lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChIKey: NGHIOTWSWSQQNT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 269.28, ALogP 0.72, HBA 5, HBD 1, PSA 83.91, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc3cc4ccccc4cc3c2=O)cc1
InChIKey: JSZXDRLZCGZCFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus virus expression system after 1 hr by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 606.6, ALogP 3.73, HBA 11, HBD 2, PSA 210.43, QED 0.09
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(OC)c3c1OCO3)OCO2
InChIKey: ZWANBUHCGPBIAB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every minute by Ellman's method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 711.81, ALogP 7.22, HBA 11, HBD 2, PSA 135.7, QED 0.1
Compound (SMILES): Nc1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(CCNCC2)C1
InChIKey: IYCKUCMXKKOCGG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.08, ALogP 6.32, HBA 7, HBD 3, PSA 119.75, QED 0.26
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(F)cc3)cc2oc1=O
InChIKey: GLKXOBLAWHPBQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.36, ALogP 3.22, HBA 6, HBD 0, PSA 82.81, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1
InChIKey: HIMDOLBBLOGHGN-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 387.42, ALogP 1.71, HBA 6, HBD 2, PSA 108.3, QED 0.61
Compound (SMILES): O=C(O)CCc1c(F)c(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1F
InChIKey: SRXGZCPFUAZDEA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 513.82, ALogP 6.63, HBA 4, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4[nH]ncc4c3)=CC[C@@H]12
InChIKey: MOINKCDRPFJWIF-TZKZFTRPSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 >= 6001 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 388.56, ALogP 5.88, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): Cc1cc(N2CCN(c3nc(Nc4cccc(C(F)(F)F)c4)nc(NC4CC4)n3)CC2)n2ncnc2n1
InChIKey: NDKYGYGMHJDWIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 511.52, ALogP 3.28, HBA 11, HBD 2, PSA 112.29, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RKRWLFGPFXGNAJ-JTPPURIGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1007.16
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3cnc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: MGMFNQOIEOVLEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.88, ALogP 4.1, HBA 7, HBD 1, PSA 85.75, QED 0.54
Compound (SMILES): CNC(=S)NCCCC(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1
InChIKey: KAHBBEUVTJQBTC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 552.73, ALogP 4.22, HBA 7, HBD 4, PSA 117.27, QED 0.11
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIKey: SPHBWOBLFQNTEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 284.15
Compound (SMILES): Cc1[nH]c2c(N3CCC(O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: RYIDVTZXCZJKOT-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.75, ALogP 3.38, HBA 4, HBD 2, PSA 75.94, QED 0.82
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)cc1
InChIKey: HEVBIDCNQYUCRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 461.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 498.61, ALogP 2.93, HBA 9, HBD 2, PSA 125.35, QED 0.43
Compound (SMILES): O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1
InChIKey: NXLUFTCWMNFMML-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human His-thioredoxin-tagged HDAC8 expressed in Escherichia coli BL21 (DE3) cells using Fluor de Lys (R)-HDAC8 as substrate by fluorometric method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.72, ALogP 2.97, HBA 6, HBD 2, PSA 89.27, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1cccc(C(F)(F)F)c1
InChIKey: AKGPHACNOHCSEX-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): Cc1cnc2c(c1)CCC[C@@H]2N(C)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: RSENRXMUUIGFKE-QPPBQGQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.59, ALogP 2.82, HBA 5, HBD 2, PSA 43.43, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: SASWVDSNDIXBIU-CCEZHUSRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-Glo assay
Measurement: IC50 = 36890 nM (pChEMBL 4.429999828338623)
Descriptors: MW 383.5, ALogP 4.57, HBA 3, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(F)cc1)[C@H]1CS1
InChIKey: UDCGSRXVBPQNAQ-VHSXEESVSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 226.27, ALogP 2.18, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CN(CCCNC(=O)c1cccc(N(C)C)c1)Cc1ccccc1
InChIKey: ZJUIXZLQJIZZJN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 325.46, ALogP 3, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)C1CC1
InChIKey: HCMVQAZIPLZCRY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)C(=O)Nc1cc(Br)ccc1-c1nnn[nH]1
InChIKey: HTKIQSFYTYCCRL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 310.16, ALogP 2.22, HBA 4, HBD 2, PSA 83.56, QED 0.91
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1ccccc1CN1CCC(O)CC1
InChIKey: WVLFHLOAIDRNCV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 597.12, ALogP 6.8, HBA 7, HBD 4, PSA 115.55, QED 0.15
