lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cccc2ncccc12
InChIKey: RQZXKTXKVVCWAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human D2L receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
InChIKey: TXYYNCRFBWAOEM-GNVCQQPKSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA expressed in Escherichia coli BL21 (DE3) using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 600.74, ALogP 1.08, HBA 10, HBD 5, PSA 151.67, QED 0.19
Compound (SMILES): Cc1nc(NC2(c3cc4cc(Cl)ccc4[nH]c3=O)CC2)ccc1C#N
InChIKey: BLXUDHRDQAGDOD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 350.81, ALogP 3.86, HBA 4, HBD 2, PSA 81.57, QED 0.75
Compound (SMILES): C=CCCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIKey: FTENHHODTCGICE-ZDUSSCGKSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 54910 nM (pChEMBL 4.260000228881836)
Descriptors: MW 309.39, ALogP 1.97, HBA 5, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(-c3ccccc3)nc12
InChIKey: JLFVQFYMGKCKHG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.34, ALogP 3.6, HBA 6, HBD 1, PSA 77.83, QED 0.61
Compound (SMILES): O=C1Nc2ccccc2C12CC2c1ccccn1
InChIKey: ZCZVSRKERIIHOL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 236.27, ALogP 2.46, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CCCP(=O)(NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)OCC
InChIKey: JGULHMRDPBPKRM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 493.27, ALogP 3.86, HBA 8, HBD 4, PSA 133.9, QED 0.09
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc(Cl)c2cccnc2c1-c1cccc(F)c1
InChIKey: PMXZDPXXSNWPIS-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 418.86, ALogP 5.53, HBA 5, HBD 2, PSA 79.38, QED 0.4
Compound (SMILES): N#Cc1cnc(NS(=O)(=O)Cc2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: SPPCGPZGZPTWQI-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.21, ALogP 2.91, HBA 5, HBD 2, PSA 103.08, QED 0.87
Compound (SMILES): COc1ccc(C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)N[C@@H](C#N)Cc2ccccc2)cc1
InChIKey: LAXRPVSMHNUJNR-VJTSUQJLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.52, ALogP 4.75, HBA 4, HBD 2, PSA 74.15, QED 0.44
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccc(C(=O)O)c(O)n1
InChIKey: CMUCBPAUEGQBBR-FPYGCLRLSA-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 343.25, ALogP 1.87, HBA 8, HBD 4, PSA 177.81, QED 0.28
Compound (SMILES): CC(C)(C)C[C@H]1NC(C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: IDKAKZRYYDCJDU-UDGUHFHTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 protein binding to MDM2 (unknown origin) by western blot analysis
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 562.51, ALogP 5.3, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): COc1ccncc1C(=O)Nc1cc(C(=O)N(C)C)ncc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: GEQASCNBJJHNMW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.53, ALogP 3.77, HBA 7, HBD 1, PSA 96.89, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: OECGSLXNZNODDF-FMIVXFBMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.51, ALogP 3.94, HBA 6, HBD 1, PSA 59.51, QED 0.57
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCNc3ccccc3-c3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WEHXQHQRYBKWBW-QNEVLQDUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 657.94, ALogP 8.23, HBA 7, HBD 3, PSA 113.02, QED 0.16
Compound (SMILES): CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3cnccc32)cc2cc(Cl)ccc21
InChIKey: RPLSLTSAWGEBAD-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.93, ALogP 3.31, HBA 5, HBD 0, PSA 72.27, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1
InChIKey: WVGKJUNXABIEFD-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.8, ALogP 4.78, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CCC5)noc4c3)n[nH]c2n1
InChIKey: ZDBFOSAZTDPZKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 306.33, ALogP 3.51, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: MMFJWPKCJBEUIB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(F)c([N+](=O)[O-])c1)B(O)O
InChIKey: IZYFKBSMYSIBHP-HOCLYGCPSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Inhibition of human ClpP expressed in Escherichia coli SG1146 cells using N-acetyl-Trp-Leu-Ala-AMC as substrate incubated for 1 hr and measured at 20 secs time interval for 90 mins by fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 411.24
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1
InChIKey: IOWOXOWWWSDVKI-UFHPHHKVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 572.49, ALogP 4.98, HBA 7, HBD 3, PSA 101.32, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CC#N)c4ncnc(N)c34)cc2)no1
