lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc2ccc(C3CC3)cc2[nH]1)N1CCc2cnccc2C1
InChIKey: YVRCMMDGEIZEMF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.39, ALogP 3.64, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): COc1cccc(-c2ccc(OCC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)cc2)c1
InChIKey: IRGYBDPDPKYTCQ-LJAQVGFWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.57, ALogP 5.13, HBA 5, HBD 2, PSA 94.09, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: FVNTWJRDUQPKQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.31, ALogP 0.36, HBA 6, HBD 2, PSA 142.23, QED 0.66
Compound (SMILES): COc1cccc2c1ccn2Cc1ccccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: QUXHRPJXRJBUGG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 706.28, ALogP 8.63, HBA 7, HBD 1, PSA 78.09, QED 0.12
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2C[C@@H]3C[C@@H]3[C@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-YTQUADARSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Binding affinity to ATM (unknown origin) assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): O=c1n(CC(O)CN2C3CCC2CC(OCc2ccccc2F)C3)nc2ccccn12
InChIKey: NEPOIVBXUFRQKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.49, ALogP 2.21, HBA 7, HBD 1, PSA 72, QED 0.63
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@H]2CC[C@@H]1O2
InChIKey: VQJTVMMIYKOCSX-QXSJWSMHSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 330.38, ALogP 1.21, HBA 4, HBD 1, PSA 70.08, QED 0.9
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(-c2cccnc2)cc1
InChIKey: ZYYDDFYJLRUJMT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 310.74, ALogP 4.02, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): COc1cc(N2C[C@H](C)n3ncc(-c4ccnc(C)c4)c3C2=O)ccc1C(F)(F)F
InChIKey: IVAIRJRRWKPXRJ-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.4, ALogP 4.5, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(C(=O)c3nccn3C)cc2)C(=O)O)cc1
InChIKey: KPROUCABUUXKHH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 54480 nM (pChEMBL 4.260000228881836)
Descriptors: MW 407.43, ALogP 2.86, HBA 6, HBD 2, PSA 110.52, QED 0.56
Compound (SMILES): O=C(COc1ccc(-c2cccc(C(F)(F)F)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: WNKKEIZITLDCMU-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 549.55, ALogP 6.14, HBA 4, HBD 2, PSA 84.86, QED 0.23
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(F)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: LHPSYTCDVSJJKR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1
InChIKey: PHYUVEFVIHGGIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 40 mins in presence of ATP by kinase glo max assay
Measurement: IC50 = 76.79 nM (pChEMBL 7.119999885559082)
Descriptors: MW 519.62, ALogP 4.72, HBA 6, HBD 3, PSA 90.08, QED 0.35
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN1C(=O)CC[C@H]1C(=O)N2Cc1ccccc1C(=O)NO
InChIKey: JDBSWSWVEKVNID-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 203.56 nM (pChEMBL 6.690000057220459)
Descriptors: MW 501.54, ALogP 3.43, HBA 6, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCCOc1ccc(-c2ccccc2)cc1.Cl
InChIKey: JZCYZSOFPGHTDL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 378.48, ALogP 4.11, HBA 6, HBD 2, PSA 96.28, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1-c1c2cc(F)c(=O)cc-2oc2cc(O)c(F)cc12
InChIKey: VGIRNWJSIRVFRT-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 368.29, ALogP 4.25, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNC(CO)(CO)CO)cn2)cccc1-c1ccc2c(c1)OCCN2C
InChIKey: AFMRFNNQSAFXFK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction in human Jurkat T cells co-cultured with CHO/TCRAct/PDL1 cells assessed as restoration of T cell activation measured for 6 hrs by luminescence based immune checkpoint blockade assay
Measurement: EC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 492.58, ALogP 1.94, HBA 8, HBD 5, PSA 127.18, QED 0.31
Compound (SMILES): O=C(COc1cccnc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: QRPIDHRROZEJKJ-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.44, ALogP 2.85, HBA 5, HBD 2, PSA 97.75, QED 0.54
Compound (SMILES): CCNC(=O)c1cc2c(cc1F)NC(=O)[C@]21CC[C@@H](Oc2ncc(Cl)cc2Cl)CC1
InChIKey: TYFZWLBCUBOGBZ-UZKDLZAESA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 452.31, ALogP 4.49, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): CNC(=O)/C(=C\c1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2C)CC1
InChIKey: IDZQTLQFQJRLJK-WPWMEQJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.58, ALogP 4.05, HBA 6, HBD 2, PSA 112.7, QED 0.37
