lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12)C(C)C)C(C)(C)C)C(N)=O
InChIKey: ITMXJGBZAREGLK-HDKRJUJCSA-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 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 2550.97
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc([C@@H]5C[C@@H]6CCCC[C@@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2-3)[nH]1)C(C)C
InChIKey: SNEIYIUSBNKFDK-LNIIRVOPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 12.16 nM (pChEMBL 7.920000076293945)
Descriptors: MW 790.97, ALogP 7.37, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: KICQCOSIQLKQBA-OZXSUGGESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assay: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132 homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol); 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 90 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: Assay Buffer is (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA). The concentration of NADPH and alpha-ketoglutarate in the Substrate Buffer is 20 μM and 1 mM, respectively.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 599.97, ALogP 5.07, HBA 5, HBD 1, PSA 106.4, QED 0.38
Compound (SMILES): CCCCc1nc(C)c(Cc2nc(C(C)C)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: UGHPBPUBHFOYKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 540.62, ALogP 5.05, HBA 9, HBD 1, PSA 132.7, QED 0.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCCN)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MXSJXPSHGDADFY-ZABOXFJKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 886.11, ALogP -0.43, HBA 12, HBD 9, PSA 284.25, QED 0.12
Compound (SMILES): CCCC(=O)NCCc1cc(OC)ccc1F
InChIKey: GAHURDTUQLQGEN-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 239.29, ALogP 2.29, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: RFSIDLDLGOAJBK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.47, ALogP 4.63, HBA 6, HBD 2, PSA 114.71, QED 0.37
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3c(c1)OCCO3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: DKOFOAFZZREFSH-ZLKJLUDKSA-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 496.53, ALogP 0.2, HBA 13, HBD 3, PSA 186.93, QED 0.42
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cn2)CC(C)(C)N1
InChIKey: QXHLSUPEFIPTPD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 338.84, ALogP 2.1, HBA 4, HBD 3, PSA 83.12, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
InChIKey: WMJNCDUCZLUGOV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): CN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3ccc4nn(C)c(Cl)c4c3)c2C)C1
InChIKey: OHRYSYNKTDKAKX-KRWDZBQOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.96, ALogP 3.83, HBA 7, HBD 1, PSA 91.77, QED 0.47
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc6c(c5)CCN6CC(F)(F)F)cc4)c12)CCC3
InChIKey: APNXXDTZYNCUQW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 506.53, ALogP 4.6, HBA 6, HBD 2, PSA 89.07, QED 0.41
Compound (SMILES): C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CFSAYQVTXBMPRF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): Cc1cc(C)n(-c2nnc(Nc3ccc4c(c3)OCCO4)c3ccccc23)n1
InChIKey: URMRFTCIRVMRIC-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.42, ALogP 3.95, HBA 7, HBD 1, PSA 74.09, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(Cl)cc2)cc1OC
InChIKey: AOOLOSMJMYXONW-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 485.99, ALogP 4.97, HBA 7, HBD 1, PSA 72.92, QED 0.48
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)ccc1OCc1ccsc1
InChIKey: PJCQQCKVANMHGD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.47, ALogP 4.23, HBA 5, HBD 3, PSA 80.36, QED 0.41
Compound (SMILES): CN(c1cccc2c1CN(c1nc(Nc3ccc(Cl)c(C(F)(F)F)c3)ncc1C(F)(F)F)C2)S(C)(=O)=O
InChIKey: SUCWHZBQTMVAQB-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 565.93, ALogP 5.83, HBA 6, HBD 1, PSA 78.43, QED 0.39
Compound (SMILES): Brc1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: DAAWBWUTQHPIQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 379.26, ALogP 5.87, HBA 3, HBD 1, PSA 38.06, QED 0.48
Compound (SMILES): CN1C(=O)S/C(=C\c2cc3nn[nH]c3cc2Br)C1=O
InChIKey: HKASIASUDHATEP-OQFOIZHKSA-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 339.17, ALogP 2.39, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): CN(c1nc(-c2cccnc2)nc2ccccc12)[C@@H]1CCc2ccccc2C1
InChIKey: VQHVGTSGQUJEJG-HXUWFJFHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 366.47, ALogP 4.69, HBA 4, HBD 0, PSA 41.91, QED 0.53