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)cc1
InChIKey: UTNXIUBCFYAUBY-OEAKJJBVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 53074 nM (pChEMBL 4.28000020980835)
Descriptors: MW 373.49, ALogP 4.73, HBA 6, HBD 1, PSA 64.31, QED 0.52
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5nccs5)nc4n3)nc12
InChIKey: MRYFITSVZIKRKK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.57, HBA 9, HBD 0, PSA 86.16, QED 0.49
Compound (SMILES): COC(=O)c1c(Nc2ccc(-c3ccc(OC)c(OC)c3)cc2)c2nccnc2n(O)c1=O
InChIKey: ALEQXPIFFCLRAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 448.44, ALogP 3.24, HBA 10, HBD 2, PSA 124.8, QED 0.34
Compound (SMILES): Cc1cc(N2CCN(c3nc(Cl)nc(Nc4cccc(C(F)(F)F)c4)n3)CC2)n2ncnc2n1
InChIKey: GSLAMSZEEYMKPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 490.88, ALogP 3.36, HBA 10, HBD 1, PSA 100.26, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(NCCCN)nc3)cc2c1SCC
InChIKey: KQEBSRKSENIYKQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.57, ALogP 4.26, HBA 8, HBD 2, PSA 99.36, QED 0.26
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N[C@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-CRPIZTHCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccnc1)C(=O)c1ncccc1C2=O
InChIKey: GYSDMHZEXAUXGU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 334.29, ALogP 2.37, HBA 7, HBD 0, PSA 99.36, QED 0.52
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)cn3)cc21
InChIKey: WNNQSUDKRDMZHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.83, ALogP 4.69, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): CN(c1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: JCNOCQQXCRLNLP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 280.38, ALogP 2.4, HBA 4, HBD 1, PSA 31.4, QED 0.94
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: KKRLLOZYSOKOAF-ZTWSIRMXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.88, ALogP 2.31, HBA 7, HBD 4, PSA 111.74, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)cc1OC
InChIKey: NCNHYUCCPQTBJQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 487.56, ALogP 4.65, HBA 8, HBD 2, PSA 99.53, QED 0.34
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: YLPQMLSKPUQHLB-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by ADP-Glo assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 543.55, ALogP 3.84, HBA 9, HBD 2, PSA 138.55, QED 0.36
Compound (SMILES): NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1
InChIKey: OUMZUIUUJCKLOT-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of 19F[(S)-methyl 2-((2-(3-(trifluoromethoxy)phenylcarbamoyl)pyrrolidine-1-carboxamido)methyl)benzoate] from complement factor D (unknown origin) by NMR based FAXS analysis
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.38, ALogP 3, HBA 7, HBD 5, PSA 124.77, QED 0.38
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3cccc4ccccc34)cccc21
InChIKey: FBWNUIMUNINGED-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 371.48, ALogP 4.9, HBA 3, HBD 1, PSA 30.49, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O
InChIKey: MLQMUAZSWNRVBH-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 327.34, ALogP 2.43, HBA 5, HBD 2, PSA 87.07, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: OWWTZNRRRPBJAS-QMZHBYBTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 274.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1068.25
Compound (SMILES): COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: GFUZPPAKYYHUNX-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.51, ALogP 3.78, HBA 6, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)n(C)n1
InChIKey: LOTNRMIDRONWNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.49, ALogP 2.52, HBA 8, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)c(F)c3)n(-c3ccccc3)c(=O)c12
InChIKey: IZHWRLKLKIUFPI-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.5, ALogP 3.85, HBA 9, HBD 3, PSA 123.36, QED 0.36
Compound (SMILES): O[C@@H](COC[C@@H]1CCCO1)CN1CCN(c2ccccc2F)CC1
InChIKey: WIALFKJOQWJYSC-CVEARBPZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 1443 nM (pChEMBL 5.840000152587891)
Descriptors: MW 338.42, ALogP 1.5, HBA 5, HBD 1, PSA 45.17, QED 0.82
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: XFGGITNRFLPLAB-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 481.96, ALogP 4.31, HBA 5, HBD 2, PSA 99.07, QED 0.42
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(O)c1)C(=O)c1ncccc1C2=O
InChIKey: ZSOOAWZJBYBOPW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.3, ALogP 2.68, HBA 7, HBD 1, PSA 106.7, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(F)cc3)c2C(F)(F)F)cc1
InChIKey: UMKDVAXPKOOUDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.34, ALogP 2.3, HBA 6, HBD 1, PSA 107.94, QED 0.52
Compound (SMILES): CNC(=O)NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: MHOFTWBUYFFEPV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.58, ALogP 3.9, HBA 7, HBD 3, PSA 122.83, QED 0.49
Compound (SMILES): CC(Oc1ccnc(Nc2cnn(CC(C)(C)O)c2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: NRPGVXXIVNGVKK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 588.03, ALogP 6.53, HBA 7, HBD 3, PSA 101.3, QED 0.19
