lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2sc3c(c12)CCC3
InChIKey: BQBHMUXROKAHEU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 284.34, ALogP 2.85, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(C4CCCC4)nnn3C3CCNCC3)n2)c1
InChIKey: AOWKTOCLECPHME-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.55, ALogP 4.73, HBA 7, HBD 1, PSA 77.75, QED 0.65
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1C(CO)c1ccc(Cl)c(Cl)c1
InChIKey: OYXIWMZUUAJFCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 499.4, ALogP 4.73, HBA 6, HBD 2, PSA 87.58, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KYNUDYSVLRIHRE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 325.41, ALogP 3.35, HBA 4, HBD 1, PSA 58.41, QED 0.65
Compound (SMILES): CCN(CC)Cc1ccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)cc1F
InChIKey: MLLHHVGUTGFDHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by QPatch clamp method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.56, ALogP 4.45, HBA 6, HBD 0, PSA 67.57, QED 0.41
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)Nc3cncnc3)c2)nc(C(F)(F)F)c1
InChIKey: NYTWHURMXGVYLP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 389.34, ALogP 3.39, HBA 6, HBD 2, PSA 103.02, QED 0.69
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(Cc3cc(F)cc(F)c3)Cc3cc(F)cc(F)c3)cc2)cc1
InChIKey: WCGAXZMSFZPYAZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's spectrophotometric method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 595.59, ALogP 9.1, HBA 4, HBD 0, PSA 42.68, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/c2cccnc2)cc1
InChIKey: YEBFPNCHQZTZPZ-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.33, ALogP 2.53, HBA 4, HBD 0, PSA 56.26, QED 0.86
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Br)cc1
InChIKey: UUIRITXPYAOMCC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR1 (unknown origin) using sodium d-glucoronate as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.24, ALogP 2.64, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)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(=O)N[C@@H](CCCNC(=N)N)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(C)C
InChIKey: JGTFPZMTSGXUBO-XBTSXBFCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2447.88
Compound (SMILES): Brc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YNNKUKOXHNWBOZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 517.48, ALogP 4.83, HBA 6, HBD 0, PSA 50.08, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(C#N)cc1Cl
InChIKey: KRHZBDSXCUSQPM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 622.13, ALogP 5.93, HBA 9, HBD 4, PSA 138.31, QED 0.17
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cnc4c3)cc2[nH]1)C(C)C
InChIKey: PBPNWXHESFAWFB-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 778.91, ALogP 6.4, HBA 9, HBD 5, PSA 199.56, QED 0.1
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIKey: FZSVXZAGRBQUEL-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 324.3, ALogP 2.59, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): Fc1cnccc1-c1cc(N2CCOCC2)c2ccncc2n1
InChIKey: KVONLYACVQELJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 310.33, ALogP 2.67, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIKey: NWGJCNULMFIWBA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 597.12, ALogP 6.05, HBA 8, HBD 4, PSA 114.52, QED 0.17
Compound (SMILES): O=C1OC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIKey: CYTPHLGUFRTMFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 351.41, ALogP 2.31, HBA 5, HBD 1, PSA 75.29, QED 0.8
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)c1
InChIKey: WFTYJUHOBLSXLP-NCELDCMTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.53, ALogP 3.29, HBA 7, HBD 3, PSA 126.32, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LIUBLVAZYHNOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 394.88, ALogP 2.11, HBA 4, HBD 2, PSA 100.7, QED 0.83
Compound (SMILES): Cc1cnc(NC(=O)CCOc2ccccc2)s1
InChIKey: RKZNORVFGAOUAB-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 262.33, ALogP 2.86, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cc(Br)ccc3O)cs2)cc1
InChIKey: NTSMPYCAGYTGOY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.25, ALogP 4.72, HBA 5, HBD 3, PSA 82.45, QED 0.6
Compound (SMILES): OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1
InChIKey: ITHSFXDGKQYOED-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 422.22, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.52
Compound (SMILES): O=C(NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO)c1cccc(C(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1
InChIKey: NIQJXWLMDJIMHL-LQFQNGICSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MT1-MMP catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 min by fluorometric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 828.93, ALogP 2.97, HBA 10, HBD 8, PSA 249.2, QED 0.05
Compound (SMILES): C[N+](C)(C)CCNC(=O)CCCCCCCCCCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: BBRHVAFDTGMIEB-SYXKTQFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of DPP4 in C57BL/6 mouse serum pre-incubated for 5 mins followed by Gly-Pro-7-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 797.04, ALogP 6.3, HBA 8, HBD 3, PSA 140.48, QED 0.06
