lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc1C(N)=O
InChIKey: VWSJHMPASGLSIW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: AZZVATYHOYFSFJ-ZIAGYGMSSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.5, ALogP 3.13, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)c(C)c2)C1C1CCCCC1
InChIKey: WGWDDPLFUFHZQV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 347.84, ALogP 4.35, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4ccc(O)cc4)cc32)cc1
InChIKey: JOJPMWILWKDCNM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.37, ALogP 4.12, HBA 4, HBD 1, PSA 59, QED 0.77
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: WVNZYEMXPLIUOH-KRWDZBQOSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 410.37, ALogP 2.7, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(SCc1cccnc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: MOKNSIVUSSVAST-DFANHVJVSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.5, ALogP -0.09, HBA 12, HBD 3, PSA 181.36, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIKey: HNBBKWGJVFGLEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 1.44, HBA 6, HBD 1, PSA 94.3, QED 0.91
Compound (SMILES): COc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)C(=O)O)O2
InChIKey: AABSZBMLGKTAOK-YGWYNWFMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by luciferase reporter gene assay relative to rosiglitazone
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.51, ALogP 5.62, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): O=C(O)c1ccccc1-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc12
InChIKey: LFZLBQHTPRXHSQ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) by label-free microscale thermophoresis analysis
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 432.43, ALogP 6.32, HBA 4, HBD 2, PSA 87.74, QED 0.25
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)Nc1ccc(/C=C/C(=O)NO)cc1
InChIKey: UNVPUPLOOVPSFW-VMPITWQZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6/GST-tagged human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.54, ALogP 4.24, HBA 7, HBD 3, PSA 104.21, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc(C#N)cc4)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: FQGHHVRMNYDPNO-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 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 506.68, ALogP 6.82, HBA 5, HBD 1, PSA 69.02, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2Br)n(C)c1=O
InChIKey: VPAPPHOZFDSBAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 404.27, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIKey: NXQKSXLFSAEQCZ-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant human N-terminal His-tagged KRAS (2 to 185 residues) expressed in baculovirus infected Sf9 insect cells using GTP as substrate measured after 2 hrs by GTPase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP 4.48, HBA 8, HBD 1, PSA 104.45, QED 0.36
Compound (SMILES): NC(=O)c1ccc(-c2cc(=O)n3nc(Cc4ccccc4)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: ODHCGGNVNDTVCQ-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 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.92, ALogP 4.7, HBA 4, HBD 2, PSA 93.25, QED 0.4
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1NCCCC2
InChIKey: GBGIZMVLABTYKN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP-stimulated human whole blood assessed as TNF-alpha level preincubated for 30 mins followed by MDP stimulation and measured after 6 hrs by immunoassay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.39, ALogP 2.46, HBA 6, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: BMFTZYCSTVPXQP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain2 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.47, ALogP 3.39, HBA 7, HBD 1, PSA 94.7, QED 0.49
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(C)(=O)=O
InChIKey: MIIXFROWVNBEBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 517.61, ALogP 3.61, HBA 9, HBD 3, PSA 152.63, QED 0.18
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1ccccc1
InChIKey: VCVHKYALGNGEGS-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 397.48, ALogP 4.55, HBA 4, HBD 4, PSA 99.81, QED 0.26
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: JNSOZCPOVQGXAC-MIPYOGIXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.71, ALogP 4.45, HBA 5, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3ccncc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: UJVJCJBHGMYFFH-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): c1ccc(COCCNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: BBJKIYCPVMDVEB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.43, ALogP 4.32, HBA 5, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(-c2cccnc2)o1
InChIKey: WUSUAGWTYDFIBL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 2, PSA 92.94, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(=O)c(O)c(C(=O)O)[nH]2)cc1
InChIKey: WYWAZZIFKZZVRR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 245.23, ALogP 1.75, HBA 3, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): COc1ccccc1-c1cccc(Oc2cc(=O)n(O)c(=O)n2C)c1
InChIKey: YMVHVXKRHMOFTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): CNC(=O)c1c(C)occ(O)c1=O
InChIKey: TVVCIZLGTKRISQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 183.16, ALogP 0.01, HBA 4, HBD 2, PSA 79.54, QED 0.64
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2C(F)(F)F)C1=O
InChIKey: JHFOVHVTTIYFHX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cccc3C#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZIJRSDDCFMFGOU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.45, ALogP 1.67, HBA 8, HBD 1, PSA 117.01, QED 0.55
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XRWGWRHXWJHKMY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 542.15, ALogP 6.5, HBA 5, HBD 3, PSA 84.22, QED 0.22
Compound (SMILES): COc1cc(/C=C2\NC(=O)[C@@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H](c4ccccc4)N3C2=O)c(OC)c(C)c1OC
