia coli MC4100 using MBP-Flag-LacYTMD2-Trx as substrate
Measurement: EC50 = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 654.77, ALogP -1.22, HBA 8, HBD 9, PSA 253.15, QED 0.04
Compound (SMILES): COc1cccc2c1n(Cc1ccccc1C(F)(F)F)c(=O)n2C1CCN(c2c(C)cccc2C)CC1
InChIKey: ONKTXFDNNPZTSN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.57, ALogP 6.34, HBA 5, HBD 0, PSA 39.4, QED 0.32
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SGUUCNBNOATICX-SFHVURJKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 392.51, ALogP 2.32, HBA 5, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)NCC(C)OC)c3)nc2c1
InChIKey: ANOFSWIIEQJNKJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.29
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1Cl
InChIKey: KRWTZWUJASIORK-HAQNSBGRSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 3860.5 nM (pChEMBL 5.409999847412109)
Descriptors: MW 374.88, ALogP 2.92, HBA 6, HBD 4, PSA 104.96, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2C[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIKey: GHGYXSITKLEDOE-SANMLTNESA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Binding affinity to human DNMT1 expressed in Escherichia coli assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 496.61, ALogP 6.14, HBA 4, HBD 1, PSA 79.61, QED 0.34
Compound (SMILES): CCc1cc2c(cc1-c1ccn(CCCN(C)C)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OIIPLUSQGIIGMV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type His-tagged human RET by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(C)c4ncccc4c3)CC2)s1
InChIKey: XDPJQIOLCUHNOH-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 51.56 nM (pChEMBL 7.289999961853027)
Descriptors: MW 404.54, ALogP 4.22, HBA 5, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DMISJRXNJRRGLZ-SANMLTNESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 445.61, ALogP 5.07, HBA 5, HBD 2, PSA 63.25, QED 0.32
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCCCCCC(=O)NO)cc1
InChIKey: JMGBOFILWHRFIT-CYVLTUHYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.5, ALogP 1.19, HBA 5, HBD 4, PSA 127.84, QED 0.14
Compound (SMILES): FC(F)Oc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: PQNSSDSGQCUIBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: BNQBBYRXNOFSMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.71, ALogP 3.56, HBA 6, HBD 3, PSA 146.87, QED 0.33
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CC[C@@H](C)C[C@@H]2c2ccccc2)c1
InChIKey: BXDAMBGXEPRHHY-RDTXWAMCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C(F)(F)Oc1ccccc1
InChIKey: BKHDYNXKHVPUMA-JQWIXIFHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 284.31, ALogP 1.77, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1c(Cl)cnc2sc3c(NC4CC(c5ccncc5)C4)ncnc3c12
InChIKey: ZVMQBJVYZWZOMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 381.89, ALogP 4.95, HBA 6, HBD 1, PSA 63.59, QED 0.54
Compound (SMILES): CCN(CC)C(=O)COc1cc(C(C)C)ccc1C
InChIKey: YMUVDOUBCZRNBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 263.38, ALogP 3.37, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: CDOMZXDJQSLVRW-GATVXMMLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.36, ALogP -0.24, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)CN4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FYCQCPMFVPDYKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 385.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 723.9, ALogP 3.24, HBA 11, HBD 2, PSA 137.7, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)cc1Cl
InChIKey: FQALJGXBJDZGNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 386.88, ALogP 5.08, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4[nH]c(C)nc4c3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: DXVWDCOHXAEMCI-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.53, ALogP 1.58, HBA 7, HBD 3, PSA 131.16, QED 0.38
Compound (SMILES): COCC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: MFSWTADSYZHUKP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.59, ALogP 4.13, HBA 5, HBD 2, PSA 72.04, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: TUWPYQGVEGGDFL-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 530.71, ALogP 5.95, HBA 5, HBD 3, PSA 92.35, QED 0.27
Compound (SMILES): Cc1ccc(C[C@@H](C[S+](C)[O-])n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: WPCBJKOUFHJQMG-YNBNEFOKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.61, ALogP 4.75, HBA 4, HBD 1, PSA 56.77, QED 0.42
Compound (SMILES): Cc1nc2oc3c(N4CCCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: IKJOYHHBAATPLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.77, ALogP 3.64, HBA 5, HBD 0, PSA 55.05, QED 0.69
Compound (SMILES): COc1ncncc1C#CC1CCN(Cc2cnc(NC(C)=O)s2)CC1
InChIKey: CYWXVYUHUJXAQE-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 60.67 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.47, ALogP 2.16, HBA 7, HBD 1, PSA 80.24, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HGZJVQSIZLXIMU-SANMLTNESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 592.74, ALogP 5.15, HBA 9, HBD 3, PSA 136.47, QED 0.29
Compound (SMILES): CCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: ZHXPPQIQAUQDQP-NYJIBPJDSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIKey: RGXIZGYNKRINNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.66, ALogP 4.99, HBA 6, HBD 1, PSA 85.13, QED 0.33