Compound (SMILES): CC1CC(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIKey: HUOLMBXGHHSYHC-QORSJFMISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin)
Measurement: IC50 ~ 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 537.63, ALogP 5.94, HBA 5, HBD 0, PSA 54.26, QED 0.4
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)c2c(c1[C@@H](OC(C)(C)C)C(=O)O)[C@]1(CC2)CC[C@@H](C)CC1
InChIKey: WDMSZNTZMLFAIQ-VLOVYFPZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand transfer assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 469.67, ALogP 6.39, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): COC(=O)CCN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIKey: BSJNCARJWAXNJK-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 290.27, ALogP 0.54, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
InChIKey: DFCXRFFKQJUEMG-NJVGLYJLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 = 37580 nM (pChEMBL 4.420000076293945)
Descriptors: MW 490.58, ALogP 5, HBA 7, HBD 0, PSA 85.27, QED 0.26
Compound (SMILES): NC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4ncc(Nc5ccccc5)cn4)ccc32)c1)C1CCCCC1
InChIKey: XKXPQPXJZUDSOG-CQTOTRCISA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 575.71, ALogP 6.05, HBA 6, HBD 3, PSA 119.23, QED 0.21
Compound (SMILES): O=C(NCCOc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: FWYNAXQQSCXUKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.32, ALogP 1.38, HBA 7, HBD 1, PSA 121.51, QED 0.32
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN1C(=O)CC[C@H]1C(=O)N2CCCCCC(=O)NO
InChIKey: BQOZTTXOEACIFF-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 17.39 nM (pChEMBL 7.760000228881836)
Descriptors: MW 481.55, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.31
Compound (SMILES): CCN1CCN(Cc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)NCCC#N)cc4)sc3c2)CC1
InChIKey: KCPRHDXVRKTKBT-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells by luciferase reporter based assay
Measurement: IC50 = 13420 nM (pChEMBL 4.869999885559082)
Descriptors: MW 512.66, ALogP 2.88, HBA 8, HBD 2, PSA 118.43, QED 0.42
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(C)c2)C[C@@H]3C)ccn1
InChIKey: PCYTWOPSUXNHKD-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 400.4, ALogP 4.8, HBA 4, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): CCCNNC(=O)CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: WGBTUGLOTTWDJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.02, ALogP 4.37, HBA 9, HBD 3, PSA 114.06, QED 0.19
Compound (SMILES): CNCc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: CTAYVMAPDOPBMP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.29, ALogP 1.95, HBA 8, HBD 3, PSA 134.76, QED 0.52
Compound (SMILES): CC(c1ccc(F)cc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: PKGZFXQUYVLPQZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.82, ALogP 3.95, HBA 5, HBD 1, PSA 66.81, QED 0.62
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)n2ccc3cc(F)ccc32)[C@H]2CC[C@@H]1O2
InChIKey: DJZIENHQSGIRHG-RQJABVFESA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 303.29, ALogP 2.3, HBA 4, HBD 1, PSA 68.53, QED 0.92
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNC(CO)CO)cn2)cccc1-c1ccc2c(c1)OCCN2C
InChIKey: WRTZBRFGKKTVSO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.55, ALogP 2.58, HBA 7, HBD 4, PSA 106.95, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: SLOLKDRUVZZCBU-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as aggregation inhibition ratio incubated for 72 hrs by Thioflavin T fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 409.78, ALogP 3.48, HBA 6, HBD 4, PSA 123.93, QED 0.38
Compound (SMILES): CC(C)(O)c1ccc2cc(C(=O)N3CCCc4cnccc4C3)[nH]c2c1
InChIKey: LBKMKCVLVIDVQZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 349.43, ALogP 3.38, HBA 3, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)NCC32CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: WJGRAKQXLOWGJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 597.8, ALogP 5.29, HBA 6, HBD 3, PSA 89.7, QED 0.34
Compound (SMILES): Cc1ccc2c(ccn2Cc2c(-c3cccc4c(CCCOc5cc(C)c(Cl)c(C)c5)c(C(=O)O)[nH]c34)c(C(=O)NCC3CC3)nn2C)c1
InChIKey: UNEHFVDLQAIVOV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 678.23, ALogP 8, HBA 6, HBD 3, PSA 114.17, QED 0.11
Compound (SMILES): C#CCOc1cccc(-c2cc(/C=C/c3ccccc3)ncn2)c1
InChIKey: SQKZJSCSXOHRTC-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 312.37, ALogP 4.33, HBA 3, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)c2c(c1[C@H](OC(C)(C)C)C(=O)O)[C@]1(CC2)CC[C@@H](C)CC1
