lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(O)c(C)c1-c1c(N)c(=O)[nH]c2cc(Cl)cnc12
InChIKey: WEFCPBXWZRVDHL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of GST-tagged PKMYT1 (unknown origin) preincubated with compound for 15 mins followed by ATP addition and measured after 60 mins ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 315.76, ALogP 3.15, HBA 4, HBD 3, PSA 92, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: YZCDXFTYZODIPW-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 359.38, ALogP 3.25, HBA 6, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(-c4cncc(O[C@H]5CCOC5)c4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: ZWNJCKKTOIHMCA-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 599.96, ALogP 3.13, HBA 10, HBD 1, PSA 121.32, QED 0.3
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccccc2Cl)c2ccc(Cl)cc12
InChIKey: FJXBZSHLRJWBCW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 452.32, ALogP 3.95, HBA 6, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCC(=O)NO
InChIKey: XJRJBJLGXHRBHY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.53, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.26
Compound (SMILES): COc1cccnc1S(=N)(=O)/C=C/c1ncccc1Cl
InChIKey: OUJJCYBFXRVLJA-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.78, ALogP 3.22, HBA 5, HBD 1, PSA 75.93, QED 0.94
Compound (SMILES): CNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1C
InChIKey: BQZRNQRETOSUJW-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.52, ALogP 5.25, HBA 6, HBD 2, PSA 97.42, QED 0.43
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(F)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: SGXBCNLTXGVPCY-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 581.58, ALogP 6.78, HBA 7, HBD 1, PSA 99.61, QED 0.2
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2cc(Cl)ccc12)c1ccccc1
InChIKey: CPLIOFXRHHIXSG-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.93, ALogP 6.88, HBA 2, HBD 1, PSA 41.99, QED 0.37
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4cnn[nH]4)ccn23)n1
InChIKey: LUMTXRKTKYKINK-BBRMVZONSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.42, ALogP 2.29, HBA 7, HBD 3, PSA 95.82, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1N1CCN(C)CC1
InChIKey: QZICPHAJSKRRGR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.61, ALogP 3.57, HBA 7, HBD 2, PSA 94.87, QED 0.31
Compound (SMILES): O=C(Nc1cc2c(cc1Cl)NC(=S)C2)c1ccccc1
InChIKey: ATRLNTBVIPJXCX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A (1-425) light chain using 66-mer peptide substrate measured after 10 mins by 66-mer LC-MS based assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 302.79, ALogP 3.89, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cccnc2)c2c(N)ncnc21
InChIKey: GVSBKVKVHWARPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 460.5, ALogP 4.85, HBA 8, HBD 1, PSA 112.72, QED 0.4
Compound (SMILES): C=C1C(=O)OCC1C(O)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: BFTQIZSVXZMCTI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.81, ALogP 2.14, HBA 6, HBD 1, PSA 85.6, QED 0.66
Compound (SMILES): Cn1cncc1-c1cc(-c2ccc(F)cc2F)cc2c1CNC2=O
InChIKey: UYPRIXVJTXCLQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of human mGlu3R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.32, ALogP 3.28, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)c(F)cc21
InChIKey: ADTMDSSNIABXKG-KQRZERNSSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.35, ALogP 3.07, HBA 3, HBD 1, PSA 54.35, QED 0.85
Compound (SMILES): Nc1cc(-c2ccc3c(c2)CC(=O)N(c2ccccc2)CC3)ccn1
InChIKey: GPXQQRVBMWXGOC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at >>Km concentration
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.4, ALogP 3.46, HBA 3, HBD 1, PSA 59.22, QED 0.78
Compound (SMILES): COC(=O)CCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: YJJKXMWHMGDOHV-XYWHTSSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 551.56, ALogP 5.77, HBA 6, HBD 3, PSA 114.99, QED 0.24
Compound (SMILES): Clc1cc2cc[nH]c2cc1CNc1cnc2ccccc2c1
InChIKey: SIQYYOXLNXEMNU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 307.78, ALogP 4.98, HBA 2, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2-c2ccccc2)c1
