lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCC(O)CC4)cc3)oc12
InChIKey: CZERHHZGNZEZIG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 383.4, ALogP 2.84, HBA 7, HBD 3, PSA 103.37, QED 0.64
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccnc(N4CCOCC4)c3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: KVFFEFVWSBXLCW-SPLQCWDRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.57, ALogP 2.75, HBA 9, HBD 3, PSA 118.29, QED 0.48
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4cc(F)cc(C#N)c4)cc3Cl)c2=O)n[nH]c1=O
InChIKey: JDBINXKCSNAPGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 519.84, ALogP 4.46, HBA 7, HBD 1, PSA 105.7, QED 0.39
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)cc2)CC1
InChIKey: KPGSZBSLWDMOLE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.95, ALogP 4.77, HBA 6, HBD 2, PSA 56.32, QED 0.55
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cn1
InChIKey: SKCJIWIZWSBRBA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.63, ALogP 6.39, HBA 6, HBD 2, PSA 115.35, QED 0.2
Compound (SMILES): CCC[C@]1(c2ccc(S(C)(=O)=O)cc2)C(=O)N(Cc2ccc(OC)cc2)C[C@@H]1O
InChIKey: NDXQSBPSXFNICZ-RBBKRZOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli BL21 DE3 assessed as cleavage of fluorogenic substrate using EDANS-RESGIFLETSKR-DABCYL preincubated for 15 mins with compound followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 417.53, ALogP 2.54, HBA 5, HBD 1, PSA 83.91, QED 0.75
Compound (SMILES): N#Cc1ccc(COc2ccc3nc(C(=O)N4CCNCC4)ccc3c2)cc1
InChIKey: KUNDOFRNYJIMMV-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 372.43, ALogP 2.73, HBA 5, HBD 1, PSA 78.25, QED 0.76
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(-c3ccccc3)ccc2C1O
InChIKey: NUTNFGZHQLFKOZ-FOWTUZBSSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 294.35, ALogP 3.73, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(C#N)c2nc(SC(C)C)[nH]c(=O)c2C)c1
InChIKey: QGBGXMFSSXZVFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 2585 nM (pChEMBL 5.590000152587891)
Descriptors: MW 359.45, ALogP 3.25, HBA 6, HBD 1, PSA 88, QED 0.63
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C(F)F)c3)c2n1)c1cc(F)ccc1F
InChIKey: MAURBBXNZVQFLW-SNVBAGLBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 390.34, ALogP 4.44, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCc2c(O)cccc21
InChIKey: SGBVYCVSWPQDFL-ACCUITESSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]NECA from A2AAR in rat striata assessed as inhibition constant in presence of N6-cyclopentyladenosine by radioligand competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)CN(C)c2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: YETXNDAITJSBCX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 2955 nM (pChEMBL 5.53000020980835)
Descriptors: MW 431.35, ALogP 2.93, HBA 6, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(C(=O)N4CCCC4)cc3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: NWPQFPLQGDVXNM-GIYDNNGJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.59, ALogP 3.76, HBA 7, HBD 3, PSA 113.24, QED 0.47
Compound (SMILES): CCCCOc1ccccc1-c1cccc2cc(C(=O)NC3CN4CCC3CC4)oc12
InChIKey: ZXWQDFNNOLBVAK-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cells using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition measured after 20 hrs by UDP-Glo glucosylceramide synthase based luminometer analysis
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 418.54, ALogP 5.1, HBA 4, HBD 1, PSA 54.71, QED 0.54
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(N2CCN(CCO)CC2)c2nonc12
InChIKey: HEYSDDKCZXJMGX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 526.62, ALogP 1.82, HBA 9, HBD 3, PSA 140.9, QED 0.44
Compound (SMILES): CC1c2cc(Oc3ccccc3)ccc2N=C(N)N1CCCC(=O)N(Cc1cnn(C)c1)C1CCCCC1
InChIKey: HRNZSFVTHWIMHE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorogenic 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-ArgLys(2, 4-dinitrophenyl)-Arg-Arg-NH2 as substrate measured every 5 mins for 120 mins by CFA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 514.67, ALogP 5.68, HBA 7, HBD 1, PSA 88.98, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YTUBAXJNDJURIY-DEGFCSBOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using GST-c-jun (1-221) as substrate by scintillation counter analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 2623.2