InChIKey: WDMSZNTZMLFAIQ-PRNOATFWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand transfer assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 469.67, ALogP 6.39, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1
InChIKey: OTINVBRJJHOEBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 40 mins in presence of ATP by kinase glo max assay
Measurement: IC50 = 37.21 nM (pChEMBL 7.429999828338623)
Descriptors: MW 503.56, ALogP 4.56, HBA 6, HBD 3, PSA 107.15, QED 0.4
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(C2CCCCC2)[nH]n1
InChIKey: GXHPIQVVBOTMRP-WEVVVXLNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.41, ALogP 1.75, HBA 4, HBD 2, PSA 91.92, QED 0.87
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIKey: WYLPVCJRNBDBDV-SANMLTNESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.78, ALogP 7.24, HBA 5, HBD 2, PSA 76.66, QED 0.1
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2ccncc2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: AOABCMDGISAISQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.65, ALogP 5.13, HBA 5, HBD 2, PSA 75.7, QED 0.29
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: GTFQZABLKBXMHV-WEVVVXLNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.36, ALogP 1.36, HBA 4, HBD 2, PSA 91.92, QED 0.87
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N[C@H](C(N)=O)C(C)C)c3)nc2c1
InChIKey: VIIPKRRSTUVGDE-NRFANRHFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.31
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-CBXLNBFDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc21
InChIKey: XUVAGSBCUVZYBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.1, ALogP 5.77, HBA 5, HBD 1, PSA 61.34, QED 0.29
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc12
InChIKey: LYUYECMQLHJEJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 501.63, ALogP 6.04, HBA 3, HBD 2, PSA 68.96, QED 0.3
Compound (SMILES): COc1cc(CNCCCNc2c3c(nc4ccccc24)CCCCC3)ccc1O
InChIKey: MRSNVBSBCDEKRH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 405.54, ALogP 4.81, HBA 5, HBD 3, PSA 66.41, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: YYXVQDZRELJUBX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.55, ALogP 2.88, HBA 8, HBD 1, PSA 86.54, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIKey: HBDDSEVUUAKPMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.62, ALogP 4.86, HBA 5, HBD 1, PSA 61.34, QED 0.36
Compound (SMILES): C/C(NCCCCNc1c2c(nc3ccccc13)CCCC2)=C(/N=N/c1ccc(C)cc1)C(=O)c1ccccc1
InChIKey: GAYUHXBNPCBEJJ-YYDZXFQBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 531.7, ALogP 8.1, HBA 6, HBD 2, PSA 78.74, QED 0.09
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(Cc5ccccc5)coc4c3)cc2)CC1
InChIKey: KGCSMEVSSKPBDK-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.5, ALogP 4.84, HBA 4, HBD 0, PSA 32.51, QED 0.5
Compound (SMILES): CN(c1ccccc1)c1ncc(NC(=O)CS)cn1
InChIKey: AOGCPAZUDKGVDA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 274.35, ALogP 2.11, HBA 5, HBD 2, PSA 58.12, QED 0.84
Compound (SMILES): CNC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: IUOVQKZGUMSVKD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.58, ALogP 4.3, HBA 4, HBD 3, PSA 74.84, QED 0.39
Compound (SMILES): CCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: LVDJKNQXHCSNIF-BQWMRNQGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol at 1000 uM by spectrometric analysis relative to control
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.38
Compound (SMILES): Cc1ccc(CC(CN(C)C)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: WUBIDLZLTGRHRA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.58, ALogP 4.93, HBA 4, HBD 1, PSA 36.95, QED 0.46
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIKey: YZQNSGLJZOYKHY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: Q5F914
Assay: Activation of N-terminal His-tagged recombinant Neisseria gonorrhoeae ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 629.49, ALogP 6.53, HBA 5, HBD 1, PSA 71.95, QED 0.13
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: CGAGSHBMXYRDJN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 500.65, ALogP 4.45, HBA 8, HBD 1, PSA 86.54, QED 0.41
Compound (SMILES): Cc1c(COc2ccc(CNC(CO)CO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC(CO)CO)cc3Cl)nsc12
