lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)NCCc3nc4ccccc4[nH]3)c1)C2=O
InChIKey: YUGPMHBCTWCTLL-STZFKDTASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.47, ALogP 3.25, HBA 5, HBD 3, PSA 127.17, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(-c5ccccc5)c4n3)cc2)CC1
InChIKey: SFDJTZZKIFNVEL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 557.49, ALogP 6.25, HBA 7, HBD 1, PSA 66.29, QED 0.28
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)c(F)c3)sc2n1
InChIKey: ZASHZDCDYRYABJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 431.51, ALogP 2.85, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)cc2)c1
InChIKey: PRUXRHAEZXWKAO-LGUFXXKBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.98, ALogP 3.94, HBA 7, HBD 3, PSA 126.32, QED 0.41
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H]2C[C@H]2[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: UFZNTPJAQZUVCZ-VYPMLHQSSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.43, ALogP -0.19, HBA 9, HBD 4, PSA 162.4, QED 0.42
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: OMBBXCDTSGWLCU-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 504.61, ALogP 2.57, HBA 6, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CC4(COC4)C3)cc21
InChIKey: PRUJNFMDYCFTPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.48, ALogP 2.6, HBA 8, HBD 1, PSA 94.4, QED 0.63
Compound (SMILES): Nc1c(C(=O)Nc2ccc(C(=O)NC3CC3)s2)cnn1-c1ccccc1
InChIKey: KOKSNHGTFSNKEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 367.43, ALogP 2.66, HBA 6, HBD 3, PSA 102.04, QED 0.65
Compound (SMILES): O=C(Cc1ccc(O)c(F)c1)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: USPMYDSZRGKZRU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 448.37, ALogP 3.52, HBA 4, HBD 4, PSA 98.66, QED 0.2
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: NAFKKKRRQQLUKR-JMQWPVDRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 426.47, ALogP 2.46, HBA 6, HBD 4, PSA 117.12, QED 0.34
Compound (SMILES): Clc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1
InChIKey: JYOUOVVRHOQQJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK-293 cells incubated for 90 mins by radioligand displacement assay based Cheng-Prusoff equation analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.96, ALogP 4.59, HBA 5, HBD 0, PSA 37.19, QED 0.63
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-DEDYPNTBSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)Cc1ccccc1)OCc1ccccc1
InChIKey: JSIMZLXUNMBVPN-OSEFVOAZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 505.62, ALogP 5.36, HBA 4, HBD 2, PSA 80.32, QED 0.29
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4CCC(=O)CC4)cc3n2)cc1Cl
InChIKey: BMDNNOKODQDGPM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 384.86, ALogP 4.9, HBA 5, HBD 0, PSA 52.83, QED 0.64
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccsc2)c1
InChIKey: LUAAERUIRSDRHS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.44, ALogP 3.04, HBA 4, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: VYJCGTLPKMMNFS-LQRGHNFGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2541.93
Compound (SMILES): COc1ccc(-c2nc(NC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: ARLFGJNFOMNXIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 553.65, ALogP 7.59, HBA 6, HBD 1, PSA 46.62, QED 0.24
Compound (SMILES): O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1ccc(O)c(Br)c1
InChIKey: SZTPFACLHBXGIV-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.32, ALogP 4.79, HBA 6, HBD 1, PSA 72.94, QED 0.38
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@@H](O)C2)cn1
InChIKey: WDQHHGIWBRALLU-TXEJJXNPSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.37, ALogP 2.57, HBA 5, HBD 3, PSA 96.37, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCOCC4)c(F)c3n2)cc1Cl
InChIKey: UCGLEPKCJLWZNJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.91, ALogP 3.02, HBA 8, HBD 2, PSA 86.28, QED 0.57
Compound (SMILES): Fc1ccccc1Cc1cnc(-c2cccnc2)nc1Cl
InChIKey: DNHIGUCRRJRJJF-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.74, ALogP 3.92, HBA 3, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): O=C(Nc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1)C1CC1
InChIKey: MDEAPZKGJFXECF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.56, ALogP 5.92, HBA 5, HBD 2, PSA 92.15, QED 0.31
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CCC(O)CC3)cc21