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: WCOOSQRRSLAKAN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 570.82, ALogP 8.26, HBA 4, HBD 0, PSA 42.01, QED 0.18
Compound (SMILES): N=C(N)c1cccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIKey: XDKJPSOJFONXJE-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 457.17, ALogP 5.65, HBA 2, HBD 2, PSA 54.8, QED 0.3
Compound (SMILES): Nc1ncnc2c1c(COCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: FCFKVFKIDWFDRZ-SCFUHWHPSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.48, ALogP -1.04, HBA 12, HBD 4, PSA 197.93, QED 0.32
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc([C@]34CCOC[C@H]3C4)n2)cc1
InChIKey: KJYGQABPFHCAMC-KUHUBIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.41, ALogP 2.96, HBA 4, HBD 2, PSA 76.14, QED 0.9
Compound (SMILES): O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1c(F)cccc1Cl
InChIKey: OUFCSOOPODDBIP-FMQZQXMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.73, ALogP 0.2, HBA 6, HBD 4, PSA 132.1, QED 0.43
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc2oc3ccccc3c2c1
InChIKey: RZPDUKNWHOFJGA-ALYCSSFPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 20984 nM (pChEMBL 4.679999828338623)
Descriptors: MW 567.77, ALogP 9.34, HBA 5, HBD 0, PSA 61.03, QED 0.17
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
InChIKey: ZNJUABQCCXFFKD-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.87, ALogP 3.61, HBA 6, HBD 3, PSA 96.92, QED 0.5
Compound (SMILES): CCCOc1ccc(NC(=O)C(N)=O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: AWQABYRDZAZRRY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 372.43, ALogP 1.77, HBA 5, HBD 3, PSA 127.17, QED 0.64
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)C)C(N)=O)C1=O
InChIKey: BDKRTYBYLACRQS-VNENSQMISA-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 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 2575
Compound (SMILES): Cc1ccccc1CNCC1CCN(Cc2ccccc2Cl)CC1
InChIKey: PCFIXLAJIDZRHS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.91, ALogP 4.65, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc2c(c1)COC2(C)C
InChIKey: ATNWYXHNFKFXHH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 483.57, ALogP 4.45, HBA 7, HBD 2, PSA 104.29, QED 0.43
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccnc(C(F)(F)F)n3)cc2F)C1
InChIKey: ALISHZYUMKMKSX-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.32, ALogP 2.59, HBA 5, HBD 1, PSA 81.91, QED 0.65
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(Br)cc2)n1
InChIKey: PTCSPZKYHJALTJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 698.23 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.34, ALogP 3.18, HBA 9, HBD 0, PSA 93.17, QED 0.26
Compound (SMILES): CNc1cc(N[C@@H](C)c2ccccc2)nc(N)n1
InChIKey: AWNVFLZFTDWFHM-VIFPVBQESA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 243.31, ALogP 2.27, HBA 5, HBD 3, PSA 75.86, QED 0.77
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3=CCC(C(=O)N(C)C)CC3)ccc2n1
InChIKey: NKTRBELDKKOMNA-VTBWFHPJSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.55, ALogP 6.4, HBA 4, HBD 1, PSA 58.12, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QZMYAKQNKVYAIS-SFEQTZPYSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2475.9
Compound (SMILES): O=C1NC(c2ccc(N3CCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VOAILVZOBZWPFK-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.06, ALogP 6.33, HBA 5, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(/N=N/c6ccc(O)cc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KJSFZUPGBASZMX-TWLOIDJHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 577.73, ALogP 7.21, HBA 7, HBD 1, PSA 75.88, QED 0.3
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)nc1
InChIKey: IVRBCZNFWMXSMN-XMMPIXPASA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 561.43, ALogP 4.94, HBA 6, HBD 2, PSA 117.18, QED 0.34
Compound (SMILES): CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF)N(C)C(=O)OCc1ccccc1
InChIKey: JLHOSOSPYZBXLQ-ONTIZHBOSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant LZ-fused MALT1 (340 to 789 residues) (unknown origin) using Ac-LRSR-AMC as substrate by fluorescence assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 534.63, ALogP 1.56, HBA 6, HBD 4, PSA 157.92, QED 0.17
Compound (SMILES): Cc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KPAHTAFRNBMJNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.44, ALogP 3.75, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): N#Cc1ccc(S(=O)(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@]2(O)CO)cc1