Compound (SMILES): CCN1CCc2ccc(OCCCN3CCOCC3)cc2C1=O
InChIKey: MLGRKAGRTKIEEG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 318.42, ALogP 1.81, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: UELYDGOOJPRWGF-MFOHZAOFSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/GST-fused cyclin B (unknown origin) expressed in baculovirus infected insect Sf9 cells by substrate phosphorylation assay in presence of [33P]-gamma adenosine triphosphate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.45, ALogP 3.96, HBA 7, HBD 3, PSA 108.19, QED 0.61
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: CEBOJEROCWHUAX-WLKYSPGFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 8706 nM (pChEMBL 5.059999942779541)
Descriptors: MW 591.61, ALogP 6.31, HBA 5, HBD 3, PSA 71.62, QED 0.21
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIKey: BKTQZDMWJNJLCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 358.85, ALogP 5.72, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC1CCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC(=O)N1C)C2=O
InChIKey: PWEBZLDEXMJDIG-YTDKUXSXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl1 (unknown origin) by TR-FRET assay
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 727.13, ALogP 5.37, HBA 5, HBD 3, PSA 110.85, QED 0.34
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(NC(=O)OCc4ccccc4)ncc23)ccn1
InChIKey: ZPGZHORODFWDFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.39, ALogP 4.08, HBA 5, HBD 2, PSA 92.79, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCN(C)CCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: YXAUTOCMTMRWGC-CCEZHUSRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 617.74, ALogP 5.42, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1Oc1cnc(N)s1)c1cnc(N)nc1
InChIKey: QJPSIBLLZUHSHO-QCDXTXTGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 567.42, ALogP 4.6, HBA 11, HBD 2, PSA 146.55, QED 0.41
Compound (SMILES): CCOC(=O)N1CCSC(c2ccccc2F)CC1
InChIKey: HUMIPPYWAVSTER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 270000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 283.37, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): C#CCOc1ccc2cc(Cn3ccc(=O)c(O)c3CC)c(=O)oc2c1
InChIKey: YKGGDKVVKRRAMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells incubated for 15 mins with substrate p-Tyramine by fluorescence assay
Measurement: IC50 = 120.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.36, ALogP 2.28, HBA 6, HBD 1, PSA 81.67, QED 0.56
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ALFSALGJCGRMOU-AUJJRRODSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 2796.4
Compound (SMILES): CC(C)Cn1cc(NC(=O)NC(C)c2ccccc2)c2ccccc2c1=O
InChIKey: NJODFOWNEWIBEI-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 363.46, ALogP 4.54, HBA 3, HBD 2, PSA 63.13, QED 0.7
Compound (SMILES): O=S(=O)([O-])c1cc(O)c2c(S(=O)(=O)[O-])cccc2c1.[Na+].[Na+]
InChIKey: KFHVAHCQOBQJQA-UHFFFAOYSA-L
Target: Dual specificity protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16690
Assay: Inhibition of N-terminal hexa-histidine-tagged wild type DUSP5 phosphatase domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 90 mins in presence of Triton-X100 by pNPP phosphatase assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 304.3, ALogP 1.04, HBA 5, HBD 3, PSA 128.97, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccccc1
InChIKey: BYKZHQQWAMITQK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.45, ALogP 3.5, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)N1CCC[C@H]1C(=O)O
InChIKey: UEDXMRKTOKTYSH-NSHDSACASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as increase in VCAM1-induced cell adhesion pre-incubated for 30 mins
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 248.28, ALogP 2.08, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(Br)cc3)nc12
InChIKey: MOHWMOKORLTRGQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.24, ALogP 2.8, HBA 6, HBD 0, PSA 65.6, QED 0.64
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: WZEOUUASFOYPNJ-QPKRECCPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1630.9
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: DDAWAXFLSVSXBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 1033.6 nM (pChEMBL 5.989999771118164)
Descriptors: MW 366.43, ALogP 3.02, HBA 7, HBD 2, PSA 101.92, QED 0.67
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C4CC4)c3)ccc12
InChIKey: FZWNIAFAWIMPGK-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.42, ALogP 4.49, HBA 4, HBD 1, PSA 76.74, QED 0.64
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@@H](O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: QOFUCKFXNXPKSV-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 376.89, ALogP 1.69, HBA 6, HBD 3, PSA 94.3, QED 0.75
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: LZSPMTUXIGACBV-LXFGOTFVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1607.81