Compound (SMILES): COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ncc4c(n3)NC(=O)CO4)c2n1
InChIKey: OYMIOYRIWHBTBU-JYJNAYRXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 507.51, ALogP 1.06, HBA 11, HBD 2, PSA 149.8, QED 0.5
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CCC5)cc4)cc3c21
InChIKey: OLKSCWBVRFPFNV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 474.57, ALogP 3.03, HBA 7, HBD 2, PSA 93.42, QED 0.41
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccccc1)C2)c1ccccc1
InChIKey: IVBOAHALWBGVEJ-OICSWZIXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 319.45, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)ccc21
InChIKey: STRFQTSPMDQIAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 456.53, ALogP 4.29, HBA 5, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): C#Cc1nc(/C=C/C=C/C(=O)NO)cs1
InChIKey: NHXGMOTURBJIGL-GGWOSOGESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length his6/FLAG-tagged human recombinant HDAC1(1 to 482 residues) expressed in Sf9 insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 220.25, ALogP 1.2, HBA 4, HBD 2, PSA 62.22, QED 0.26
Compound (SMILES): CCCCCCNc1ncnc2c1nnn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIKey: NLFWBXFVORQEPK-XQQFMLRXSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.5, ALogP 0.75, HBA 10, HBD 3, PSA 158.14, QED 0.48
Compound (SMILES): Cc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(-c3noc(=O)[nH]3)cc2)n1
InChIKey: DQJQNYQNOJODBF-UHFFFAOYSA-N
Target: Bisphosphoglycerate mutase (SINGLE PROTEIN), Homo sapiens
UniProt: P07738
Assay: Inhibition of human Bis-phosphoglycerate mutase using 3-PG, GAP and NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 100 mins in presence of GAPDH by resazurin reagent based fluorescence analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 444.48, ALogP 3.89, HBA 9, HBD 1, PSA 119.68, QED 0.42
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3cccc(F)c3)c2=O)CC1
InChIKey: KMZUTBHXIWDQQV-VVOJOOEHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cnn(C(F)F)c4)c3n2)c1
InChIKey: QVTJCZDMWVSVCF-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 residues) expressed in insect cells using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 416.38, ALogP 4.61, HBA 6, HBD 0, PSA 51.25, QED 0.46
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(=O)N4CCN(CC(F)F)CC4)cc3)c21
InChIKey: JRJOXBSULSBNJU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 528.51, ALogP 3.36, HBA 6, HBD 2, PSA 90.46, QED 0.46
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(-c3ccc(OC)cc3)c2)cc1
InChIKey: XWJMFXPQCQUOLN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.46, ALogP 3.97, HBA 7, HBD 2, PSA 98.5, QED 0.46
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)c(=O)[nH]1
InChIKey: CDCTUWQVALLDHR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 485.93, ALogP 4.7, HBA 6, HBD 2, PSA 120.76, QED 0.41
Compound (SMILES): O=C(NC1CCNCC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIKey: FFFJMAIDFUBQRQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 454.94, ALogP 4.11, HBA 6, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): Nc1cccnn1
InChIKey: LETVJWLLIMJADE-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartic acid and alpha-ketoglutaric acid as substrates assessed as reduction in absorbance of NADH incubated for 20 mins in presence of MDH1 and NADH by HTS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 95.11, ALogP 0.06, HBA 3, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): O=C(CN[C@@H]1C[C@H]1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC2(CCNC2)CC1
InChIKey: AOUYVKAMPAJOPE-GHTZIAJQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.53, ALogP 3.13, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(Oc4ccccc4)nn23)c1
InChIKey: GUAMECUKAAOVCU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 425.45, ALogP 3.34, HBA 8, HBD 1, PSA 99.23, QED 0.46
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C3CC3)C2)=C1Cl
InChIKey: NOTRJPHGIBGDBL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.82, ALogP 2.75, HBA 6, HBD 1, PSA 84.42, QED 0.77