InChIKey: FGBHDSWBHJKJSN-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 82120 nM (pChEMBL 4.090000152587891)
Descriptors: MW 382.4, ALogP 2.57, HBA 5, HBD 2, PSA 113.43, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCOC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: DIFQMTXXBDACGK-RMKNXTFCSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 428.89, ALogP 4.9, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: OIPOSDCNLHDNCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 449.49, ALogP 2.84, HBA 7, HBD 2, PSA 129.2, QED 0.47
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: CVHOAQQGWYCMFU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.37, ALogP 3.8, HBA 4, HBD 1, PSA 67.77, QED 0.61
Compound (SMILES): Cn1cncc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: OFAOKGFPYUBEJC-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(CC3CC3)C2=O)cc1
InChIKey: HTNBHIGUQNJUBJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 348.4, ALogP 3.3, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N(C)CCN(C)C)cc(F)c3OCCCO)nc2N1C1CCCC1
InChIKey: YGKGGTAKOFEWFZ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.69, ALogP 3.62, HBA 9, HBD 2, PSA 97.3, QED 0.39
Compound (SMILES): Cc1ccccc1CC1OC(=O)c2cc(N3CCNC[C@H]3C)ccc21
InChIKey: LFPSFCCMRASSCJ-IWPPFLRJSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.44, ALogP 3.25, HBA 4, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(OCc4ccccc4)c3)n2)C1
InChIKey: AMKDZSUBJLWBBL-LJQANCHMSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.58, ALogP 3.13, HBA 9, HBD 3, PSA 135.36, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc2[nH]ccc2cc1Cl
InChIKey: SKFDZKMUCKOXCS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 305.16, ALogP 4.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: KFPBAQKDPGNAIM-ZEQRLZLVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): S=C1Cc2cc(-c3ccc(Cl)cc3Cl)ccc2N1
InChIKey: KMABUSYGROIIBH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.21, ALogP 4.96, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): C=CC(=O)N1CCc2c(nc(C)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: UMLIFSVONCOHLY-CYBMUJFWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 429.91, ALogP 2, HBA 8, HBD 1, PSA 96.37, QED 0.72
Compound (SMILES): O=C(Nc1cnccc1-c1ccc2c(c1)OCO2)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: URXDYCUBVFJMRC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 434.46, ALogP 5.27, HBA 5, HBD 2, PSA 89.13, QED 0.4
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c(C(=O)NCCCCCCC(=O)NO)nn(CCc3ccccc3)c1-2
InChIKey: ZUYCQBNUAWWQLL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.68, ALogP 5.35, HBA 7, HBD 3, PSA 122.28, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2Cc2ccccc2)CC1
InChIKey: JFJXCACXSCLUAC-BUHFOSPRSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.51, ALogP 4.27, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCn1cc(cn1)-c1nc(ncc1F)N2
InChIKey: GAGVLABBMCXUKL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 549.65, ALogP 4.16, HBA 9, HBD 2, PSA 106.43, QED 0.5
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(Br)c1
InChIKey: CUPARKQNGKMHLK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.35, ALogP 4.92, HBA 4, HBD 2, PSA 57.26, QED 0.54
Compound (SMILES): O=C(Nc1nc(CN2CCSCC2)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: KFOPNXFVJUPRHD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.95, ALogP 3.67, HBA 7, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1cccnc1
InChIKey: ZHYRFRJWCWSDSM-CQSZACIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 3383 nM (pChEMBL 5.46999979019165)
Descriptors: MW 429.45, ALogP 3.74, HBA 5, HBD 2, PSA 73.91, QED 0.65
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)cc1F
InChIKey: OZIRRAGBXUNSKX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.9, ALogP 3.49, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): CNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1C(F)(F)F
InChIKey: GZULJSWWHXJVTH-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 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.49, ALogP 5.96, HBA 6, HBD 2, PSA 97.42, QED 0.35
Compound (SMILES): CNC1=NC(=O)C2(CCc3ncccc32)c2nc(C(F)(F)F)ccc21