InChIKey: AMIXSBFSWJBUFS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.47, ALogP 4.13, HBA 8, HBD 3, PSA 147.68, QED 0.44
Compound (SMILES): COC(=O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3ccccc3)C3CC3)C(C1)N2
InChIKey: WQAGSKCENPZVHG-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 732.69, ALogP 6.46, HBA 6, HBD 1, PSA 88.18, QED 0.15
Compound (SMILES): COc1ccccc1-c1c(C(OC(C)(C)C)C(=O)O)c(C)nc2cc(-c3ccccc3)nn12
InChIKey: IJSCVKVJIWWIGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 445.52, ALogP 5.32, HBA 6, HBD 1, PSA 85.95, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: FRFHTQKYMWACJG-PIAVOXGPSA-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 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1927.21
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: RQZRPFBTXAOGSC-HUUCEWRRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.45, ALogP 2.27, HBA 8, HBD 1, PSA 90.96, QED 0.67
Compound (SMILES): CC(C)(C)Nc1nc(-c2ccnc(N)c2)nc2cnccc12
InChIKey: YNBSFECDNZVJCQ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.36, ALogP 2.88, HBA 6, HBD 2, PSA 89.61, QED 0.76
Compound (SMILES): Cn1nc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIKey: VDPVNPBTYYGJMI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 418.34, ALogP 3.54, HBA 7, HBD 3, PSA 122.64, QED 0.47
Compound (SMILES): CC(C)OC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(Cl)cccc1Cl
InChIKey: QVXCXYZAVANRBK-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulated IL-17 secretion after 48 hrs by ELISA
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 370.23, ALogP 4.57, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): Nc1ccc(/C=C/c2ccnc(-c3ccccc3O)c2)cc1
InChIKey: KISVWYDRGWHAGU-AATRIKPKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 288.35, ALogP 4.21, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
InChIKey: NKYOMLAKLYQOAV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after 120 mins by scintillation counting method
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 640.68, ALogP -0.34, HBA 11, HBD 6, PSA 219.41, QED 0.06
Compound (SMILES): COc1cc2c(Nc3ccccc3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: HUMCQUBRLLEIIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 5.8, HBA 7, HBD 1, PSA 89.76, QED 0.17
Compound (SMILES): CN(C)Cc1cn(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)nn1
InChIKey: LWWFFIWBIHPLNW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.61, ALogP 3.36, HBA 9, HBD 1, PSA 106.65, QED 0.29
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cncnc1
InChIKey: YOKJNCSANPAQNM-XLUWADSXSA-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 284.23, ALogP 1.86, HBA 7, HBD 2, PSA 133.17, QED 0.38
Compound (SMILES): Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1=O
InChIKey: SJIPRCWBNHKBSL-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.24, ALogP 1.69, HBA 4, HBD 1, PSA 69.3, QED 0.88
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCNC3=O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: AYMLONNHCLVAOP-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 464.6, ALogP 4.07, HBA 6, HBD 2, PSA 82.5, QED 0.58
Compound (SMILES): CCS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: WBLDVXMRXQESBV-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 7.67 nM (pChEMBL 8.119999885559082)
Descriptors: MW 443.96, ALogP 3.7, HBA 5, HBD 0, PSA 72.27, QED 0.58
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](CC(=O)O)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)N[C@@H](Cc2ccccc2)C(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: ZLPPHUWRRLDTHA-SYRZTMEOSA-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 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 2873.44
Compound (SMILES): CNC(=O)Nc1cc(Oc2cccnc2C)c(-c2ccc(OCCO)nc2)cn1
InChIKey: LDKLCKNGZBNRNG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.42, ALogP 2.76, HBA 7, HBD 3, PSA 118.49, QED 0.56
Compound (SMILES): O=C(O)CCC(CN1c2ccc(Br)cc2C2(CCCCC2)c2cc(Br)ccc21)C(=O)O
InChIKey: ASSULUGIKGIRSM-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 551.28, ALogP 6.48, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCc3nn[nH]n3)CC[C@@H]12
InChIKey: RVYJCLOWUBLCGZ-IFJDUOSNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.64, ALogP 4.41, HBA 5, HBD 2, PSA 83.92, QED 0.72
Compound (SMILES): Nc1nc(N/N=C/C2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FGLIMVVQSUMAMZ-AYSLJPDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 377.41, ALogP -0.39, HBA 11, HBD 5, PSA 163.93, QED 0.34
Compound (SMILES): CC1=NN2C(=O)Oc3c(Cl)cc(Cl)cc3C2C1