InChIKey: LPYVCRAUJKJWEM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.59, ALogP 4.37, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): COC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIKey: HAHBYABDAIXZLF-INIZCTEOSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 441.94, ALogP 4.54, HBA 6, HBD 2, PSA 80.32, QED 0.54
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccc(O)cc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: WPQKFEHQRFPJOU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 444.49, ALogP 5.59, HBA 5, HBD 2, PSA 83.28, QED 0.37
Compound (SMILES): O=C(Cn1ncnn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: VWKYCOMMOLNSLU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.87, ALogP 1.21, HBA 9, HBD 2, PSA 135.24, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JQENMIHVVBTWDQ-ZRFHBHASSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3838.29
Compound (SMILES): CN(C)CCC(C)(C)Nc1cc(-c2ccncc2)nc2cnccc12
InChIKey: TYXFMQAZTBCIGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.46, ALogP 3.83, HBA 5, HBD 1, PSA 53.94, QED 0.74
Compound (SMILES): CCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: SYBIETZSDORFFL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 555.73, ALogP 4.7, HBA 7, HBD 2, PSA 99.15, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccc(Cl)cc1
InChIKey: CYSACDGNNCNMSF-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 485.35, ALogP 6.41, HBA 4, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ASNAUNPDZQZPNV-JPRFQKQGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 2893.49
Compound (SMILES): CC(C)c1c(Nc2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: NRZMYIARNBQGHS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 293.33, ALogP 2.76, HBA 5, HBD 2, PSA 85.98, QED 0.78
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\NC(=N)N)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: QNOOOEYVHYMLKZ-PMNKRFBHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 524.79, ALogP 6.66, HBA 4, HBD 3, PSA 100.56, QED 0.12
Compound (SMILES): N#Cc1ccc(-c2cc(=O)n3nc(C4CC4)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: UCBZEXSWKYUHJC-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 386.84, ALogP 4.76, HBA 4, HBD 1, PSA 73.95, QED 0.55
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc3c(c1)OCO3)CC2)N1CCCCC1
InChIKey: HHIOBJOYKBVZHL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.59, ALogP 3.92, HBA 6, HBD 1, PSA 68.62, QED 0.59
Compound (SMILES): COC(=O)/C=C/c1[nH]c2ccccc2c1-c1nc2ccccc2nc1Cl
InChIKey: BUFDEYKSUQNJCV-ZHACJKMWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged human PDE4B expressed in Sf9 cells using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 363.8, ALogP 4.62, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): c1ccc(-c2noc(CSc3nnc(-c4ccncc4)o3)n2)cc1
InChIKey: HNTUWEZDVRVSFY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.36, ALogP 3.47, HBA 8, HBD 0, PSA 90.73, QED 0.51
Compound (SMILES): Cc1cc2nc(-n3ncc(C(=O)N4CCC(C(F)(F)F)CC4)c3C)[nH]c(=O)c2s1
InChIKey: VLFGCZALTORUTC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.44, ALogP 3.2, HBA 6, HBD 1, PSA 83.88, QED 0.68
Compound (SMILES): CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccccc2C4=O)CC1
InChIKey: SWZUEZDIXYKAGY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.42, ALogP 1.68, HBA 6, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): O=c1cc(-c2cc(Cl)cc(Cl)c2)oc2c1ccc1ccccc12
InChIKey: MUXNCWKFJVXJGD-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 341.19, ALogP 5.92, HBA 2, HBD 0, PSA 30.21, QED 0.4
Compound (SMILES): COc1cc(N(CC2CC2)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: DYCFLMITMCVXQM-STQMWFEESA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 436.84, ALogP 4.47, HBA 5, HBD 1, PSA 79.73, QED 0.49
Compound (SMILES): CCN1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: SISRHQZVDUZECY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 371.51, ALogP 2.53, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): CN(c1cccc2c1CN(c1nc(Nc3ccc(C(F)(F)F)cc3)ncc1C(F)(F)F)C2)S(C)(=O)=O
InChIKey: UHMYZGMHPYIWGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 531.48, ALogP 5.17, HBA 6, HBD 1, PSA 78.43, QED 0.46
Compound (SMILES): Nc1ccc2oc(NC3CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: XTJDENGCGQYVRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 322.41, ALogP 3.49, HBA 5, HBD 2, PSA 67.32, QED 0.72
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIKey: AWHHAWOXEAPMLQ-OIFRRMEBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 658.8, ALogP 1.93, HBA 7, HBD 7, PSA 218.75, QED 0.06
Compound (SMILES): Fc1ccc2nnn(Cc3ccc(-c4ccc(Cl)cc4F)nc3)c2c1
InChIKey: YBRRVKPEVCHSJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 356.76, ALogP 4.47, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): COc1ccc(CCN(C(=O)OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2)cc1
InChIKey: WMGWWIZDKKAUOR-NHCUHLMSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.52, ALogP 4.51, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1cccc2c(CN3CCc4c(c(C(=O)NCc5cccc6ccccc56)nn4CCO)C3)cn(C)c12
InChIKey: NGPQOBKMPZSIIR-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 523.64, ALogP 4.02, HBA 7, HBD 2, PSA 84.55, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)[C@@H](C)CC
InChIKey: BLXDEJUJEVRFGG-FUULUUQGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 hrs by luciferase assay
Measurement: EC50 = 171.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 2616.03
Compound (SMILES): O=C(NO)c1ccc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIKey: CDUYFJPDIWPQPP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 388.45, ALogP 4.2, HBA 6, HBD 2, PSA 80.04, QED 0.4
Compound (SMILES): O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: UXTWQFFKOZIIBD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.54, ALogP 4.55, HBA 5, HBD 2, PSA 94.74, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)cc(-c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: NIPFGFUNZKNMAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 530.03, ALogP 7.48, HBA 6, HBD 1, PSA 78.85, QED 0.23
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccco2)C2=C(CCCC2=O)N1
InChIKey: QKYAQYDPAPUYOC-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 362.43, ALogP 4.19, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(S(=O)(=O)c4ccccc4)ccc3s1)CCNC2
InChIKey: AWIUVLWYNMFULE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 540.74, ALogP 4.83, HBA 8, HBD 3, PSA 100.19, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnc(N)o4)c(NCCCn4ccnc4)c3c2)cc1
InChIKey: IMTMHWAXSZULPV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.5, ALogP 4.24, HBA 9, HBD 2, PSA 116.91, QED 0.34
Compound (SMILES): CCn1cnc2c(-c3ccc(F)c(-c4cc5c(cc4OC)C(=O)N(C)C5)c3)cnnc21
InChIKey: XPSAGIQSESMIJK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-flumazenil from human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cell membranes measured after 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 417.44, ALogP 3.91, HBA 6, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N1CCc2ccccc2C1c1ccccc1
InChIKey: ONHACLFIIHPLGZ-IQACEWDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR in HEK293 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.65, ALogP 5.48, HBA 3, HBD 1, PSA 43.78, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: ZTIBFUYELMIERX-DGYQUFSYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 8415 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1006.17
Compound (SMILES): CCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1
InChIKey: QRUDZSUVRFKFHU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 2340.9 nM (pChEMBL 5.630000114440918)
Descriptors: MW 452.57, ALogP 4.35, HBA 8, HBD 2, PSA 101.28, QED 0.33
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(NC3CCOCC3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: MCIKPYLYFMLPMQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513.08, ALogP 6.32, HBA 6, HBD 3, PSA 70.59, QED 0.36
Compound (SMILES): CCCc1cc(C(=O)OC)c(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: HLKDZYINEJZWIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 361.51, ALogP 4.64, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: MFSCYWASAYBHEN-ZZUISSKASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2678.15
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2cccc[n+]2[O-])c1
InChIKey: YSCHUKONSJPIHK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.38, ALogP 1.89, HBA 4, HBD 2, PSA 102.21, QED 0.38
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnc(C)s1)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: LMXBCHXXOUDFDR-KVISLYRKSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 593.77, ALogP 1.47, HBA 9, HBD 4, PSA 169.58, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCN(CCC(F)(F)F)C3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UVVOARPQRFAGKJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.49, ALogP 2.4, HBA 7, HBD 1, PSA 91.53, QED 0.62
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)CS(=O)(=O)O
InChIKey: QKBNVHOVHIVAOY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after 120 mins by scintillation counting method