Compound (SMILES): CCOc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)cc1OCC
InChIKey: INWYQYHKPUZSNA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 430.46, ALogP 5.75, HBA 7, HBD 1, PSA 99.41, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3cccn3)n2)c(OC)cc1N1CCOCC1
InChIKey: CFRXMFRMVFYKOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.57, ALogP 4.12, HBA 10, HBD 3, PSA 118.46, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
InChIKey: MDLHQNNKYAWRKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 375.88, ALogP 1.45, HBA 5, HBD 4, PSA 121.52, QED 0.6
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)c(O)c2ncccc12)C1CCCC1
InChIKey: MXZPWFQESQPBKT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.34, ALogP 3.68, HBA 4, HBD 1, PSA 67.26, QED 0.9
Compound (SMILES): O=c1[nH]c2scc(-c3ccccc3)c2c(=O)n1O
InChIKey: MRHQBMPZNODPQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): CCCNC(=O)c1cc(NC(=O)NCc2cc(OCC)c(NS(C)(=O)=O)cc2OCC)ccc1OCC
InChIKey: YEJDUMHFAQDQMF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP using pNNP as substrate after 30 mins
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 536.65, ALogP 3.72, HBA 7, HBD 4, PSA 144.09, QED 0.29
Compound (SMILES): Cc1ccn(-c2cnoc2N)n1
InChIKey: PZXLYYGPEHBAFQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 164.17, ALogP 0.75, HBA 5, HBD 1, PSA 69.87, QED 0.67
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)C)nn3C)c12
InChIKey: SWWMCNSCTBCHOC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 445.53, ALogP 5.3, HBA 8, HBD 2, PSA 106.68, QED 0.38
Compound (SMILES): COc1cc2ncc(-c3cc(Cl)cc(NC(C)=O)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: KUWCVWUBTBWZHK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human PBMCs assessed as reduction in MDP-stimulated IL8 secretion measured after 18 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.93, ALogP 4.19, HBA 6, HBD 1, PSA 89.77, QED 0.66
Compound (SMILES): COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1N(C)C
InChIKey: XPJWZHNFAJGWEH-KRCBVYEFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 592.83, ALogP 6.19, HBA 6, HBD 2, PSA 95, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(NCc2ccccc2)cc1Cl
InChIKey: AGQYRESFJMYAJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.93, ALogP 3.53, HBA 4, HBD 3, PSA 101.29, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: GXGDUSSGELSHSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 633.67, ALogP 5.9, HBA 8, HBD 2, PSA 123.69, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1cc(F)c(O)c2ncccc12
InChIKey: TZTVOCRNTLVDNF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.31, ALogP 3.93, HBA 4, HBD 1, PSA 67.26, QED 0.69
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)cc5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: LAOPBSKJOXMHRY-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.53, ALogP 4.61, HBA 8, HBD 3, PSA 113.13, QED 0.33
Compound (SMILES): N[C@@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O
InChIKey: KQMWEHCJOIORDW-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 245.26, ALogP 0.13, HBA 5, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: MMFRQRPLJPRESI-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1761 nM (pChEMBL 5.75)
Descriptors: MW 556.11, ALogP 5.56, HBA 7, HBD 3, PSA 127.07, QED 0.24
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)N[C@H](C)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: FBYKSRDDFYPNNO-QGZVFWFLSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.97, ALogP 5.55, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): COc1ccc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: IEEGOYJBQVMORS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 358.38, ALogP 1.15, HBA 7, HBD 1, PSA 117.17, QED 0.68
Compound (SMILES): Cc1ccnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: MEFIOUNANIOGPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): Cc1cc(F)cnc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: JYAHENFLGWPGJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 4.49, HBA 6, HBD 1, PSA 86.47, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: UAZBFDJEBXWAOT-AOVWUHPVSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1165.41
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1.Cl
InChIKey: PLKUAUPLKWGNNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.56, ALogP 2.04, HBA 6, HBD 2, PSA 85.35, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2CCCC3=O)cc1
InChIKey: OSAREFJMAAXDHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 291.33, ALogP 1.04, HBA 5, HBD 1, PSA 95.05, QED 0.89
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(Br)cc1
InChIKey: GQCUATADRJSFFI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.35, ALogP 5.28, HBA 5, HBD 1, PSA 60.45, QED 0.58
Compound (SMILES): CC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIKey: NGNMLHRBBDNHLP-MHZLTWQESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 510.51, ALogP 7.02, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(c1cccc2ccccc12)c1ccc(OCCCCCCO)c2ccccc12