InChIKey: MZWBWDUMRFZTHQ-DLCHDIDMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at recombinant rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation preincubated for 5 mins followed by AITC addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 588.66, ALogP 4.37, HBA 8, HBD 1, PSA 104.79, QED 0.39
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1ccccc1Cl
InChIKey: QPOQVIOUNBPFAY-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.68
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C2CCNCC2)CC1)c1cc(C2CC2)on1
InChIKey: FTLBELHCJVMQRS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 382.49, ALogP 0.83, HBA 6, HBD 2, PSA 104.54, QED 0.78
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIKey: PGBLXONVLMXXEL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.85, ALogP 4.26, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): Nc1ncnc2c1c(SC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: OIAOIFZYVKNUHS-BHBWVORQSA-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 428.4, ALogP -1.44, HBA 12, HBD 4, PSA 188.7, QED 0.39
Compound (SMILES): Cc1ncccc1-c1nc(C)c2c(C)nc3scnc3n12
InChIKey: XHLYFHVQEGXZIF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A using cAMP as substrate measured after 60 mins
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 295.37, ALogP 3.33, HBA 6, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): COc1cc2c(Nc3ccc(F)cc3Cl)ncnc2cc1OCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: PGEAFIMKDCMISW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 48.07 nM (pChEMBL 7.320000171661377)
Descriptors: MW 516.88, ALogP 2.87, HBA 11, HBD 2, PSA 159.22, QED 0.18
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: SGEAHARCLVOJQC-LWBIJUIXSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 657.72, ALogP 2.82, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCSC(N)=N1
InChIKey: MKQFGRIUTNJQSW-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 369.43, ALogP 3.01, HBA 6, HBD 2, PSA 104.16, QED 0.87
Compound (SMILES): Cc1cccc(C#CC=C2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIKey: QMHJUOODIJYSDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 352.46, ALogP 3.15, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIKey: ZTWUZRMXAVDXJV-XGACYXMMSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.44, ALogP 4.57, HBA 5, HBD 2, PSA 97.11, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: RNJSOOXYHVOLCF-UXHICEINSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.44, ALogP 4.14, HBA 3, HBD 3, PSA 80.71, QED 0.53
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: LNZIQPZRGAENQU-LUQQSYEESA-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 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 944.06, ALogP -3.22, HBA 14, HBD 14, PSA 384.51, QED 0.02
Compound (SMILES): CN(C(=O)N1CCc2ccccc21)[C@@H]1CCN(C#N)C1
InChIKey: GVWXNVWTFCVWER-CYBMUJFWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.34, ALogP 1.66, HBA 3, HBD 0, PSA 50.58, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(-c2nc(C)no2)cs1
InChIKey: XZFKRSSMSDLRIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 224.25, ALogP 1.46, HBA 6, HBD 1, PSA 80.91, QED 0.83
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cncs1
InChIKey: PQCCUNVYOCLTAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.26, ALogP 4.83, HBA 5, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: XBFRRCZSSOFGAI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 350.4, ALogP 4.19, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1cc(Cl)c(C(=O)N[C@@H](CN[C@H]2CC[C@@H](N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1
InChIKey: BSISGUIVBKDTQO-QIKYYPRYSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Displacement of tetra-acetylated H4 peptide from ATAD2B (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 654.26, ALogP 6.84, HBA 7, HBD 4, PSA 125.34, QED 0.12
Compound (SMILES): O=C(NC1CC1)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc2)c1
InChIKey: MEJJYQDFKMOLIY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 673.11, ALogP 6.36, HBA 7, HBD 1, PSA 110.6, QED 0.22
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: YFDWYWDZFQGIBP-VEXUSMLFSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 673.68, ALogP 1.5, HBA 10, HBD 7, PSA 261.86, QED 0.03
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccc3F)CC2)cc1
InChIKey: WUUBZNFATQKRPH-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cell homogenates pre-incubated for 30 mins in presence of [1,2,3-3H]2-OG by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 4.39, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: RVRBRBBKLROVLJ-DDABEWFOSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 879.84, ALogP 1.99, HBA 10, HBD 4, PSA 205.02, QED 0.24
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)c1C
InChIKey: VUDQEVYDOQKSDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate measured in presence of [gamma-33P]-ATP
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 3.57, HBA 8, HBD 1, PSA 99.75, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VELNDGHOBBYAOU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 433.49, ALogP 0.01, HBA 8, HBD 1, PSA 125.67, QED 0.62
Compound (SMILES): CN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC1(C#N)CCC1)C2
InChIKey: ZYUUMWBXZQRLNX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 379.55, ALogP 4.32, HBA 3, HBD 0, PSA 47.34, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)N3C(=O)OC(C)(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FRJFNVXGDWYSDU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.48, ALogP 1.35, HBA 8, HBD 1, PSA 117.83, QED 0.64
Compound (SMILES): O=c1c2ccccc2sn1NCCCCCNn1sc2ccccc2c1=O
InChIKey: PARNJTDMQCVLCM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL C208A mutant expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 219.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.53, ALogP 3.4, HBA 8, HBD 2, PSA 68.06, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: BGTIIRYHWGADFD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 211.26, ALogP 2.38, HBA 1, HBD 1, PSA 43.09, QED 0.83