InChIKey: LZTKJONVMVAYAC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 (unknown origin) expressed in Jurkat T cell membranes harboring NFAT-Luc interaction with PD-L1 (unknown origin) expressed in CHO cells assessed as Jurkat T lymphocyte activation by measuring increase in luminescence intensity measured after 6 hrs by bio-glo reagent based luminescence assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 697.69, ALogP 5.79, HBA 10, HBD 7, PSA 139.13, QED 0.07
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(O)S(=O)(=O)[O-])cc3)nn2)C(C)(C)C)cc1.[Na+]
InChIKey: ZKARFGVXTRBGDG-YSYJVYGXSA-M
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to human VHL (54 to 213 residues)/Elongin B (1 to104 residues)/Elongin C (17 to 112 residues) assessed as dissociation constant measured upto 120 sec by SPR method
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1139.37
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@@H](N)CSC(c2ccccc2)c2ccccc2)[C@H]1O
InChIKey: MOZSWBIYGBLIEV-KGNLUTAVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase N (unknown origin) using Ala-AMC as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 582.13, ALogP 2.72, HBA 10, HBD 3, PSA 131.42, QED 0.24
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)O)c3)nc2c1
InChIKey: DOAJJDLKLZRTSV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.16
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: LXWDSHFLPIJHPM-SCHFLRGYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of recombinant human PARL using KSp106 as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 813.01, ALogP 2.93, HBA 8, HBD 6, PSA 200.9, QED 0.08
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc(N4CCCC4)nc3)CC2)s1
InChIKey: UQEQAEOCVVMOEV-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 98.12 nM (pChEMBL 7.010000228881836)
Descriptors: MW 409.56, ALogP 3.36, HBA 6, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): Cc1cc2nccn2nc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: IWCHADOFHCKEIA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 394.89, ALogP 1.99, HBA 7, HBD 0, PSA 85.39, QED 0.68
Compound (SMILES): COc1cc(Cc2c(-c3ccccc3)[nH]c3cc(C)ccc23)cc(OC)c1OC
InChIKey: PTIKSFBHIDVCFT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.48, ALogP 5.76, HBA 3, HBD 1, PSA 43.48, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)C[C@H]4C)oc23)ccn1
InChIKey: MCTBSAVNHXJNFR-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.56, ALogP 1.62, HBA 8, HBD 1, PSA 117.75, QED 0.6
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@H]2CC[C@@H](N)CC2)ncc1Cl
InChIKey: LLUDOXBYZJWRDG-OKILXGFUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 948.05 nM (pChEMBL 6.019999980926514)
Descriptors: MW 408.96, ALogP 4.04, HBA 6, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): CNCC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: DSIJIRQGZCFQOA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.61, ALogP 3.71, HBA 5, HBD 3, PSA 74.84, QED 0.36
Compound (SMILES): N#Cc1ncc(C(=O)NCc2ccc(C(=O)NCc3ccccc3)cc2)cn1
InChIKey: HXFPIHLCUQLQKU-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 371.4, ALogP 2.21, HBA 5, HBD 2, PSA 107.77, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: RDCRJUXROXVLKC-QYDYLWNGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 710.89, ALogP 3.9, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): Nc1nc(N2CCC3(CCc4ccccc4[C@H]3N)CC2)cnc1Sc1ccnc(N)c1Cl
InChIKey: DHPXXNIPZLEBEO-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.03, ALogP 4.07, HBA 8, HBD 3, PSA 119.97, QED 0.53
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: VTKYIOVWBAZBHC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.64, ALogP 7.28, HBA 6, HBD 4, PSA 118.37, QED 0.1
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCn4ccnc4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: RVJMQTIAZXLYLR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 534.62, ALogP 4.47, HBA 8, HBD 1, PSA 95.97, QED 0.2
Compound (SMILES): O=c1ccc2ccc(OC[C@@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: BTJWOOACVZLWTR-NRFANRHFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 385.46, ALogP 4.99, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(c2ccc(F)cc2)N(c2ccccc2)C1c1ccc(F)cc1
InChIKey: WLDRMSCXKLUZKZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 510.58, ALogP 7.59, HBA 4, HBD 1, PSA 41.57, QED 0.26
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NC(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OKPKLHOBUDBRRD-XDFJSJKPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 628.81, ALogP 6.28, HBA 6, HBD 3, PSA 112.76, QED 0.26