InChIKey: USNWARACXBFKDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from membrane bound human CB1 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 6.16, HBA 3, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: YCDOKDADFOBKIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.34, ALogP 3.44, HBA 7, HBD 1, PSA 87.5, QED 0.67
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc2N1C1CCCC1
InChIKey: UEILKDPTXUZCFH-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 24.76 nM (pChEMBL 7.610000133514404)
Descriptors: MW 474.59, ALogP 1.99, HBA 8, HBD 3, PSA 127.76, QED 0.53
Compound (SMILES): CN(c1ccc(C#N)cn1)C1CCN(S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2)CC1
InChIKey: DKEBRBUNFRVGLP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 436.54, ALogP 2.64, HBA 7, HBD 0, PSA 95.12, QED 0.61
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-n5nccn5)ccc43)c3ccccc3)cc2)CC1
InChIKey: DOUJIQCJKZYPBP-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 548.65, ALogP 3.41, HBA 8, HBD 2, PSA 98.63, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: XFVDAPQQKGNIQM-YFWBWJTRSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1181.41
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccc(Cl)s5)[nH]c4c3)nc12
InChIKey: VUUCDKVXQXXASH-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.86, ALogP 4.67, HBA 6, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@@H](O)CO
InChIKey: SQWPYMHLYZKCEN-JPYJTQIMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZOUTYVWHWSUKPL-NOZJJQNGSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Inhibition of VIM1 (unknown origin)
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 306.39, ALogP 1.85, HBA 3, HBD 4, PSA 82.19, QED 0.61
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C3=CCOCC3)nc2cc1OCCCN1CCCC1
InChIKey: KUEVRQLZRITNEE-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 480.65, ALogP 4.42, HBA 7, HBD 1, PSA 59.09, QED 0.53
Compound (SMILES): CC(C)C[C@H](CC(=O)O)C(=O)N(c1nc(-c2ccccc2-c2ccc(-n3cccn3)nc2)cs1)C1CC1
InChIKey: IXPCRDWXEVHUJM-HXUWFJFHSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.64, ALogP 5.69, HBA 7, HBD 1, PSA 101.21, QED 0.29
Compound (SMILES): CC(C)c1cc(C(=O)NCC(=O)Nc2ccc(F)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2)c(O)cc1O
InChIKey: DIHBQDURKIDMJF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK L1196M mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 671.15, ALogP 5.84, HBA 10, HBD 6, PSA 182.64, QED 0.11
Compound (SMILES): CC(C)COC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc(Nc3ccc(C#N)cc3Cl)c1F)C2
InChIKey: CECIFRMYUHVHGZ-HOTGVXAUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.94, ALogP 5.05, HBA 7, HBD 1, PSA 100.37, QED 0.63
Compound (SMILES): CNC(=O)NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC)cc3)c(Cl)c2)CCC2(CCNCC2)C1
InChIKey: SMIHIFKAUHODPZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.05, ALogP 3.66, HBA 7, HBD 3, PSA 122.83, QED 0.52
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN(C)C)cc2)c1
InChIKey: AUASDTZFTRAYSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 2.85, HBA 8, HBD 1, PSA 96.89, QED 0.52
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NC(C)CO
InChIKey: QWHBASULGNSUSE-ZLOWPGFWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal FLAG-tagged human CB2 receptor transfected in human HTLA cells assessed as induction of beta-arrestin-recruitment after 8 to 14 hrs by bright-glo luminescence based assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 401.59, ALogP 5.17, HBA 3, HBD 2, PSA 61.86, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AAIFLSQNHRUBOD-SYKYGTKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 611.7, ALogP 2.27, HBA 6, HBD 6, PSA 177.85, QED 0.14
Compound (SMILES): CCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: GMPFXVMRMPYYLP-NFXHVRBSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3694.17
Compound (SMILES): CC1(COC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)COC1
InChIKey: FUXIVIFJGPXPMO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 517.95, ALogP 3.38, HBA 9, HBD 1, PSA 118.83, QED 0.61
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3cc[nH]n3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ZJXAVKZXYZJJKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.85, ALogP 4.45, HBA 5, HBD 1, PSA 62.63, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(F)c(O)c3ncccc23)cc1
InChIKey: VRULDRRQTAPONR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.34, ALogP 3.22, HBA 4, HBD 1, PSA 67.26, QED 0.79
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccccc1F
InChIKey: WFYWESJXMXMMGH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 362.16, ALogP 3.02, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nonc1O
InChIKey: NWCHXFMRNUJDNB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKKalpha using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.17, ALogP 2.05, HBA 5, HBD 2, PSA 88.25, QED 0.87