Compound (SMILES): O=C1NC(c2ccc(N3CCS(=O)(=O)CC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: DEHOIWDCYCNUGZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 547.12, ALogP 4.96, HBA 7, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: ZSAQTQMZKKFNOU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.87, ALogP 5.96, HBA 3, HBD 2, PSA 50.09, QED 0.43
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F
InChIKey: BQKQDMVFQZHPJZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.46, ALogP 3.98, HBA 7, HBD 2, PSA 106.46, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: OKHLSXCIUIOUJW-QSMSVPEVSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 642.76, ALogP -4.51, HBA 10, HBD 13, PSA 340.98, QED 0.03
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nccs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YEYPYKZGAZCQRF-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.48, ALogP 1.99, HBA 8, HBD 1, PSA 101.18, QED 0.56
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: DXASYTJLINRTNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 635.64, ALogP 6.1, HBA 8, HBD 1, PSA 99.22, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: BSZJZZYFEGDCDY-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.25
Compound (SMILES): CCCC[C@H](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)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: XZDKMGNJBMYQDX-URAPOTCSSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 2387.82
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCNC
InChIKey: JCAVYERIDLVMRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.58, ALogP 3.56, HBA 9, HBD 3, PSA 109.23, QED 0.29
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: PHRPMAHDBRPREG-QJZFSICZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 437.52, ALogP 4.75, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(C)ccc3OC)cc2)nc2ccccc21
InChIKey: JNLYHOOWBSUGPM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.54, ALogP 5.8, HBA 4, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O
InChIKey: IJFSSJNDQGCBGQ-HXUWFJFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-6 production preincubated for 90 mins followed by R848 stimulation and measured after 3.5 hrs by MSD assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 518.57, ALogP 1.43, HBA 9, HBD 2, PSA 129.37, QED 0.5
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)c12)CCC3
InChIKey: AGFHASBQYOXYCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 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 469.44, ALogP 4.83, HBA 5, HBD 2, PSA 85.83, QED 0.42
Compound (SMILES): FC(CCc1ccccc1)CN1CCc2ccccc2CC1
InChIKey: AOPTXADXJLQAEC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 297.42, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COC(=O)C[S+]([O-])c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: NXNPWHYVQHPGKH-FCBBPLNGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 497.4, ALogP 3.54, HBA 6, HBD 2, PSA 103.62, QED 0.38
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OCCOCCO)cc1
InChIKey: DHZVXGDJGWEWDW-YZRKUJAWSA-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 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 840.88, ALogP 3.4, HBA 13, HBD 6, PSA 269.57, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)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](CCC(N)=O)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](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HMQTZVOFGCPMGQ-FVTIOGGFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 3977.44
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIKey: WCSZYVFQFJRLEV-UPVQGACJSA-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 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1
InChIKey: UOZFNARYACXBHE-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.55, ALogP 1.19, HBA 7, HBD 2, PSA 117.77, QED 0.73
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)[C@@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
InChIKey: MTTJOZOOUCZVHO-LFPIHBKWSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Time-resolved fluorescence energy transfer (TR-FRET) measuring acetylation of a biotinylated histone H4 peptide (CREBBP)
Measurement: IC50 = 9032 nM (pChEMBL 5.039999961853027)
Descriptors: MW 536.48, ALogP 3.68, HBA 5, HBD 2, PSA 108.05, QED 0.55
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCN(C)CC3)c(Cc3ccccc3)c1COC2
InChIKey: GBUTXVDQAYJLBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.57, ALogP 3.95, HBA 6, HBD 0, PSA 43.18, QED 0.59
Compound (SMILES): Nn1c(S)nnc1-c1ccccc1S(=O)(=O)NCc1ccccc1
InChIKey: CKXCTDNPVGVMSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.45, ALogP 1.43, HBA 7, HBD 3, PSA 102.9, QED 0.47
Compound (SMILES): Cl.O=C(NCC1(N2CCN(S(=O)(=O)CC3CC3)CC2)CCCCC1)c1ccc(Cl)cc1Cl
InChIKey: DYLCDLWXEMQXHJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 488.48, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): CN(C(=O)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(F)(F)C1
InChIKey: YFQMDJXCLJRRLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 414.44, ALogP 4.18, HBA 6, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): Cc1nc(N)c2ncn(C3CN(C(=O)c4ccn(CC5CCN(C6C=CCCCC6)CC5)c4)C3)c2n1
InChIKey: CDVHOZBZQJJOFX-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovirus infected Sf9 insect cells using biotinylated-p53 peptide (361 to 380 residues) as substrate measured after 120 mins in presence of 20 uM [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.64, ALogP 3.43, HBA 8, HBD 1, PSA 98.1, QED 0.55
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: NEOICUABAWDZJA-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 2.76, HBA 4, HBD 1, PSA 65.36, QED 0.88
Compound (SMILES): C[C@@H]1CN(c2cc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)cn2)C[C@H](C)O1
InChIKey: ODHVPYGBIHZJLO-FRRDWIJNSA-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 347.39, ALogP 1.12, HBA 6, HBD 1, PSA 81.49, QED 0.83
Compound (SMILES): CC(C)(O)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: NJEBVFDXJAFAGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 2.94, HBA 8, HBD 2, PSA 111.97, QED 0.54