InChIKey: WOBUJINOXXZJRR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.31, ALogP 2.23, HBA 4, HBD 1, PSA 67.24, QED 0.79
Compound (SMILES): C[C@H]1NC(=O)N[C@H]1CCCCCC(=O)NCCOCCOCCOCCn1cc(-c2ccc(O[C@H]3CCCc4c(C(F)(F)F)nn(-c5cccc(C(=O)N(C)c6ccc(C7(C(F)(F)F)N=N7)cc6)c5)c43)cc2)nn1
InChIKey: WUHPHKNKIWJBRS-DWZBTYTLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing HS-YFP assessed as restoration of channel function incubated for 24 hrs by florescence based analysis
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1038.06
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CC(=O)N3)n1
InChIKey: YPHOHKHSLDZXCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 343.41, ALogP 2.19, HBA 5, HBD 2, PSA 91.92, QED 0.48
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc([N+](=O)[O-])c1
InChIKey: JDRPXOTWQNEXNP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.37, ALogP 2.97, HBA 7, HBD 1, PSA 132.87, QED 0.67
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: QEHFUYUUDIFIFV-AREMUKBSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 623.8, ALogP 4.98, HBA 10, HBD 3, PSA 132.39, QED 0.31
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3scc(C)c3n2)n1
InChIKey: BBZQFYHHWGCYQK-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.48, ALogP 3.79, HBA 7, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): COc1cc(C(=O)O)ccc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIKey: IQHHUEHNLHOTTD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.8, ALogP 3.16, HBA 4, HBD 2, PSA 92.7, QED 0.86
Compound (SMILES): COc1cccc(Nc2ncc(C3CCN(C)CC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: UISXPDDNFOZHMW-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 411.55, ALogP 3.75, HBA 7, HBD 3, PSA 82.54, QED 0.67
Compound (SMILES): N#Cc1cnn(C2(CNc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CN(C(N)=O)C2)c1
InChIKey: AAFZADQDVVGAJJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Inhibition of human MRGPRX2 expressed in CHO-K1 cells assessed as Ca2+ release incubated for 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 449.82, ALogP 3.18, HBA 6, HBD 2, PSA 112.86, QED 0.63
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCC2CCCCO2)n1
InChIKey: CCAOLTJOLDULMU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 335.49, ALogP 5.03, HBA 4, HBD 1, PSA 51.58, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CC(=O)Oc2cc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: YEFSPEAKVJZDSD-NBVRZTHBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using fluorogenic-McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate
Measurement: IC50 = 21130 nM (pChEMBL 4.670000076293945)
Descriptors: MW 748.72, ALogP 8.05, HBA 13, HBD 1, PSA 170.99, QED 0.02
Compound (SMILES): COc1ccnc(S(=N)(=O)/C=C/c2ncccc2C(F)(F)F)c1
InChIKey: RZYDMIUOMNXXMI-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 343.33, ALogP 3.58, HBA 5, HBD 1, PSA 75.93, QED 0.92
Compound (SMILES): O[C@H]1CC[C@@H](N[C@@H]2CCC[C@@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HXDMWUWMEMYULD-UMPJEAMMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 328.28, ALogP 4.52, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: GBVSZTWYAOJVQB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 526.4, ALogP 5.95, HBA 4, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(Cl)c1F
InChIKey: JCVQDWQXBVUENR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc3nc(-c4cccc(CNCCO)c4)[nH]c3c2C)cc1
InChIKey: NYXZGBYWXLXWBG-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.52, ALogP 4.46, HBA 5, HBD 3, PSA 87.24, QED 0.28
Compound (SMILES): Nc1nc2c(CN3C[C@H](COP(=O)(O)O)[C@@H](O)C3)c[nH]c2c(=O)[nH]1
InChIKey: IDQSHVKYXOEZDQ-SFYZADRCSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.28, ALogP -1.26, HBA 7, HBD 6, PSA 177.79, QED 0.36
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccc(F)cc1F
InChIKey: XJQMZQFICFWCNG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.64, ALogP 5.48, HBA 4, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): C=CCn1c(=O)c2c(OC)nc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: BYEPEBPOBIRJPJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 530.63, ALogP 2.89, HBA 11, HBD 2, PSA 113.57, QED 0.33
Compound (SMILES): CCn1nccc1-c1cc(-c2nnco2)c2c(C)nn(-c3ccccc3F)c2n1