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 548.66, ALogP -0.19, HBA 10, HBD 4, PSA 161.88, QED 0.08
Compound (SMILES): CCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: QCRYTXZHQQWZGM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 442.65, ALogP 5.12, HBA 6, HBD 2, PSA 57.26, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SLWGAMHEUFJZOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant (696-end residues) by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.61, ALogP 3.9, HBA 9, HBD 2, PSA 100.44, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: DIFQOQWBAQGDGD-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 523.66, ALogP 6.27, HBA 7, HBD 4, PSA 135.44, QED 0.18
Compound (SMILES): CCOC(=O)NCCCCCC(=O)NCCc1ccccc1
InChIKey: OCQVQODPCPEAJG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 2.65, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CO[C@@H]1O[C@H](CNCCCCCCCn2c(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: WONWFSXISBJICE-UTBREEANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 595.78, ALogP 7.32, HBA 7, HBD 1, PSA 66.77, QED 0.15
Compound (SMILES): CCOc1cc2c(N[C@H](C)c3ccccc3)nc(C)nc2cn1
InChIKey: QNSLJMIHABCZLJ-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 308.39, ALogP 3.91, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N(C)[C@@H]4CCOC4)CC3)ccc2n1
InChIKey: SNVKHVKZGPBKQZ-DRCLYLBJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 555.64, ALogP 6.23, HBA 6, HBD 2, PSA 93.37, QED 0.35
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1Cc1ccc(Cl)cc1
InChIKey: ACLWXTPBDIUPDA-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.82, ALogP 4.15, HBA 5, HBD 1, PSA 93.3, QED 0.42
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@@H](C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: PLWFGVRFZQSLKE-QVMCWBLBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 684.88, ALogP 5.76, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: NLEHXOQPQQDQBB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli using L-dihydroorotate as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.33, ALogP 6.08, HBA 5, HBD 1, PSA 55.11, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: ZQHJEOXKQFKMJZ-NNLPPOLWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1716.96
Compound (SMILES): C=CCC(CO)(CO)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1
InChIKey: VCZSWGJNLYGKTR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.56, ALogP 4.14, HBA 5, HBD 3, PSA 78.51, QED 0.34
Compound (SMILES): CC(Oc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O)c1cccnc1
InChIKey: PDCSRTCLKOWKBA-OCKHKDLRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.33, ALogP 5.41, HBA 6, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(SCc1ccc(C(F)(F)F)cc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: OMPKLIZZPBEVTO-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 536.51, ALogP 0.56, HBA 12, HBD 4, PSA 188.7, QED 0.31
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: USRSUENXGCNYPN-BKKYOMMVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 969.12, ALogP -3.69, HBA 13, HBD 16, PSA 416.95, QED 0.02
Compound (SMILES): COc1ccc(N(Cc2noc(-c3cccc(F)c3)n2)C(=O)CCCCCC(=O)NO)cc1
InChIKey: MHPYVTZFWDQVSW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate measured after 60 mins by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 456.47, ALogP 3.87, HBA 7, HBD 2, PSA 117.79, QED 0.26
Compound (SMILES): Cc1c(C(=O)N2CC[C@@H]3CN(C(=O)OC(C)(C)C)[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FDUCVYURCMBBOF-RHSMWYFYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.5, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O
InChIKey: YNAYFRXTOMOISJ-QFMAMWGTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1695.01
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIKey: AQEAHNHLZHTJIX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.38, ALogP 1.63, HBA 6, HBD 1, PSA 88.81, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: FBLPQUFEFNKSRN-UVTDQMKNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 3.21, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc(Cl)nc1
InChIKey: AWVWETIIEWVCBP-CPSFFCFKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 470.73, ALogP 4.4, HBA 7, HBD 1, PSA 92.62, QED 0.52
Compound (SMILES): COc1ccc(-c2nn(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl
InChIKey: AKWIVZMGYKDVPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 6065 nM (pChEMBL 5.21999979019165)
Descriptors: MW 634.06, ALogP 7.37, HBA 7, HBD 1, PSA 81.51, QED 0.2