Compound (SMILES): COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIKey: PUWKGIFUJCSXAR-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.39, ALogP 4.18, HBA 7, HBD 3, PSA 105.07, QED 0.45
Compound (SMILES): C#CC(C)N(C)[C@H](C)Cc1ccccc1
InChIKey: CCOYLRLGWKAPNS-ZGTCLIOFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human full length recombinant MAO-B expressed in insect cells using kynuramine as substrate
Measurement: IC50 = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 201.31, ALogP 2.57, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): COC(=O)CCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21
InChIKey: SXRBQNWADWXMHL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.52, ALogP 2.46, HBA 6, HBD 1, PSA 72.8, QED 0.51
Compound (SMILES): N#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCc1ccc(Cl)cc1
InChIKey: VDEJZMWVYVFERO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.79, ALogP 3.42, HBA 5, HBD 2, PSA 107.45, QED 0.57
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: VNTHNHPPHKBBEW-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 540.66, ALogP 3.32, HBA 4, HBD 2, PSA 98.82, QED 0.29
Compound (SMILES): CCc1nc2cc([N+](=O)[O-])ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIKey: OJQQGGLLQBAHPR-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 345.38, ALogP 3.05, HBA 6, HBD 0, PSA 95.1, QED 0.53
Compound (SMILES): CN1C(=O)C2(CC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: WETSQKZVPSQMOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 374.43, ALogP 0.81, HBA 7, HBD 2, PSA 121.52, QED 0.82
Compound (SMILES): Cc1ccc(N(C)C)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: HMQQBSYXOCHDCF-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-Arg-Leu-Arg-Gly-Gly-AMC acetate as substrate by fluorometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C1NC(c2ccccc2)Nc2cccc(Cl)c21
InChIKey: ODBQDJLEOQRRNZ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.71, ALogP 3.19, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@@H](Cc1ccc(F)cc1)C2)c1ccccc1
InChIKey: KSQMGWVHHXRWKF-XGARDCMYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 339.45, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COC(=O)C(=C/C=C/C=C/c1ccc(N(C)C)cc1)C(=O)OC
InChIKey: KAAOEKKXMBNJTE-KQQUZDAGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) measured by competitive radioligand binding assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 315.37, ALogP 2.59, HBA 5, HBD 0, PSA 55.84, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(=O)c1cc3ccccc3[nH]1)C(=O)N2
InChIKey: YWYQZNBUXHKGDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) by HotSpotM assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.34, ALogP 2.56, HBA 3, HBD 3, PSA 86.35, QED 0.63
Compound (SMILES): c1ccc2c(CCNCCC3CCCCCC3)c[nH]c2c1
InChIKey: KKCCFJLKYWLUFQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 284.45, ALogP 4.66, HBA 1, HBD 2, PSA 27.82, QED 0.59
Compound (SMILES): CC(C)[Si](OCCC1COC2(C=CC(=O)C=C2)N(C)C1=O)(C(C)C)C(C)C
InChIKey: CTHTZTIMQNXHQB-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 393.6
Compound (SMILES): c1ccc(COc2ccc(-c3nc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1
InChIKey: FMXPOTMHFZSDTP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 387.44, ALogP 3.44, HBA 6, HBD 1, PSA 76.16, QED 0.57
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1cccc(OC(F)(F)F)c1
InChIKey: LNVUVZMDLZJDDY-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 377.36, ALogP 1.58, HBA 5, HBD 3, PSA 95.86, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(C#N)CC2)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: WSPDMVGHWSMUCI-SOZISNCCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 571.65, ALogP -0.36, HBA 10, HBD 5, PSA 215.23, QED 0.16
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: OXFMICNRYYAEKQ-CXNSMIOJSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1119.03
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(-c3ccccc3)c2)n1
InChIKey: AXMYVKWQCWGHAI-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.45, ALogP 3.75, HBA 5, HBD 2, PSA 92.67, QED 0.53
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2ccc(Cl)cc2Cl)CC3=O)[C@@H](O)C1
InChIKey: RHMZROQDZHOQQS-FWGPOVQZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 438.31, ALogP 3.89, HBA 6, HBD 3, PSA 90.23, QED 0.66