Compound (SMILES): O=C(COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCCC(=O)N[C@@H](CCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: JNFVWKDWABJSIY-OVDDLZOASA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to NanoLuc-fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 995.81
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@@H](C)CNCC3)ncc1Cl
InChIKey: AKBLFCHEFXTDBF-AWEZNQCLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.95, ALogP 4.23, HBA 6, HBD 4, PSA 90.97, QED 0.48
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(-c2nnn[nH]2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: OYMZISHHOFXQQY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 39520 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.36, ALogP 3.17, HBA 6, HBD 2, PSA 109.86, QED 0.59
Compound (SMILES): O=c1n(CC(F)CN2C3CCC2CC(OCc2ccccc2F)C3)nc2ccccn12
InChIKey: ZELSLUZQZDPUCU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 428.48, ALogP 3.19, HBA 6, HBD 0, PSA 51.77, QED 0.58
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccccc1
InChIKey: FDIDULRBGBSTBR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 58330 nM (pChEMBL 4.230000019073486)
Descriptors: MW 391.43, ALogP 2.94, HBA 6, HBD 1, PSA 90.29, QED 0.49
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN3CCOCC3)CC2)cc1
InChIKey: CLXVPFKDBLSVPK-YBLDIBISSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) assessed as dissociation constant at 20 uM by ITC analysis
Measurement: Kd = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 729.98, ALogP 4.33, HBA 9, HBD 3, PSA 124.1, QED 0.28
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(Cc3ccccc3OC)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: CYWHNVWPQLLWQJ-OMBCEYFDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 748.97, ALogP 8.2, HBA 7, HBD 2, PSA 113.2, QED 0.15
Compound (SMILES): CCOc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cnc1OC
InChIKey: AXOXOIYBVUEPFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 448.48, ALogP 3.4, HBA 8, HBD 2, PSA 111.9, QED 0.38
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1ncccc1/N=N/c1c(O)ccc2ccccc12
InChIKey: SYTDKDNZPVIALG-IJOGZLALSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of PR3 (unknown origin) activity
Measurement: IC50 = 20690 nM (pChEMBL 4.679999828338623)
Descriptors: MW 426.43, ALogP 4.91, HBA 6, HBD 3, PSA 124.24, QED 0.38
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCCCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: WKHOSOXYYILGOG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 551.69, ALogP 5.06, HBA 7, HBD 1, PSA 81.39, QED 0.21
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCCNC1)C2=O
InChIKey: MMSIHQRSTJAVNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]DTG from 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 245.28, ALogP 0.62, HBA 4, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: VYZKTQAFGPNQBW-SANMLTNESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 490.57, ALogP 3.31, HBA 6, HBD 2, PSA 112.7, QED 0.39
Compound (SMILES): C#CCNc1ccccc1-c1cc(-c2ccc(OCCN3CCCCC3)cc2)nc(N)n1
InChIKey: FBUQBYVBIMRYOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.55, ALogP 4.3, HBA 6, HBD 2, PSA 76.3, QED 0.52
Compound (SMILES): Cc1ccccc1C1=C(c2cn(CCCn3cncc3C)c3ccccc23)C(=O)NC1=O
InChIKey: LMQUTWUNWRCOEM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 424.5, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCc4ccccc4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: DTDLVDKCCKZCFW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 558.68, ALogP 6.21, HBA 6, HBD 1, PSA 78.15, QED 0.15
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3cc(F)c(F)cc3F)C(=O)NC2=O)c2ccccc21
InChIKey: BQNNIBMSGAPPAC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 464.45, ALogP 4.22, HBA 5, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): c1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)cn1
InChIKey: RPNWWCNOVVPURT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 362.44, ALogP 4.5, HBA 8, HBD 1, PSA 76.48, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: CCCWBUURASCWHC-AWNIVKPZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 379.82, ALogP 5.63, HBA 2, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): N#Cc1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)CCC2
InChIKey: SXMDDHKMAJBBQQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 279.3, ALogP 3.12, HBA 3, HBD 2, PSA 81.32, QED 0.88
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccccc2)cc1
InChIKey: BRMZTVKOQXSVAI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 14.67 nM (pChEMBL 7.829999923706055)
Descriptors: MW 364.45, ALogP 3.72, HBA 6, HBD 2, PSA 96.28, QED 0.59