InChIKey: SWZJRWKRFKLVKK-MSOLQXFVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.37, ALogP 1.44, HBA 7, HBD 2, PSA 135.77, QED 0.65
Compound (SMILES): N#Cc1csc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc12
InChIKey: IPOKSHVZPCUKHH-VOGSPBGVSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.51, ALogP 4.55, HBA 7, HBD 3, PSA 127.58, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: MBYAXDYTJOMOQF-IOTJZKIOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1801.09
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl
InChIKey: ZIMLRKWQDLVPEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.92, ALogP 2.83, HBA 7, HBD 1, PSA 92.17, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)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](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: OATMUVZYLPIHOO-CHDQTJLWSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2703.33
Compound (SMILES): OCCCCC#Cc1ccc(OCC2(Cc3cccc(Cl)c3)CCCNC2)cn1
InChIKey: IBOQXADXCXBIOQ-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 15.96 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.96, ALogP 4.24, HBA 4, HBD 2, PSA 54.38, QED 0.5
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](CS)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: NTHNQAVBFKGBIO-DUAJQWLISA-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 2650.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: UXRPXMYEUBNLQY-FZXDIFKUSA-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 = 6248 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1532.75
Compound (SMILES): O=C(O)CCCn1[se]c2ccccc2c1=O
InChIKey: HOQAETKABKGWPJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 284.17
Compound (SMILES): Cn1nc(CNCCc2nc3ccccc3[nH]2)cc1C(=O)NCc1ncccc1F
InChIKey: IHIZOMHRTYJFDJ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 407.45, ALogP 2.09, HBA 6, HBD 3, PSA 100.52, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: GLMYPRWMLKSQAN-RJGTYQHLSA-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 = 317 nM (pChEMBL 6.5)
Descriptors: MW 1586.77
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(C(=O)O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: FWANEOFKIJDWKT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.92, ALogP 5.69, HBA 5, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: PLQPZKCOFKKKIV-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 534.84, ALogP 6.7, HBA 3, HBD 1, PSA 65.53, QED 0.32
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3ccc(C#N)cc3)c2)cc1
InChIKey: FLIABBLCFSYQPY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.54, ALogP 2.39, HBA 6, HBD 2, PSA 139.92, QED 0.52
Compound (SMILES): Nc1c(C(=O)NCc2ncc(C(=O)NC3CC3)s2)cnn1-c1ccccc1
InChIKey: LFTXLPYHWCSFSL-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.45, ALogP 1.73, HBA 7, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1
InChIKey: DERDFRADKKOEOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 827.8 nM (pChEMBL 6.079999923706055)
Descriptors: MW 486.53, ALogP 3.04, HBA 8, HBD 4, PSA 155.23, QED 0.41
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3cc(-c4ccccc4)no3)S2(=O)=O)C1
InChIKey: OWJQSNNPWLWTMF-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 359.41, ALogP 1.26, HBA 6, HBD 0, PSA 93.68, QED 0.77
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2cccc(Cl)c2)n1
InChIKey: IJWHZKLCCGLAPK-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 361.69 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.94, ALogP 5, HBA 7, HBD 0, PSA 62.46, QED 0.26
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCCNC(=O)OC(C)(C)C)c12
InChIKey: SFVRMDXSRZOLCX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.54, ALogP 3.1, HBA 8, HBD 3, PSA 150.46, QED 0.4
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ISVJHWYMXFXCNF-CYBMUJFWSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.48, ALogP 2.41, HBA 9, HBD 3, PSA 162.97, QED 0.29
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2s1)C(=O)O
InChIKey: ZTKLMCIWOBIBEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 540.73, ALogP 7.28, HBA 6, HBD 2, PSA 96.36, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4cc(F)cc(F)c4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: VLLCUXODGXHFNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of c-MET (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins by mobility shift assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 665.72, ALogP 5.73, HBA 9, HBD 2, PSA 114.49, QED 0.19