Compound (SMILES): Fc1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1
InChIKey: XHGBDFFCBPBWMB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in Flp-In-T-Rex-HEK293 cells assessed as reduction in rulizole-induced channel current by automated patch clamp method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 321.36, ALogP 4.43, HBA 4, HBD 1, PSA 42.99, QED 0.59
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C2CCCCC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: FJJSBICEIQIFJU-GXZNVJSVSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 761.02, ALogP 5.25, HBA 7, HBD 4, PSA 152.94, QED 0.15
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: IJAOAINQBZFHMD-YXAPQHGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 843.77, ALogP 6.16, HBA 11, HBD 1, PSA 163.84, QED 0.1
Compound (SMILES): COc1cc2[nH]c(=O)c([C@H](C)Nc3ncc(C#N)c(OC)n3)cc2cc1Cl
InChIKey: DIDCUOGCZYTDKE-VIFPVBQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 385.81, ALogP 3.03, HBA 7, HBD 2, PSA 112.92, QED 0.69
Compound (SMILES): COc1ccccc1/C=C1\C=C(CCN2CCOCC2)c2ccccc21
InChIKey: DKNHSLZUOUTVLE-LVZFUZTISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 347.46, ALogP 4.36, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CC(O[C@H]1CC[C@]2(CC1)COC(C)(C)C2)c1nc(-c2ccc(C(=O)N(C)C)c(F)c2)no1
InChIKey: HEDJRGYUALVMSH-NJYDWJIMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 2457 nM (pChEMBL 5.610000133514404)
Descriptors: MW 445.54, ALogP 4.78, HBA 6, HBD 0, PSA 77.69, QED 0.66
Compound (SMILES): CCc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1
InChIKey: IHIMANSEDIEYOW-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 311.32, ALogP 3.69, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cn1
InChIKey: JKHMRKPCVNYDNU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 424.5, ALogP 4.23, HBA 7, HBD 2, PSA 106.46, QED 0.27
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(-c2sc3cc(OS(=O)(=O)N(C)C)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: OSDYKZITNGASDU-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS-7 cell membranes assessed as reduction in p-nitrophenol production using pNP-TMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 35 mins
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 687.86, ALogP 5.03, HBA 10, HBD 0, PSA 122.76, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4[nH]c(=O)[nH]c4c3)cc1)CC2
InChIKey: IDHWWNQNFGCFHL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 415.49, ALogP 4.1, HBA 4, HBD 2, PSA 70.35, QED 0.51
Compound (SMILES): O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)n2ccnc2)c1
InChIKey: OOMBWGHCXBHXEA-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.8, ALogP 0.26, HBA 7, HBD 2, PSA 130.47, QED 0.7
Compound (SMILES): C[C@@H](C(=O)O)[C@@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-DMTCNVIQSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)nn1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: IHLOTXLNQUGLFE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 622.18, ALogP 5, HBA 11, HBD 2, PSA 140.47, QED 0.17
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(C(C)C(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: LIAXSWIXVVSOGE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C(F)(F)F)CC1=O
InChIKey: SITBYORMKVGZGI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 366.34, ALogP 1.95, HBA 4, HBD 1, PSA 69.3, QED 0.9
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: KAPIIVIBEVPSHN-VOSVLFMFSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1373.58
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)NCC(N)=O
InChIKey: NOBDOSCANNGIMA-YHKMXLMHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1824.25
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: OLWNRADWNFBSCA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human A3 adenosine receptor expressed in CHO cell membranes measured after 2 hrs by scintillation spectrometric method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.5, ALogP 1.74, HBA 11, HBD 0, PSA 130.97, QED 0.26
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: UINPSIAOHHNWKG-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.55, ALogP 3.92, HBA 6, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ccccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: NECBNTVDPVWONS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.45, ALogP 2.25, HBA 6, HBD 3, PSA 108.73, QED 0.38
Compound (SMILES): O=C(O)CCC(=O)NCc1ccc(COC(=O)NC2CCC(=O)NC2=O)cc1
InChIKey: IYOYSSFBNZPDGU-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 391.38, ALogP 0.2, HBA 6, HBD 4, PSA 150.9, QED 0.46
Compound (SMILES): O=C(Nc1nc2cc(-c3ccccc3)ccn2n1)c1ccc(Cl)cc1
InChIKey: ZEUOXGHSOKZXLU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.79, ALogP 4.3, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](c1cccc2ccccc12)C(O)C(=O)NCc1ccccc1
InChIKey: CDZVGAGXCIJJQO-XPZBDPFPSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.69, ALogP 5.02, HBA 5, HBD 4, PSA 116.76, QED 0.19
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2ccsc12
InChIKey: WJBQILBCHRFMQR-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in to cDNA chain incubated for 1 hr by ELISA