Compound (SMILES): COc1cc(Cn2ccc3ccc(-c4c(C)noc4C)cc32)cc(OC)c1
InChIKey: MCNSDDCHPIRXOP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 362.43, ALogP 4.98, HBA 5, HBD 0, PSA 49.42, QED 0.5
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: MVDJPUVLCKJATA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 417.48, ALogP 4.88, HBA 4, HBD 1, PSA 50.38, QED 0.5
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)c2cc1OC
InChIKey: YKDCWZQOYSBNAE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 554.74, ALogP 5.75, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): O=C(C[C@H](CCNC(=O)C1COC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: BOUOJHCTTULLPZ-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 575.63, ALogP 3.99, HBA 6, HBD 3, PSA 114.35, QED 0.38
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@@H](NCc4cccc(OC(F)(F)F)c4)CC3)c3ncnc(N)c23)cc1
InChIKey: UMVHKZFLUNUQOH-BGYRXZFFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 511.55, ALogP 5.86, HBA 7, HBD 2, PSA 87.22, QED 0.32
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(-c2ccc(N)nc2)n1
InChIKey: VDKXQSALRREISY-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 306.33, ALogP 1.39, HBA 6, HBD 3, PSA 119.81, QED 0.38
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: AWIHTKADQXTASI-NTISSMGPSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.43, ALogP 1.19, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2CCc1ccccc1
InChIKey: QJDVHKWUCBDPJD-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 281.31, ALogP 2.47, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: ROYWTEVOUXCCBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to carbonic anhydrase 1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 312.78, ALogP 2.31, HBA 4, HBD 3, PSA 92.42, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccccc2)cc1
InChIKey: BAKDQADLBJLSII-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 170.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.36, ALogP 3.19, HBA 4, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIKey: BQSIRVPTCKHWKR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 308.77, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O
InChIKey: JXKAIXFVQPGJHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.56, ALogP 3.23, HBA 7, HBD 1, PSA 79.18, QED 0.62
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(-c3nccs3)nc3ccccc32)cc1
InChIKey: PTWKTTWLFXOLPM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 588.76, ALogP 7.04, HBA 8, HBD 1, PSA 103.18, QED 0.17
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4F)CC3c3ccc(F)cc3)cc2)S1
InChIKey: VGHMSLZMRYYKFP-BHGWPJFGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 537.52, ALogP 5.18, HBA 6, HBD 1, PSA 88.07, QED 0.44
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(F)c1
InChIKey: QGZBFJWFSOJKDU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 408.46, ALogP 3.9, HBA 4, HBD 2, PSA 101.73, QED 0.53
Compound (SMILES): c1ccc(-c2nc(Cc3c[nH]c4cnccc34)nnc2-c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: SOTOYTMFBHJQEN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 462.56, ALogP 4.5, HBA 6, HBD 1, PSA 79.82, QED 0.4
Compound (SMILES): O=C(c1cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc2n1Cc1ccccc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: LWSJQXAZNLLOKK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 813.76, ALogP 8.91, HBA 10, HBD 0, PSA 111.64, QED 0.12
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: BROLJTKQRJMMHO-LWAJAQLZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 481.6, ALogP 6.24, HBA 4, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc3nc(Cl)nc(N[C@@H]4C[C@H]5CC[C@@H]4C5)c3c2)c1
InChIKey: IDPLKMXPRCYLIQ-IOHHAYIISA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.86, ALogP 6.57, HBA 3, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): CCc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(S(N)(=O)=O)c1
InChIKey: MFDUTXMPNQGZAQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.52, ALogP 4.32, HBA 4, HBD 2, PSA 101.73, QED 0.5
Compound (SMILES): Nc1ccc(Oc2cccc(NC(=O)Nc3ccc(F)cc3)c2)cn1
InChIKey: NJBIZZUTJPXTGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 338.34, ALogP 4.24, HBA 4, HBD 3, PSA 89.27, QED 0.66