Compound (SMILES): O=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: OJZOATKRUUBXBM-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 481.96, ALogP 4.93, HBA 6, HBD 1, PSA 70.59, QED 0.52
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc(F)cc1
InChIKey: GFLXNXJSQVBJDL-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 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.35, ALogP 3.89, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): CCN(C(=O)Cn1cc(-c2ccccc2)c(N2CCOCC2)n1)c1cccc(C)c1
InChIKey: ZCLLIOAQDAGOLS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 3.75, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): CCCN1CCC(=NNC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: VAVCJBLOELTFBO-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 328.24, ALogP 3.59, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): C(=N/Nc1c2c(nc3ccccc13)CCCC2)\c1ccc(OCc2cn(-c3ccccc3)nn2)cc1.Cl
InChIKey: HQAMXWRSVQROCK-APPLVYIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 474.57, ALogP 5.72, HBA 7, HBD 1, PSA 77.22, QED 0.24
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2cccc(OCCCCCCN3CCCCCC3)c2)cc1
InChIKey: JXXLSXLYKYQDSU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 351.53, ALogP 6.17, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1C1CCCC1
InChIKey: WKDYVBNGHSQMDN-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate after 2 hrs by ADP-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.46, ALogP 3.66, HBA 7, HBD 1, PSA 92.59, QED 0.54
Compound (SMILES): CCCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1
InChIKey: FMQYLMODRVYWBF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.67, ALogP 4.1, HBA 4, HBD 0, PSA 12.96, QED 0.64
Compound (SMILES): COc1ccnc(N2CCN(C(=O)c3cccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)c3)CC2)n1
InChIKey: YSIDYJROJOQGET-HKWRFOASSA-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 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 485.5, ALogP 2.16, HBA 8, HBD 1, PSA 127.95, QED 0.54
Compound (SMILES): COc1ccc(-c2c(-c3ccc(F)cc3)noc2N)cc1
InChIKey: DYJDQPYLMDDAMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.29, ALogP 3.74, HBA 4, HBD 1, PSA 61.28, QED 0.8
Compound (SMILES): Cc1nn(CCCC#N)nc1-c1ncnc2[nH]ccc12
InChIKey: MOIDUYZWCHQXAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate measured after 40 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 267.3, ALogP 1.83, HBA 6, HBD 1, PSA 96.07, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIKey: IGKYLXMOHOMVRS-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.91, ALogP 2.97, HBA 7, HBD 2, PSA 100.52, QED 0.65
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: RIPPNYZENHPVOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 597.63, ALogP 4.94, HBA 11, HBD 1, PSA 152.75, QED 0.11
Compound (SMILES): COc1ccc2c(c1)[C@H]1C[C@@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]1(O)[C@H](N(CC1CC1)S(=O)(=O)c1ccccc1)C2
InChIKey: HCJAGZVKKLYCRB-RONAQTRRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay based by Cheng-Prusoff equation analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 590.74, ALogP 4.85, HBA 6, HBD 1, PSA 100.29, QED 0.36
Compound (SMILES): Cn1c(=O)[nH]c2cc(OCc3cccc(Cl)c3)ccc21
InChIKey: GVAVRXBJOJKOGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 288.73, ALogP 3.1, HBA 3, HBD 1, PSA 47.02, QED 0.8
Compound (SMILES): Cc1cc(N2CCOCC2)c2ccccc2n1
InChIKey: MVHYZDDSGBXCEZ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 1600000 nM (pChEMBL 2.799999952316284)
Descriptors: MW 228.29, ALogP 2.38, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CCC(CC)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: SRVORHXYXKBAFU-AFCLKFOHSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.52, ALogP 0.51, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cncnc1N
InChIKey: RSRJOSFZMGPTDI-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 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 451.3, ALogP 3.33, HBA 8, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1nccc(C(F)(F)F)n1
InChIKey: JGJGTRAFAMAMMQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.45, ALogP 3.49, HBA 8, HBD 2, PSA 120.84, QED 0.45
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(CCC)Cc2cc(Cl)ccc2OC)cc1
InChIKey: UBFAYCQVFKRTSM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 434.99, ALogP 3.71, HBA 4, HBD 1, PSA 58.64, QED 0.55