InChIKey: ZKFLDLVFWUDQGG-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 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.1, ALogP 3.63, HBA 3, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CC2)n1
InChIKey: ILALNWYMYDFPFR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.36, ALogP 1.82, HBA 7, HBD 1, PSA 90.52, QED 0.77
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc(OC)c(NS(=O)(=O)C(C)C)c5)ccc4ncc32)cc1
InChIKey: LVJSRCCIUQIJOH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using PIP2 as substrate after 1 hr
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 547.64, ALogP 4.17, HBA 9, HBD 1, PSA 117.34, QED 0.31
Compound (SMILES): C[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1
InChIKey: DZVIZOWGFWXHGP-LLVKDONJSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.83, ALogP 4.73, HBA 3, HBD 3, PSA 79.11, QED 0.45
Compound (SMILES): Cc1c(-c2cncc(-c3ccc(C(N)=O)c(OC(C)C)c3)c2)cnn1C
InChIKey: DFAUAZYINZOIAU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.34, HBA 5, HBD 1, PSA 83.03, QED 0.76
Compound (SMILES): CCOCCNC(=O)n1c(=O)oc2cc(C3CCN(C)CC3)ccc21
InChIKey: DQAMLLSXKXKWFZ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 347.42, ALogP 2, HBA 6, HBD 1, PSA 76.71, QED 0.84
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2nc(N3CCCCC3)sc2C)c1
InChIKey: RAGMIRCJBQDVNK-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 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.55, ALogP 4.55, HBA 6, HBD 2, PSA 87.46, QED 0.59
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: QBLRPNFQUWGXPW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 646.75, ALogP 3.33, HBA 11, HBD 3, PSA 167.86, QED 0.16
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(F)c(OC(C)C)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: XFLYEUSUDVNPKL-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 457.46, ALogP 2.49, HBA 6, HBD 2, PSA 106.2, QED 0.71
Compound (SMILES): CCn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\OCc1ccccc1
InChIKey: RJYKQDCXOUSUAW-WCNVUMMFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 535.38, ALogP -0.34, HBA 11, HBD 5, PSA 202.27, QED 0.2
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCN3CCOCC3)n2c1
InChIKey: POZXDMWQDNVQFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.53, ALogP 1.46, HBA 11, HBD 0, PSA 115.5, QED 0.43
Compound (SMILES): c1ccc2[nH]c(N3CCCC3)nc2c1
InChIKey: RXWCRIKVVODMRG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 beta expressed in HEK293 cells co-expressing mu-opioid receptor assessed as reduction in DAMGO-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 187.25, ALogP 2.16, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: SNBYYUOZXAVVSL-CBAXOOTDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 711.04, ALogP 8.62, HBA 5, HBD 3, PSA 121.8, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KCSPAACKYTZMLM-PJRGCEESSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2219.65
Compound (SMILES): C=CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIKey: IUEMRIJQYBDZNU-CRYJZLASSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.3, ALogP -0.05, HBA 6, HBD 3, PSA 74.08, QED 0.63
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(C(C(=O)Nc2ccc(Cl)cc2)C(C)C)c1=O
InChIKey: RWQSYCHQVVDEFV-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.94, ALogP 4.64, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): CCCCCCCCNC(=O)n1cc(Cl)c(=O)[nH]c1=O
InChIKey: LCMVBBVKTKVAKQ-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.77, ALogP 2.11, HBA 4, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CS(=O)(=O)Cc2c(C)noc2C)CC1
InChIKey: NXMBFBLTYJBDHG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 391.49, ALogP 1.86, HBA 6, HBD 0, PSA 83.72, QED 0.77
Compound (SMILES): Clc1ccc(CC2(COc3cccnc3)CCCNC2)cc1Cl
InChIKey: GDWGKXWHTRSAQZ-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 351.28, ALogP 4.38, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
InChIKey: HAHFJTONUCFBGA-KDDSMZEWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.0293 nM (pChEMBL 10.529999732971191)
Descriptors: MW 899.01, ALogP 6.99, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@H]2n1cnc2c(N)ncnc21
InChIKey: SZCHMKMPWUDZBK-JISRJMKVSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.41, ALogP -0.74, HBA 11, HBD 4, PSA 201.01, QED 0.41
Compound (SMILES): CC(C)CNc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: MMYJUCPNAZYRBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 308.39, ALogP 3.17, HBA 4, HBD 2, PSA 72.42, QED 0.76
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: NSWZEZRLPBKYRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged HDAC1 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.38, ALogP 3.77, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(CCc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: HKJUTXZRIMWNKH-XNTDXEJSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.38, ALogP 6.31, HBA 4, HBD 0, PSA 47.78, QED 0.23