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(CCN6CCOCC6)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: HMTIVTZESXYYSZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 631.66, ALogP 4.28, HBA 9, HBD 1, PSA 107.17, QED 0.26
Compound (SMILES): COc1ccc2c(CO)cn(C)c2c1C(=O)NCC(F)(F)F
InChIKey: NPNLCSOKMGDMTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of full-length ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetry
Measurement: IC50 = 85800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 316.28, ALogP 1.97, HBA 4, HBD 2, PSA 63.49, QED 0.91
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(c4cccc(OC)c4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: XSERJKURNUKUNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 570.62, ALogP 6.13, HBA 6, HBD 2, PSA 92.37, QED 0.26
Compound (SMILES): CN(C)C(C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: ITTUMHLWRANNNK-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.4, ALogP 3.11, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): CN(C(=O)Cn1nc2c(c1C(F)(F)F)CC(C)(C)C2)c1ccccc1
InChIKey: ZWDFDSJQEMLLMP-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 351.37, ALogP 3.69, HBA 3, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): NCC1CN(c2c(-c3cccc(Cl)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: KUYKYNLBOTYHIY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 425.87, ALogP 4.62, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc2c(c1)nc(SCC(=O)N1CCOC1=O)n2Cc1ccccc1
InChIKey: CKMLMXGIKGMFOC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 423.54, ALogP 4.45, HBA 6, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(Cl)ccc(OC)c1F
InChIKey: AJVITEJNDAKYPL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 524.98, ALogP 4.02, HBA 7, HBD 1, PSA 87.38, QED 0.34
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccc3Cl)C2=O)cc1
InChIKey: BQVBICUYRPZVOR-XSFVSMFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.94, ALogP 5.52, HBA 3, HBD 2, PSA 75.43, QED 0.39
Compound (SMILES): c1ccc(Cc2ccc(-c3ccnc4[nH]c5ccc(-c6ccc(N7CCN(Cc8cccnc8)CC7)cc6)cc5c34)cc2)cc1
InChIKey: OPVIRWXYXMFFSP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.76, ALogP 8.36, HBA 4, HBD 1, PSA 48.05, QED 0.2
Compound (SMILES): CCc1ccc2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1
InChIKey: QQKBNZFZFOSTFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): CN1Cc2ccc(F)cc2OCCNC(=O)c2cnn3cc(F)c1nc23
InChIKey: KADUACHHWZCSKV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 359.34, ALogP 1.77, HBA 6, HBD 1, PSA 71.76, QED 0.66
Compound (SMILES): CCOc1cc(C)cc(-c2cc(C(=O)N[C@@H](CN)c3ccccc3)ccc2C)c1.Cl
InChIKey: HGBBDAOJYWACSR-JIDHJSLPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 388.51, ALogP 4.8, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): O=C1NCCc2c1cc(-c1ccncc1)n2Cc1ccccc1
InChIKey: SRUDZBMASYXMNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 303.37, ALogP 2.88, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(Cc5ccc(CC(=O)NO)cc5)c4)nc3c2)c1
InChIKey: BTSVXLBQIWWXQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.7, ALogP 4.74, HBA 10, HBD 3, PSA 126.66, QED 0.13
Compound (SMILES): CN1CCN(c2ccc3[nH]c(Cc4nc5c(c(=O)[nH]c(=O)n5C)n4Cc4ccccc4)nc3c2)CC1
InChIKey: AFWMZFRRHKPQLS-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 484.56, ALogP 1.69, HBA 8, HBD 2, PSA 107.84, QED 0.39
Compound (SMILES): COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)ccc1F
InChIKey: JYQOHBMZRSOTNX-LDADJPATSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.65, ALogP 6.73, HBA 5, HBD 0, PSA 73.64, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(/C=N/Nc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIKey: LZYBFQAZKJGJLL-NUGSKGIGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta (unknown origin) by Kinase-Glo Max assay kit
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.85, ALogP 4.75, HBA 7, HBD 1, PSA 67.46, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: QOPVOGBTMQCIAB-QBOWUWCZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 975.16, ALogP 0.49, HBA 13, HBD 8, PSA 332.66, QED 0.05
Compound (SMILES): Cc1cccc(C2NC(=O)c3c(Cl)cccc3N2)c1
InChIKey: OBDBCXGMLSMARG-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 272.74, ALogP 3.5, HBA 2, HBD 2, PSA 41.13, QED 0.83