InChIKey: QZJPATCFNZPMAJ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.39, ALogP 3.8, HBA 8, HBD 0, PSA 87.45, QED 0.46
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: IOROZPCFLXREPG-IBGZPJMESA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 367.43, ALogP 3.92, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): Cc1cc(F)ccc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIKey: ZDYDTEDVLUSAET-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 340.4, ALogP 3, HBA 4, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): N.N.N.N.O=P(O)(O)OC[C@H]1CNC[C@@H]1OP(=O)(O)O
InChIKey: XAFVRNFGMXGPBR-GJAVXFBXSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.11, ALogP -1.21, HBA 5, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): COc1ccc(CN[C@@H]2COC[C@H]2O)cc1Cn1c2ccccc2c2nc(N)nc(N[C@H](CCO)C(C)C)c21
InChIKey: JFJHJCXHRWVJKM-CQOQZXRMSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 534.66, ALogP 2.89, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccccc12
InChIKey: SABUQBORIPXFFM-FIBGUPNXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 542.67, ALogP 4.63, HBA 8, HBD 2, PSA 134.23, QED 0.35
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc(Cl)ccc2C)cc(C(=O)O)c1
InChIKey: AZDZLSHYECSMHZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.8, ALogP 3.16, HBA 4, HBD 2, PSA 92.7, QED 0.86
Compound (SMILES): O=C(Nc1cnc2cccnc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: ORDXQISDDFOIGO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 322.76, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccccc3)cc2)nc(N2CCC[C@@H](NC(=O)CCl)C2)n1
InChIKey: IWUMAJOZNBWQKJ-MRXNPFEDSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.93, ALogP 3.31, HBA 8, HBD 3, PSA 118.29, QED 0.47
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@]2(O)CC[C@@H](C(=O)[O-])O[C@H]2[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C.[Na+]
InChIKey: ICUBMSJENMZZNS-ICXSPSPJSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Binding affinity to recombinant human P-selectin assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 834.82, ALogP 0.66, HBA 18, HBD 5, PSA 269.57, QED 0.12
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UKVYROQSHUDJLU-YBFXNURJSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.25, ALogP 6.47, HBA 1, HBD 1, PSA 29.1, QED 0.32
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Br)cc1)c1ccc(Br)s1
InChIKey: HUCASFPBXHFTGC-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 25630 nM (pChEMBL 4.590000152587891)
Descriptors: MW 398.12, ALogP 5.73, HBA 2, HBD 0, PSA 17.07, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: SBEMQHBXSZCJIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 487.46, ALogP 3.85, HBA 6, HBD 2, PSA 119.97, QED 0.44
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(NCCC3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ncc12
InChIKey: OYRBGYNPZOBZKK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 635.74, ALogP 5.54, HBA 8, HBD 2, PSA 125.87, QED 0.23
Compound (SMILES): O=C(N[C@H]1CCc2ccccc21)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: JOBNMVRFNGTPDC-QHCPKHFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.45, ALogP 5.32, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CCCC(=O)O[C@H]1[C@H]2[C@H](CCN3CCC[C@@H]23)CC(C)(C)[C@H]1OC(=O)CCC
InChIKey: DMCFVRJPTDZVOB-ZALSBGIRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human Sigma 1 receptor expressed in HEK-T cell membrane assessed as inhibition constant incubated for 90 mins by competitive binding assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.54, ALogP 3.94, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cccnc3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: PGOTYSBDAJDYAV-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 487.6, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): S=C1Cc2c(Br)cccc2N1
InChIKey: ODHOUUVWUFVFFB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 228.11, ALogP 2.74, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: HMITULLJXVWHQB-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.52, ALogP 2.2, HBA 6, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@@H]1C