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.49, ALogP 6.39, HBA 7, HBD 1, PSA 94.62, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: MDHXIRVUKGSUFJ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.48, ALogP 3.65, HBA 6, HBD 2, PSA 116.47, QED 0.54
Compound (SMILES): CCN(C(=O)c1cnc2cc(-c3ccnc(C)c3)ccn12)[C@@H]1CCN(C#N)C1
InChIKey: RFIXOTYXVXONHP-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 374.45, ALogP 2.72, HBA 6, HBD 0, PSA 77.53, QED 0.66
Compound (SMILES): N#C/C(C(=O)NC1CC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: IYXINLQSQRTXLQ-FLIBITNWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 305.25, ALogP 1.08, HBA 7, HBD 4, PSA 156.72, QED 0.16
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1cccc(-c2c(N)nc(N)nc2CC)c1
InChIKey: IMDBCJZTZFNOKU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as reduction in NADPH consumption by spectrophotometric method
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 424.51, ALogP 2.24, HBA 10, HBD 4, PSA 174.1, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(O)C2)c1
InChIKey: XXDBIOWXTNQKDJ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.89, ALogP 3.41, HBA 4, HBD 2, PSA 86.71, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2cnc(CN)s2)cc1.Cl
InChIKey: BASIIKGMMIOSLS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins by luminescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.43, ALogP 0.84, HBA 7, HBD 1, PSA 107.19, QED 0.89
Compound (SMILES): CCCCN(c1nc2ccccc2o1)C(C)(C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YDVKDKYOZYNELY-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 452.56, ALogP 6.22, HBA 6, HBD 1, PSA 83.73, QED 0.3
Compound (SMILES): O=C(O)[C@H]1c2ccccc2C(=O)N(c2ccc3c(c2)CCC3)[C@@H]1c1ccc(Oc2ccccc2)cc1
InChIKey: RRHLRHKOGQMNJL-URLMMPGGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.54, ALogP 6.54, HBA 3, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): O=c1oc(-c2ccccc2)nn1CCCCN1CCN(c2ccccn2)CC1
InChIKey: DBULPYJAZHQUEM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation counting method
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.46, ALogP 2.5, HBA 7, HBD 0, PSA 67.4, QED 0.59
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)cc1Cl
InChIKey: CCXVDGQLEJWCBN-UHFFFAOYSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using D7-7alpha-hydroxy-4-cholesten-3-one as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 387.72, ALogP 5.86, HBA 4, HBD 0, PSA 27.05, QED 0.53
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cc(N)ccc4o3)CC2)cc1
InChIKey: CYRDOTHILGSCAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.41, ALogP 2.74, HBA 6, HBD 1, PSA 67.76, QED 0.74
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(Cl)c1F
InChIKey: MEYVOIWMDCNRFA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 328.75, ALogP 2.1, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): COC(=O)c1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIKey: MRDUHXXQULFJNL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 413.83, ALogP 4.32, HBA 5, HBD 1, PSA 72.47, QED 0.76
Compound (SMILES): OCCC1CCC(c2ccc(O)cc2)CC1
InChIKey: AKZHGJGZDRWJJU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): O=C(NCc1ccc(F)cn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: CIYKDGMUWCWDAW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 30950 nM (pChEMBL 4.510000228881836)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): c1ccc2c(c1)Oc1ccccc1N2CCc1nnn[nH]1
InChIKey: JCQZYQCXJKMBFN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 > 38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 279.3, ALogP 2.69, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)cc1
InChIKey: IUMXRUHDRWWSNS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.46, ALogP 2.89, HBA 6, HBD 1, PSA 93.95, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
InChIKey: YPFPUPBCJADEDM-YCSZXMBFSA-M
Target: Cyclic nucleotide-gated channel alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00195
Assay: Activation of recombinant rat CNGA2 expressed in Xenopus laevis oocyte assessed as increase in current amplitude by patch-clamp electrophysiology method
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 407.12, ALogP 0.55, HBA 9, HBD 3, PSA 141.95, QED 0.58
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OCCO)nc2N1C(C)C
InChIKey: MLSKNMPNUOPUAB-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 26.77 nM (pChEMBL 7.570000171661377)
Descriptors: MW 543.64, ALogP 2.52, HBA 9, HBD 3, PSA 123.16, QED 0.44
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1
InChIKey: LCSAMXFBBILEFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 522.51, ALogP 3.1, HBA 7, HBD 2, PSA 130.75, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: YVTJMFDIOCBEKP-CNGXUBNGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2603.02
Compound (SMILES): C[C@H]1O[C@]2(OCc3ccc(Cc4ccc(-c5ccccc5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JSEMDFYOICBLRJ-RAEJBKIPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 424.52, ALogP 3.19, HBA 6, HBD 3, PSA 79.15, QED 0.6