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: WEESICLYQYQKNO-WWPIYYJJSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 301.38, ALogP 2.11, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3nc4ccc(C#N)nc4s3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: HOQHGBYCOAWGHX-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells after 16 to 24 hrs by FRET assay
Measurement: IC50 = 8.18 nM (pChEMBL 8.09000015258789)
Descriptors: MW 492.46, ALogP 3.88, HBA 8, HBD 2, PSA 126.28, QED 0.53
Compound (SMILES): Cl.NOC(c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OPTONXNMQWSUCO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 335.25, ALogP 4.7, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: PWPLWDJFISHZLV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 312.37, ALogP 3.78, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(N2CCCCC2)ccc1OCc1ccccc1
InChIKey: KRBIFAYXNSUPPW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.47, ALogP 4.3, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Cl)c1
InChIKey: RNHWDPLVEYNQLQ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): Cl.O=C(/C=C/c1cccc(O)c1)Nc1cccc(OCC2CCNCC2)c1
InChIKey: UJPSGLJYLKYGOL-USRGLUTNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 352.43, ALogP 3.42, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: YWSYSHNXVBFZJJ-ODBCSBHGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 4120.3 nM (pChEMBL 5.380000114440918)
Descriptors: MW 2840.44
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3cc(OC(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: NZDXQNUEHGBAQO-OCCSQVGLSA-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 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 562.9, ALogP 4.9, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(Cl)nc13)C(=O)N2C
InChIKey: KIWPVGHPAWAIPU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 655.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 403.85, ALogP 3.29, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(C(=O)NCC(O)CN4CCc5ccccc5C4)ccc3C2)cc1
InChIKey: HTFHGNJHNIVONH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 499.61, ALogP 3.04, HBA 5, HBD 2, PSA 82.11, QED 0.52
Compound (SMILES): COc1cc(/C=N/C2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: PGRXDAFKGOWHNM-HZHRSRAPSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.48, ALogP 3.8, HBA 5, HBD 0, PSA 43.29, QED 0.7
Compound (SMILES): Nc1nc(N/N=C/c2ccc(N3CCOCC3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XOEYPAUAEFHJOQ-QPLSIJSKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 470.49, ALogP -0.7, HBA 13, HBD 5, PSA 176.4, QED 0.23
Compound (SMILES): Cc1ccc(CSc2nc3nc(C)cc(NN)n3n2)cc1
InChIKey: DGOOUCRVGLYFDP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 300.39, ALogP 2.32, HBA 7, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N.O=S(=O)(O)O
InChIKey: IBDASEYBOOUHFZ-FRKSIBALSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): COCCOC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1
InChIKey: IAIXKHJSBQJCKK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.4, ALogP 3.63, HBA 4, HBD 1, PSA 64.21, QED 0.69
Compound (SMILES): Cl.NCc1cc(Oc2cccc3c2CCC(=O)N3)nc(C(F)(F)F)c1
InChIKey: YLUGFTBAOLEYRA-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 337.3, ALogP 3.24, HBA 4, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): CC(C)Cc1nnc(SCc2ccc(C(=O)Nc3ccc(N(C)C)cc3)cc2)n1Cc1ccccc1
InChIKey: WXQPDQBMVCBZGW-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 499.68, ALogP 6.14, HBA 6, HBD 1, PSA 63.05, QED 0.27
Compound (SMILES): Cc1c(N2CCCCC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: MXRPMUUAHLWKDS-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.52, ALogP 3.34, HBA 6, HBD 1, PSA 73.26, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: DYARORPMOYEEFD-RROQFAMDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3840.63
Compound (SMILES): CCc1cc(C(=O)O)c2c(C(CC)CC)nn(-c3ccc(F)cc3)c2n1
InChIKey: IJUSQKANLCHLHY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.41, ALogP 4.72, HBA 4, HBD 1, PSA 68.01, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(S(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: KBZSSSRNDOXGIY-YMQHIKHWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.5, ALogP 0.08, HBA 8, HBD 4, PSA 142.39, QED 0.48
Compound (SMILES): CCCCN1CCN(c2cc(CC)cc(Cl)c2OC)CC1
InChIKey: FWIXCSGJXQPKPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 310.87, ALogP 3.83, HBA 3, HBD 0, PSA 15.71, QED 0.79