InChIKey: RMMXRELXLSGASZ-BGYRXZFFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 598.65, ALogP 5.35, HBA 8, HBD 1, PSA 115.35, QED 0.31
Compound (SMILES): COc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1F
InChIKey: SILULPDXMHXPDI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 361.41, ALogP 3.67, HBA 5, HBD 1, PSA 60.81, QED 0.82
Compound (SMILES): CCCCNc1nc(N)nc2c3ccccc3n(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: VQGYCVLMGAGMKS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.61, ALogP 5.08, HBA 7, HBD 3, PSA 90.02, QED 0.29
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: ZOCDBXQJMLEJPH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 565.62, ALogP 5.24, HBA 7, HBD 2, PSA 105.68, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3sc(-c4c[nH]nc4C(C)C)nc3c2)cc1C#Cc1cnc2cccnn12
InChIKey: VWAKMSUPUVTTJX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 517.62, ALogP 5.81, HBA 7, HBD 2, PSA 100.86, QED 0.29
Compound (SMILES): CCCN1CCC(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)CC1
InChIKey: BYEXTUMBWIOWLY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 401.51, ALogP 3.48, HBA 6, HBD 1, PSA 76.83, QED 0.73
Compound (SMILES): N#Cc1ccc(Nc2nccc(/C(=N/N)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIKey: LYVJMKYYRRZVPP-XBQJKBNESA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.46, ALogP 5.36, HBA 7, HBD 2, PSA 123.77, QED 0.22
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)c1-c1ccccc1
InChIKey: QALYAVBQOZWXJM-WHIWCKBPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 514.65, ALogP 5.34, HBA 4, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CC1CCC(C(=O)Nc2nc(-c3cccs3)c(CC(=O)N3CCN(C)CC3)s2)CC1
InChIKey: ZLQAEANISSHOLB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at HCA1 (unknown origin)
Measurement: EC50 ~ 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 446.64, ALogP 3.95, HBA 6, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): CNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1OC(F)(F)F
InChIKey: FRCSJTMLNQHPBL-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 = 1998 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.48, ALogP 5.84, HBA 7, HBD 2, PSA 106.65, QED 0.33
Compound (SMILES): CCCC(=O)O[C@@H]1C2=CCN3CCC[C@@H]3[C@H]2CCC1(C)C
InChIKey: CTAJGUXNUNXWKZ-YSVLISHTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human Sigma 1 receptor expressed in HEK-T cell membrane assessed as inhibition constant incubated for 90 mins by competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.44, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: MSUHTHREMKQHQA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.37, ALogP 3.13, HBA 6, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): COc1cncc(NC(=O)c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: CFMNPBKCRYNDBQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 124.19 nM (pChEMBL 6.909999847412109)
Descriptors: MW 344.37, ALogP 3.89, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): Nc1nc2cc(-c3cccc(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3F)ccn2n1
InChIKey: WCZYJWNVPLJLFK-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.88, ALogP 3.62, HBA 6, HBD 3, PSA 105.54, QED 0.43
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1ncnc(n1)N2
InChIKey: ZESSORNRIKZVLM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 576.67, ALogP 4.74, HBA 9, HBD 2, PSA 110.73, QED 0.46
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)N[C@H]3C[C@H](NC(=O)NCCOCCOCCNC(=O)CCN4CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)C3)CC2)c2c1CCO2
InChIKey: SVUSMGZFVGTVKI-INUXSMKFSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1134.17
Compound (SMILES): Cc1ccc2c(=O)c3cc(Cl)cc(CC(=O)O)c3[nH]c2c1C
InChIKey: KTUUBLLMDPSBCY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 3.58, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): C/C(=C\c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1)C1CCCC1
InChIKey: ZQQGJZGSYJHUEA-JQIJEIRASA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 456.97, ALogP 3.57, HBA 7, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(Cl)c(Nc2ccsc2C(=O)O)c(C2CC2)c1
InChIKey: MBASVBWOEGCVCO-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 387.89, ALogP 5.73, HBA 4, HBD 3, PSA 78.01, QED 0.52